##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.0.1.  #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
data_I_108K
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
4-vinylbenzoic acid
;
_chemical_name_common     '4-vinylbenzoic acid'
_chemical_formula_moiety     'C9 H8 O2'
_chemical_formula_sum     'C9 H8 O2'
_chemical_formula_weight     148.15
_chemical_melting_point     416
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 1 21/n 1'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 'x, y, z'
    2 '-x+1/2, y+1/2, -z+1/2'
    3 '-x, -y, -z'
    4 'x-1/2, -y-1/2, z-1/2'
_cell_length_a     8.3945(9)
_cell_length_b     6.4096(7)
_cell_length_c     13.8798(14)
_cell_angle_alpha     90.00
_cell_angle_beta     103.899(4)
_cell_angle_gamma     90.00
_cell_volume     724.94(13)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     9603
_cell_measurement_theta_min     2.6
_cell_measurement_theta_max     27.5
_cell_measurement_temperature     108(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colorless
_exptl_crystal_size_max      .50
_exptl_crystal_size_mid      .40
_exptl_crystal_size_min      .30
_exptl_crystal_density_diffrn     1.357
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     312
_exptl_absorpt_coefficient_mu      .096
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     'ABSCOR (Higashi, 1995)'
_exptl_absorpt_correction_T_min      .9520
_exptl_absorpt_correction_T_max      .9720
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     108(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'Rigaku ratating anode Ultrax18'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method     'Oscillation Photograph'
_diffrn_detector_area_resol_mean     10
_diffrn_reflns_number     6316
_diffrn_reflns_av_R_equivalents      .0339
_diffrn_reflns_av_sigmaI/netI      .0214
_diffrn_reflns_theta_min     2.59
_diffrn_reflns_theta_max     27.48
_diffrn_reflns_theta_full     27.48
_diffrn_measured_fraction_theta_max      .996
_diffrn_measured_fraction_theta_full      .996
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -8
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     17
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     1653
_reflns_number_gt     1567
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .0404
_refine_ls_R_factor_gt      .0390
_refine_ls_wR_factor_ref      .1072
_refine_ls_goodness_of_fit_ref     1.054
_refine_ls_restrained_S_all     1.054
_refine_ls_number_reflns     1653
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     refxyz
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0635P)²+0.1621P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max     <0.001
_refine_ls_shift/su_mean     <0.001
_refine_diff_density_max      .377
_refine_diff_density_min      -.205
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_extinction_coef      .045(6)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement     'PROCESS-AUTO'
_computing_data_reduction     'TEXSAN (Rigaku, 1999)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEP3 for Windows (Farrugia, 1998)'
_computing_publication_material     'SHELXL97'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    O1  .69007(10)  .51215(12)  .47417(6)  .0283(2) Uani d . 1 . . O
    HO1  .627(4)  .592(5)  .503(2)  .034 Uiso d P  .51(2) . . H
    O2  .50393(9)  .25638(13)  .44913(6)  .0257(2) Uani d . 1 . . O
    HO2  .452(4)  .335(5)  .475(2)  .031 Uiso d P  .49(2) . . H
    C1  .98244(11)  -.06138(15)  .34383(7)  .0194(2) Uani d . 1 . . C
    C2 1.02545(11)  .14209(16)  .37601(7)  .0214(2) Uani d . 1 . . C
    H2 1.1320(16)  .195(2)  .3756(10)  .026 Uiso d . 1 . . H
    C3  .91517(12)  .26869(16)  .40778(7)  .0209(2) Uani d . 1 . . C
    H3  .9440(16)  .409(2)  .4296(10)  .025 Uiso d . 1 . . H
    C4  .75938(11)  .19427(15)  .40953(7)  .0188(2) Uani d . 1 . . C
    C5  .71481(11)  -.00747(15)  .37755(7)  .0201(2) Uani d . 1 . . C
    H5  .6087(16)  -.059(2)  .3796(10)  .024 Uiso d . 1 . . H
    C6  .82498(12)  -.13235(15)  .34379(7)  .0202(2) Uani d . 1 . . C
    H6  .7948(16)  -.273(2)  .3223(10)  .024 Uiso d . 1 . . H
    C7 1.09875(12)  -.20408(16)  .31316(7)  .0226(2) Uani d . 1 . . C
    H7 1.0512(16)  -.329(2)  .2846(10)  .027 Uiso d . 1 . . H
    C8 1.25780(13)  -.17151(18)  .32344(8)  .0261(3) Uani d . 1 . . C
    H8A 1.3130(18)  -.044(2)  .3520(11)  .031 Uiso d . 1 . . H
    H8B 1.3260(18)  -.276(2)  .3040(11)  .031 Uiso d . 1 . . H
    C9  .64314(12)  .32874(15)  .44628(7)  .0198(2) Uani d . 1 . . C
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    O1  .0320(4)  .0198(4)  .0366(4)  -.0013(3)  .0151(3)  -.0032(3)
    O2  .0192(4)  .0282(4)  .0310(4)  -.0003(3)  .0083(3)  -.0032(3)
    C1  .0184(4)  .0226(5)  .0168(4)  .0003(3)  .0034(3)  -.0001(3)
    C2  .0180(4)  .0248(5)  .0212(5)  -.0038(4)  .0044(3)  -.0023(4)
    C3  .0208(5)  .0212(5)  .0204(5)  -.0036(4)  .0045(3)  -.0023(3)
    C4  .0185(5)  .0202(5)  .0173(4)  .0006(3)  .0032(3)  .0010(3)
    C5  .0169(4)  .0216(5)  .0211(4)  -.0009(3)  .0032(3)  .0013(3)
    C6  .0195(4)  .0191(5)  .0210(4)  -.0015(3)  .0028(3)  -.0004(3)
    C7  .0224(5)  .0238(5)  .0217(5)  .0003(4)  .0054(4)  -.0032(4)
    C8  .0224(5)  .0298(5)  .0270(5)  .0022(4)  .0077(4)  -.0020(4)
    C9  .0203(4)  .0196(5)  .0193(5)  .0003(3)  .0044(3)  .0013(3)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    O1 HO1 .  .89(4) yes
    O1 C9 . 1.2703(12) yes
    O2 HO2 .  .80(4) yes
    O2 C9 . 1.2667(12) yes
    C1 C2 . 1.3975(14) yes
    C1 C6 . 1.3978(13) yes
    C1 C7 . 1.4734(14) yes
    C2 H2 .  .958(14) ?
    C2 C3 . 1.3806(14) yes
    C3 H3 .  .961(14) ?
    C3 C4 . 1.3978(13) yes
    C4 C5 . 1.3890(13) yes
    C4 C9 . 1.4813(13) yes
    C5 H5 .  .958(13) ?
    C5 C6 . 1.3869(14) yes
    C6 H6 .  .966(14) ?
    C7 H7 .  .939(15) ?
    C7 C8 . 1.3248(14) yes
    C8 H8B .  .963(15) ?
    C8 H8A .  .975(15) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    HO1 O1 C9 . . 119.6(19) ?
    HO2 O2 C9 . . 113(2) ?
    C2 C1 C6 . . 118.39(9) yes
    C2 C1 C7 . . 122.23(9) yes
    C6 C1 C7 . . 119.34(9) yes
    H2 C2 C3 . . 119.5(8) ?
    H2 C2 C1 . . 119.9(8) ?
    C3 C2 C1 . . 120.59(9) yes
    H3 C3 C2 . . 120.9(8) ?
    H3 C3 C4 . . 118.7(8) ?
    C2 C3 C4 . . 120.46(9) yes
    C5 C4 C3 . . 119.57(9) yes
    C5 C4 C9 . . 120.17(8) yes
    C3 C4 C9 . . 120.26(9) yes
    H5 C5 C6 . . 120.7(8) ?
    H5 C5 C4 . . 119.6(8) ?
    C6 C5 C4 . . 119.67(9) yes
    H6 C6 C5 . . 119.8(8) ?
    H6 C6 C1 . . 118.8(8) ?
    C5 C6 C1 . . 121.28(9) yes
    H7 C7 C8 . . 119.7(8) ?
    H7 C7 C1 . . 114.1(8) ?
    C8 C7 C1 . . 126.28(10) yes
    H8B C8 H8A . . 116.3(12) ?
    H8B C8 C7 . . 120.8(9) ?
    H8A C8 C7 . . 123.0(9) ?
    O2 C9 O1 . . 123.38(9) yes
    O2 C9 C4 . . 119.12(9) yes
    O1 C9 C4 . . 117.50(9) yes
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C8 C7 C1 C2 . . . . 9.06(16) yes
    O1 C9 C4 C3 . . . .  .99(14) yes
    O2 C9 C4 C3 . . . . -178.52(8) yes
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    O1 HO1 O2 3_666  .89(4) 1.72(4) 2.6114(11) 176(3) yes
    O2 HO2 O1 3_666  .80(4) 1.82(4) 2.6114(11) 172(3) yes
data_I_293K
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
4-vinylbenzoic acid
;
_chemical_name_common     '4-vinylbenzoic acid'
_chemical_formula_moiety     'C9 H8 O2'
_chemical_formula_sum     'C9 H8 O2'
_chemical_formula_weight     148.15
_chemical_melting_point     416
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 1 21/n 1'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 'x, y, z'
    2 '-x+1/2, y+1/2, -z+1/2'
    3 '-x, -y, -z'
    4 'x-1/2, -y-1/2, z-1/2'
_cell_length_a     8.2876(16)
_cell_length_b     6.5504(12)
_cell_length_c     14.247(2)
_cell_angle_alpha     90.00
_cell_angle_beta     102.651(8)
_cell_angle_gamma     90.00
_cell_volume     754.7(2)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     8554
_cell_measurement_theta_min     1.5
_cell_measurement_theta_max     27.5
_cell_measurement_temperature     293(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colorless
_exptl_crystal_size_max      .50
_exptl_crystal_size_mid      .40
_exptl_crystal_size_min      .30
_exptl_crystal_density_diffrn     1.304
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     312
_exptl_absorpt_coefficient_mu      .092
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     'ABSCOR (Higashi, 1995)'
_exptl_absorpt_correction_T_min      .9821
_exptl_absorpt_correction_T_max      .9906
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'Rigaku ratating anode Ultrax18'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method     'Oscillation Photograph'
_diffrn_detector_area_resol_mean     10
_diffrn_reflns_number     5865
_diffrn_reflns_av_R_equivalents      .0539
_diffrn_reflns_av_sigmaI/netI      .0582
_diffrn_reflns_theta_min     2.93
_diffrn_reflns_theta_max     27.47
_diffrn_reflns_theta_full     27.47
_diffrn_measured_fraction_theta_max      .991
_diffrn_measured_fraction_theta_full      .991
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -7
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     1718
_reflns_number_gt     1396
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .0620
_refine_ls_R_factor_gt      .0514
_refine_ls_wR_factor_ref      .1388
_refine_ls_goodness_of_fit_ref     1.071
_refine_ls_restrained_S_all     1.071
_refine_ls_number_reflns     1718
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     refxyz
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0661P)²+0.0872P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max     <0.001
_refine_ls_shift/su_mean     <0.001
_refine_diff_density_max      .181
_refine_diff_density_min      -.132
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_extinction_coef      .070(11)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement     'PROCESS-AUTO'
_computing_data_reduction     'TEXSAN (Rigaku, 1999)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEP3 for Windows (Farrugia, 1998)'
_computing_publication_material     'SHELXL97'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    O1  .68953(16)  .50975(19)  .47359(11)  .0823(4) Uani d . 1 . . O
    HO1  .636(7)  .576(8)  .507(3)  .099 Uiso d P  .53(4) . . H
    O2  .50421(13)  .26183(19)  .44964(9)  .0748(4) Uani d . 1 . . O
    HO2  .443(7)  .346(8)  .474(3)  .090 Uiso d P  .47(4) . . H
    C1  .98094(16)  -.0523(2)  .34578(10)  .0592(4) Uani d . 1 . . C
    C2 1.02382(18)  .1451(3)  .37687(11)  .0668(4) Uani d . 1 . . C
    H2 1.128(2)  .196(3)  .3759(13)  .080 Uiso d . 1 . . H
    C3  .91465(19)  .2704(3)  .40793(11)  .0652(4) Uani d . 1 . . C
    H3  .945(2)  .404(3)  .4317(13)  .078 Uiso d . 1 . . H
    C4  .75887(16)  .1997(2)  .41002(9)  .0565(4) Uani d . 1 . . C
    C5  .71478(17)  .0041(2)  .37877(11)  .0615(4) Uani d . 1 . . C
    H5  .607(2)  -.045(3)  .3777(12)  .074 Uiso d . 1 . . H
    C6  .82395(18)  -.1187(2)  .34586(11)  .0633(4) Uani d . 1 . . C
    H6  .794(2)  -.256(3)  .3244(12)  .076 Uiso d . 1 . . H
    C7 1.0970(2)  -.1924(3)  .31540(12)  .0726(5) Uani d . 1 . . C
    H7 1.053(2)  -.321(3)  .2899(14)  .087 Uiso d . 1 . . H
    C8 1.2534(2)  -.1638(4)  .32423(15)  .0854(6) Uani d . 1 . . C
    H8A 1.309(3)  -.033(3)  .3567(16)  .103 Uiso d . 1 . . H
    H8B 1.312(3)  -.273(3)  .3020(16)  .103 Uiso d . 1 . . H
    C9  .64365(17)  .3318(2)  .44629(10)  .0599(4) Uani d . 1 . . C
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    O1  .0794(8)  .0614(7)  .1171(10)  -.0111(6)  .0456(7)  -.0109(6)
    O2  .0557(6)  .0739(8)  .0991(9)  -.0073(5)  .0266(5)  -.0108(6)
    C1  .0544(7)  .0691(9)  .0543(7)  -.0025(6)  .0125(5)  -.0005(6)
    C2  .0516(7)  .0827(11)  .0688(9)  -.0153(7)  .0189(6)  -.0087(7)
    C3  .0611(8)  .0679(9)  .0692(9)  -.0155(7)  .0204(6)  -.0094(7)
    C4  .0529(7)  .0598(8)  .0571(7)  -.0038(6)  .0127(5)  .0033(6)
    C5  .0492(7)  .0603(8)  .0751(9)  -.0072(6)  .0140(6)  .0026(6)
    C6  .0580(8)  .0593(8)  .0723(9)  -.0065(6)  .0135(6)  -.0025(7)
    C7  .0659(9)  .0822(11)  .0715(9)  -.0042(8)  .0186(7)  -.0102(8)
    C8  .0665(10)  .1012(14)  .0932(12)  .0028(10)  .0274(8)  -.0135(11)
    C9  .0563(7)  .0588(8)  .0660(8)  -.0053(6)  .0166(6)  .0028(6)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    O1 HO1 .  .83(6) yes
    O1 C9 . 1.2611(19) yes
    O2 HO2 .  .87(7) yes
    O2 C9 . 1.2537(17) yes
    C1 C6 . 1.372(2) yes
    C1 C2 . 1.388(2) yes
    C1 C7 . 1.462(2) yes
    C2 H2 .  .930(19) ?
    C2 C3 . 1.365(2) yes
    C3 H3 .  .95(2) ?
    C3 C4 . 1.3780(19) yes
    C4 C5 . 1.379(2) yes
    C4 C9 . 1.464(2) yes
    C5 H5 .  .949(18) ?
    C5 C6 . 1.368(2) yes
    C6 H6 .  .966(17) ?
    C7 H7 .  .96(2) ?
    C7 C8 . 1.288(2) yes
    C8 H8B .  .96(2) ?
    C8 H8A . 1.03(2) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    HO1 O1 C9 . . 120(3) ?
    HO2 O2 C9 . . 114(3) ?
    C6 C1 C2 . . 118.13(14) yes
    C6 C1 C7 . . 119.16(15) yes
    C2 C1 C7 . . 122.70(14) yes
    H2 C2 C3 . . 118.2(12) ?
    H2 C2 C1 . . 120.3(12) ?
    C3 C2 C1 . . 121.49(14) yes
    H3 C3 C2 . . 121.9(11) ?
    H3 C3 C4 . . 118.3(11) ?
    C2 C3 C4 . . 119.70(15) yes
    C3 C4 C5 . . 119.24(14) yes
    C3 C4 C9 . . 119.72(14) yes
    C5 C4 C9 . . 121.04(12) yes
    H5 C5 C6 . . 119.3(10) ?
    H5 C5 C4 . . 120.1(11) ?
    C6 C5 C4 . . 120.56(13) yes
    H6 C6 C5 . . 120.7(10) ?
    H6 C6 C1 . . 118.4(10) ?
    C5 C6 C1 . . 120.85(14) yes
    H7 C7 C8 . . 117.0(12) ?
    H7 C7 C1 . . 116.5(12) ?
    C8 C7 C1 . . 126.40(18) yes
    H8B C8 H8A . . 123.8(19) ?
    H8B C8 C7 . . 115.7(14) ?
    H8A C8 C7 . . 120.4(12) ?
    O2 C9 O1 . . 122.98(14) yes
    O2 C9 C4 . . 118.39(14) yes
    O1 C9 C4 . . 118.63(13) yes
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C8 C7 C1 C2 . . . . 9.1(3) yes
    O1 C9 C4 C3 . . . . 1.1(2) yes
    O2 C9 C4 C3 . . . . -178.24(13) yes
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    O1 HO1 O2 3_666  .83(6) 1.79(6) 2.6043(17) 166(5) yes
    O2 HO2 O1 3_666  .87(7) 1.74(7) 2.6043(17) 173(5) yes
data_II_123K
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
9-vinylanthracene
;
_chemical_name_common     '9-vinylanthracene'
_chemical_formula_moiety     'C16 H12'
_chemical_formula_sum     'C16 H12'
_chemical_formula_weight     204.26
_chemical_melting_point     338
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 1 21/c 1'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 'x, y, z'
    2 '-x, y+1/2, -z+1/2'
    3 '-x, -y, -z'
    4 'x, -y-1/2, z-1/2'
_cell_length_a     9.3213(3)
_cell_length_b     13.6798(4)
_cell_length_c     8.8957(3)
_cell_angle_alpha     90.00
_cell_angle_beta     109.4670(10)
_cell_angle_gamma     90.00
_cell_volume     1069.48(6)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     12209
_cell_measurement_theta_min     2.7
_cell_measurement_theta_max     27.5
_cell_measurement_temperature     123(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     yellow
_exptl_crystal_size_max      .20
_exptl_crystal_size_mid      .20
_exptl_crystal_size_min      .20
_exptl_crystal_density_diffrn     1.269
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     432
_exptl_absorpt_coefficient_mu      .072
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     'ABSCOR (Higashi, 1995)'
_exptl_absorpt_correction_T_min      .9750
_exptl_absorpt_correction_T_max      .9860
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     123(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'Rigaku ratating anode Ultrax18'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method     'Oscillation Photograph'
_diffrn_detector_area_resol_mean     10
_diffrn_reflns_number     10703
_diffrn_reflns_av_R_equivalents      .0332
_diffrn_reflns_av_sigmaI/netI      .0207
_diffrn_reflns_theta_min     2.32
_diffrn_reflns_theta_max     27.48
_diffrn_reflns_theta_full     27.48
_diffrn_measured_fraction_theta_max      .998
_diffrn_measured_fraction_theta_full      .998
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -17
_diffrn_reflns_limit_k_max     17
_diffrn_reflns_limit_l_min     -11
_diffrn_reflns_limit_l_max     11
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     2459
_reflns_number_gt     2231
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .0454
_refine_ls_R_factor_gt      .0412
_refine_ls_wR_factor_ref      .1151
_refine_ls_goodness_of_fit_ref     1.067
_refine_ls_restrained_S_all     1.067
_refine_ls_number_reflns     2459
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     refxyz
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0626P)²+0.2677P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max     <0.001
_refine_ls_shift/su_mean     <0.001
_refine_diff_density_max      .314
_refine_diff_density_min      -.181
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_extinction_coef      .062(6)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement     'PROCESS-AUTO'
_computing_data_reduction     'TEXSAN (Rigaku, 1999)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEP3 for Windows (Farrugia, 1998)'
_computing_publication_material     'SHELXL97'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    C1  .00703(11)  .84752(7)  .04917(11)  .0174(2) Uani d . 1 . . C
    C2  .09567(11)  .91479(7)  .16326(11)  .0174(2) Uani d . 1 . . C
    C3  .02333(11)  .97660(7)  .24759(11)  .0186(2) Uani d . 1 . . C
    C4  -.13356(11)  .97049(7)  .21476(11)  .0199(2) Uani d . 1 . . C
    H4  -.1818(14) 1.0139(10)  .2736(15)  .024 Uiso d . 1 . . H
    C5  -.22284(11)  .90650(7)  .09986(11)  .0186(2) Uani d . 1 . . C
    C6  -.15251(11)  .84437(7)  .01435(11)  .0175(2) Uani d . 1 . . C
    C7  .07801(11)  .77923(7)  -.03495(12)  .0212(2) Uani d . 1 . . C
    H7  .0362(14)  .7799(9)  -.1535(16)  .025 Uiso d . 1 . . H
    C8  .18792(12)  .71643(8)  .03694(13)  .0252(3) Uani d . 1 . . C
    H8A  .2284(15)  .7129(10)  .1544(17)  .030 Uiso d . 1 . . H
    H8B  .2292(15)  .6710(10)  -.0237(16)  .030 Uiso d . 1 . . H
    C9  .25644(11)  .92662(7)  .19731(11)  .0200(2) Uani d . 1 . . C
    H9  .3070(14)  .8881(10)  .1378(15)  .024 Uiso d . 1 . . H
    C10  .33823(11)  .99190(8)  .30849(12)  .0228(2) Uani d . 1 . . C
    H10  .4481(15) 1.0015(10)  .3274(15)  .027 Uiso d . 1 . . H
    C11  .26629(12) 1.05084(8)  .39421(12)  .0243(2) Uani d . 1 . . C
    H11  .3270(15) 1.0978(10)  .4729(16)  .029 Uiso d . 1 . . H
    C12  .11382(12) 1.04364(7)  .36417(11)  .0223(2) Uani d . 1 . . C
    H12  .0618(14) 1.0853(10)  .4200(16)  .027 Uiso d . 1 . . H
    C13  -.24862(11)  .78011(7)  -.10311(12)  .0212(2) Uani d . 1 . . C
    H13  -.2028(14)  .7375(10)  -.1619(16)  .025 Uiso d . 1 . . H
    C14  -.40229(12)  .77840(8)  -.13440(13)  .0247(2) Uani d . 1 . . C
    H14  -.4669(15)  .7358(10)  -.2178(16)  .030 Uiso d . 1 . . H
    C15  -.47103(12)  .83928(8)  -.04860(13)  .0251(2) Uani d . 1 . . C
    H15  -.5807(16)  .8363(10)  -.0717(16)  .030 Uiso d . 1 . . H
    C16  -.38401(11)  .90093(8)  .06536(12)  .0227(2) Uani d . 1 . . C
    H16  -.4304(15)  .9431(10)  .1245(16)  .027 Uiso d . 1 . . H
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    C1  .0204(5)  .0166(4)  .0158(4)  .0022(3)  .0067(4)  .0020(3)
    C2  .0201(5)  .0167(4)  .0152(4)  .0017(3)  .0058(3)  .0027(3)
    C3  .0238(5)  .0168(4)  .0149(4)  .0024(3)  .0063(4)  .0021(3)
    C4  .0241(5)  .0195(5)  .0176(4)  .0047(4)  .0090(4)  .0015(3)
    C5  .0209(5)  .0182(4)  .0179(4)  .0032(3)  .0080(4)  .0044(3)
    C6  .0202(5)  .0160(4)  .0164(4)  .0015(3)  .0063(4)  .0028(3)
    C7  .0208(5)  .0228(5)  .0205(5)  -.0011(4)  .0078(4)  -.0044(4)
    C8  .0232(5)  .0223(5)  .0305(6)  .0005(4)  .0095(4)  -.0060(4)
    C9  .0211(5)  .0204(5)  .0188(4)  .0011(4)  .0073(4)  .0016(4)
    C10  .0214(5)  .0232(5)  .0215(5)  -.0019(4)  .0043(4)  .0018(4)
    C11  .0287(5)  .0208(5)  .0197(5)  -.0021(4)  .0031(4)  -.0024(4)
    C12  .0289(5)  .0195(5)  .0175(5)  .0029(4)  .0062(4)  -.0010(4)
    C13  .0230(5)  .0186(5)  .0215(5)  -.0005(4)  .0069(4)  -.0002(4)
    C14  .0234(5)  .0230(5)  .0253(5)  -.0036(4)  .0052(4)  -.0002(4)
    C15  .0185(5)  .0295(5)  .0276(5)  .0002(4)  .0080(4)  .0048(4)
    C16  .0212(5)  .0255(5)  .0234(5)  .0040(4)  .0102(4)  .0041(4)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 C2 . 1.4145(13) yes
    C1 C6 . 1.4150(13) yes
    C1 C7 . 1.4834(13) yes
    C2 C9 . 1.4357(13) yes
    C2 C3 . 1.4386(13) yes
    C3 C4 . 1.3951(14) yes
    C3 C12 . 1.4299(13) yes
    C4 H4 .  .993(13) ?
    C4 C5 . 1.3916(14) yes
    C5 C16 . 1.4316(13) yes
    C5 C6 . 1.4364(13) yes
    C6 C13 . 1.4294(13) yes
    C7 H7 .  .995(13) ?
    C7 C8 . 1.3266(15) yes
    C8 H8B .  .982(14) ?
    C8 H8A .  .987(14) ?
    C9 H9 .  .972(13) ?
    C9 C10 . 1.3617(14) yes
    C10 H10 .  .990(14) ?
    C10 C11 . 1.4220(15) yes
    C11 H11 .  .979(14) ?
    C11 C12 . 1.3594(15) yes
    C12 H12 .  .983(13) ?
    C13 H13 .  .972(14) ?
    C13 C14 . 1.3652(14) yes
    C14 H14 .  .977(14) ?
    C14 C15 . 1.4187(15) yes
    C15 H15 .  .974(14) ?
    C15 C16 . 1.3597(15) yes
    C16 H16 .  .974(14) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C2 C1 C6 . . 119.79(8) yes
    C2 C1 C7 . . 121.31(8) yes
    C6 C1 C7 . . 118.90(8) yes
    C1 C2 C9 . . 122.94(9) yes
    C1 C2 C3 . . 119.56(9) yes
    C9 C2 C3 . . 117.48(9) yes
    C4 C3 C12 . . 120.93(9) yes
    C4 C3 C2 . . 119.76(9) yes
    C12 C3 C2 . . 119.30(9) yes
    H4 C4 C5 . . 119.9(7) ?
    H4 C4 C3 . . 118.7(7) ?
    C5 C4 C3 . . 121.33(9) yes
    C4 C5 C16 . . 121.26(9) yes
    C4 C5 C6 . . 119.63(9) yes
    C16 C5 C6 . . 119.11(9) yes
    C1 C6 C13 . . 122.39(9) yes
    C1 C6 C5 . . 119.86(9) yes
    C13 C6 C5 . . 117.74(9) yes
    H7 C7 C8 . . 118.9(7) ?
    H7 C7 C1 . . 116.5(7) ?
    C8 C7 C1 . . 124.56(9) yes
    H8B C8 H8A . . 118.0(11) ?
    H8B C8 C7 . . 121.8(8) ?
    H8A C8 C7 . . 120.2(8) ?
    H9 C9 C10 . . 119.6(7) ?
    H9 C9 C2 . . 119.0(7) ?
    C10 C9 C2 . . 121.30(9) yes
    H10 C10 C9 . . 120.5(8) ?
    H10 C10 C11 . . 118.7(8) ?
    C9 C10 C11 . . 120.76(9) yes
    H11 C11 C12 . . 120.3(8) ?
    H11 C11 C10 . . 119.5(8) ?
    C12 C11 C10 . . 120.16(9) yes
    H12 C12 C11 . . 121.2(8) ?
    H12 C12 C3 . . 117.8(8) ?
    C11 C12 C3 . . 120.96(9) yes
    H13 C13 C14 . . 120.0(8) ?
    H13 C13 C6 . . 118.8(8) ?
    C14 C13 C6 . . 121.26(9) yes
    H14 C14 C13 . . 120.3(8) ?
    H14 C14 C15 . . 118.9(8) ?
    C13 C14 C15 . . 120.77(10) yes
    H15 C15 C16 . . 120.5(8) ?
    H15 C15 C14 . . 119.5(8) ?
    C16 C15 C14 . . 120.07(9) yes
    H16 C16 C15 . . 120.5(8) ?
    H16 C16 C5 . . 118.4(8) ?
    C15 C16 C5 . . 121.03(9) yes
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C2 C1 C7 C8 . . . . 56.15(14) yes
data_II_293K
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
9-vinylanthracene
;
_chemical_name_common     '9-vinylanthracene'
_chemical_formula_moiety     'C16 H12'
_chemical_formula_sum     'C16 H12'
_chemical_formula_weight     204.26
_chemical_melting_point     338
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 1 21/c 1'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 'x, y, z'
    2 '-x, y+1/2, -z+1/2'
    3 '-x, -y, -z'
    4 'x, -y-1/2, z-1/2'
_cell_length_a     9.3873(5)
_cell_length_b     13.9756(10)
_cell_length_c     8.9889(7)
_cell_angle_alpha     90.00
_cell_angle_beta     110.0660(10)
_cell_angle_gamma     90.00
_cell_volume     1107.70(13)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     10475
_cell_measurement_theta_min     2.7
_cell_measurement_theta_max     27.5
_cell_measurement_temperature     293(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     yellow
_exptl_crystal_size_max      .40
_exptl_crystal_size_mid      .30
_exptl_crystal_size_min      .30
_exptl_crystal_density_diffrn     1.225
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     432
_exptl_absorpt_coefficient_mu      .069
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     'ABSCOR (Higashi, 1995)'
_exptl_absorpt_correction_T_min      .9675
_exptl_absorpt_correction_T_max      .9759
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'Rigaku ratating anode Ultrax18'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method     'Oscillation Photograph'
_diffrn_detector_area_resol_mean     10
_diffrn_reflns_number     10621
_diffrn_reflns_av_R_equivalents      .0517
_diffrn_reflns_av_sigmaI/netI      .0311
_diffrn_reflns_theta_min     2.73
_diffrn_reflns_theta_max     27.47
_diffrn_reflns_theta_full     27.47
_diffrn_measured_fraction_theta_max      .998
_diffrn_measured_fraction_theta_full      .998
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -18
_diffrn_reflns_limit_k_max     18
_diffrn_reflns_limit_l_min     -11
_diffrn_reflns_limit_l_max     11
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     2538
_reflns_number_gt     2010
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .0688
_refine_ls_R_factor_gt      .0556
_refine_ls_wR_factor_ref      .1508
_refine_ls_goodness_of_fit_ref     1.056
_refine_ls_restrained_S_all     1.056
_refine_ls_number_reflns     2538
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     refxyz
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0685P)²+0.1928P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max     <0.001
_refine_ls_shift/su_mean     <0.001
_refine_diff_density_max      .250
_refine_diff_density_min      -.162
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_extinction_coef      .109(10)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement     'PROCESS-AUTO'
_computing_data_reduction     'TEXSAN (Rigaku, 1999)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEP3 for Windows (Farrugia, 1998)'
_computing_publication_material     'SHELXL97'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    C1  .00702(15)  .84764(9)  .05231(15)  .0430(3) Uani d . 1 . . C
    C2  .09515(16)  .91436(9)  .16424(15)  .0429(3) Uani d . 1 . . C
    C3  .02277(17)  .97528(10)  .24666(16)  .0470(4) Uani d . 1 . . C
    C4  -.13200(18)  .96879(11)  .21364(17)  .0512(4) Uani d . 1 . . C
    H4  -.1780(18) 1.0117(13)  .270(2)  .061 Uiso d . 1 . . H
    C5  -.22145(16)  .90549(10)  .10070(16)  .0473(4) Uani d . 1 . . C
    C6  -.15131(16)  .84395(9)  .01761(16)  .0445(3) Uani d . 1 . . C
    C7  .07746(17)  .78048(11)  -.03034(19)  .0533(4) Uani d . 1 . . C
    H7  .0357(19)  .7839(12)  -.149(2)  .064 Uiso d . 1 . . H
    C8  .18362(19)  .71803(12)  .0388(2)  .0633(5) Uani d . 1 . . C
    H8A  .226(2)  .7160(14)  .160(3)  .076 Uiso d . 1 . . H
    H8B  .223(2)  .6742(15)  -.021(2)  .076 Uiso d . 1 . . H
    C9  .25412(17)  .92666(11)  .19802(17)  .0502(4) Uani d . 1 . . C
    H9  .3049(19)  .8860(13)  .141(2)  .060 Uiso d . 1 . . H
    C10  .33499(19)  .99125(12)  .30695(19)  .0599(4) Uani d . 1 . . C
    H10  .443(2) 1.0013(14)  .324(2)  .072 Uiso d . 1 . . H
    C11  .2637(2) 1.04895(12)  .3903(2)  .0649(5) Uani d . 1 . . C
    H11  .323(2) 1.0932(15)  .463(2)  .078 Uiso d . 1 . . H
    C12  .1137(2) 1.04172(11)  .36089(18)  .0582(4) Uani d . 1 . . C
    H12  .062(2) 1.0826(13)  .415(2)  .070 Uiso d . 1 . . H
    C13  -.24718(18)  .78051(11)  -.09750(19)  .0551(4) Uani d . 1 . . C
    H13  -.199(2)  .7372(13)  -.151(2)  .066 Uiso d . 1 . . H
    C14  -.3991(2)  .77874(13)  -.1286(2)  .0657(5) Uani d . 1 . . C
    H14  -.462(2)  .7370(15)  -.211(2)  .079 Uiso d . 1 . . H
    C15  -.4670(2)  .83883(14)  -.0457(2)  .0682(5) Uani d . 1 . . C
    H15  -.576(2)  .8356(15)  -.072(2)  .082 Uiso d . 1 . . H
    C16  -.38105(18)  .89963(13)  .0657(2)  .0599(4) Uani d . 1 . . C
    H16  -.426(2)  .9435(14)  .124(2)  .072 Uiso d . 1 . . H
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    C1  .0504(7)  .0431(7)  .0382(7)  .0045(5)  .0185(6)  .0037(5)
    C2  .0512(7)  .0435(7)  .0351(6)  .0039(5)  .0162(5)  .0051(5)
    C3  .0603(9)  .0449(7)  .0359(7)  .0070(6)  .0165(6)  .0040(5)
    C4  .0617(9)  .0522(8)  .0448(8)  .0142(7)  .0248(7)  .0027(6)
    C5  .0525(8)  .0493(7)  .0439(7)  .0091(6)  .0216(6)  .0092(6)
    C6  .0507(7)  .0433(7)  .0416(7)  .0037(6)  .0184(6)  .0064(5)
    C7  .0535(8)  .0603(9)  .0485(8)  .0021(7)  .0207(6)  -.0105(7)
    C8  .0580(9)  .0578(9)  .0747(11)  .0067(7)  .0237(8)  -.0157(8)
    C9  .0519(8)  .0537(8)  .0463(8)  .0005(6)  .0185(6)  .0030(6)
    C10  .0565(9)  .0624(9)  .0552(9)  -.0066(7)  .0119(7)  .0016(7)
    C11  .0759(11)  .0566(9)  .0513(9)  -.0054(8)  .0079(8)  -.0086(7)
    C12  .0737(11)  .0531(8)  .0440(8)  .0066(7)  .0152(7)  -.0060(6)
    C13  .0570(9)  .0518(8)  .0563(9)  -.0012(7)  .0191(7)  -.0021(7)
    C14  .0584(9)  .0661(10)  .0671(11)  -.0104(8)  .0146(8)  -.0012(8)
    C15  .0498(9)  .0813(12)  .0741(12)  -.0014(8)  .0218(8)  .0089(9)
    C16  .0546(9)  .0696(10)  .0617(10)  .0108(7)  .0277(8)  .0096(8)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 C6 . 1.411(2) yes
    C1 C2 . 1.4124(19) yes
    C1 C7 . 1.4857(19) yes
    C2 C9 . 1.428(2) yes
    C2 C3 . 1.4425(19) yes
    C3 C4 . 1.382(2) yes
    C3 C12 . 1.430(2) yes
    C4 H4 .  .974(18) ?
    C4 C5 . 1.390(2) yes
    C5 C16 . 1.424(2) yes
    C5 C6 . 1.4382(19) yes
    C6 C13 . 1.424(2) yes
    C7 H7 . 1.005(19) ?
    C7 C8 . 1.310(2) yes
    C8 H8B .  .97(2) ?
    C8 H8A . 1.02(2) ?
    C9 H9 .  .990(18) ?
    C9 C10 . 1.356(2) yes
    C10 H10 .  .98(2) ?
    C10 C11 . 1.416(3) yes
    C11 H11 .  .94(2) ?
    C11 C12 . 1.344(3) yes
    C12 H12 .  .979(19) ?
    C13 H13 .  .98(2) ?
    C13 C14 . 1.356(2) yes
    C14 H14 .  .97(2) ?
    C14 C15 . 1.412(3) yes
    C15 H15 .  .97(2) ?
    C15 C16 . 1.349(3) yes
    C16 H16 .  .99(2) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C6 C1 C2 . . 119.79(12) yes
    C6 C1 C7 . . 118.82(12) yes
    C2 C1 C7 . . 121.39(13) yes
    C1 C2 C9 . . 123.03(13) yes
    C1 C2 C3 . . 119.44(13) yes
    C9 C2 C3 . . 117.51(13) yes
    C4 C3 C12 . . 121.43(13) yes
    C4 C3 C2 . . 119.77(13) yes
    C12 C3 C2 . . 118.80(14) yes
    H4 C4 C3 . . 117.9(10) ?
    H4 C4 C5 . . 120.3(10) ?
    C3 C4 C5 . . 121.69(13) yes
    C4 C5 C16 . . 121.60(14) yes
    C4 C5 C6 . . 119.36(13) yes
    C16 C5 C6 . . 119.04(14) yes
    C1 C6 C13 . . 122.59(13) yes
    C1 C6 C5 . . 119.90(13) yes
    C13 C6 C5 . . 117.51(13) yes
    H7 C7 C8 . . 119.5(10) ?
    H7 C7 C1 . . 115.1(10) ?
    C8 C7 C1 . . 125.46(15) yes
    H8B C8 H8A . . 119.4(16) ?
    H8B C8 C7 . . 121.9(11) ?
    H8A C8 C7 . . 118.7(11) ?
    H9 C9 C10 . . 120.4(10) ?
    H9 C9 C2 . . 118.3(10) ?
    C10 C9 C2 . . 121.26(15) yes
    H10 C10 C9 . . 119.8(11) ?
    H10 C10 C11 . . 119.2(11) ?
    C9 C10 C11 . . 120.80(16) yes
    H11 C11 C12 . . 121.5(13) ?
    H11 C11 C10 . . 118.0(13) ?
    C12 C11 C10 . . 120.43(15) yes
    H12 C12 C11 . . 121.6(11) ?
    H12 C12 C3 . . 117.2(11) ?
    C11 C12 C3 . . 121.16(15) yes
    H13 C13 C14 . . 121.4(10) ?
    H13 C13 C6 . . 117.4(10) ?
    C14 C13 C6 . . 121.26(16) yes
    H14 C14 C13 . . 119.7(12) ?
    H14 C14 C15 . . 119.4(12) ?
    C13 C14 C15 . . 120.91(17) yes
    H15 C15 C16 . . 121.5(12) ?
    H15 C15 C14 . . 118.3(12) ?
    C16 C15 C14 . . 120.21(16) yes
    H16 C16 C15 . . 121.8(11) ?
    H16 C16 C5 . . 117.2(11) ?
    C15 C16 C5 . . 121.06(16) yes
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C2 C1 C7 C8 . . . . 58.4(2) yes
data_global
_journal_date_recd_electronic     2000-05-30
_journal_date_accepted     2000-08-02
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2000
_journal_volume     56
_journal_issue     11
_journal_page_first     1364
_journal_page_last     1366
_journal_paper_category     FO
_publ_contact_author_name
;
 Yuji Ohashi
;
_publ_contact_author_address
;
 Department of Chemistry and Materials Science
 Tokyo Institute of Technology
 O-okayama, Meguro-ku, Tokyo 152-8551, Japan
;
_publ_contact_author_email     yohashi@chem.titech.ac.jp
_publ_contact_author_fax     '+81 3 3720 6206'
_publ_contact_author_phone     '+81 3 5734 2223'
_publ_section_title
;
4-Vinylbenzoic acid and 9-vinylanthracene
;
loop_
    _publ_author_name
    _publ_author_address
    'Yasuda, Nobuhiro'
;
	Department of Chemistry
	Tokyo Institute of Technology
	O-okayama, Meguro-ku, Tokyo 152-8551, Japan
;
    'Uekusa, Hidehiro'
;
	Department of Chemistry and Materials Science
	Tokyo Institute of Technology
	O-okayama, Meguro-ku, Tokyo 152-8551, Japan
;
    'Ohashi, Yuji'
;
	Department of Chemistry and Materials Science
	Tokyo Institute of Technology
	O-okayama, Meguro-ku, Tokyo 152-8551, Japan
;
