##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, 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 2.1.    #
#                                                                            #
# 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
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
2,5-Dibenzoylterephthalic acid acetic acid disolvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C22 H14 O6 , 2C2 H4 O2'
_chemical_formula_sum     'C26 H22 O10'
_chemical_formula_iupac     'C22 H14 O6 , 2C2 H4 O2'
_chemical_formula_weight     494.44
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     5.6380(11)
_cell_length_b     9.889(2)
_cell_length_c     11.387(2)
_cell_angle_alpha     79.60(3)
_cell_angle_beta     78.92(3)
_cell_angle_gamma     83.76(3)
_cell_volume     611.0(2)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     9
_cell_measurement_theta_max     12
_cell_measurement_temperature     298(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.40
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.20
_exptl_crystal_density_diffrn     1.344
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     258
_exptl_absorpt_coefficient_mu     0.104
_exptl_absorpt_correction_type     psi-scan
_exptl_absorpt_process_details     '(North et al.,  1968)'
_exptl_absorpt_correction_T_min     0.9594
_exptl_absorpt_correction_T_max     0.9794
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Enraf--Nonius CAD-4'
_diffrn_measurement_method     ω/2θ
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     2388
_diffrn_reflns_av_R_equivalents     0.0000
_diffrn_reflns_av_sigmaI/netI     0.0480
_diffrn_reflns_theta_min     1.85
_diffrn_reflns_theta_max     25.97
_diffrn_reflns_theta_full     25.97
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -6
_diffrn_reflns_limit_h_max     6
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     120
_diffrn_standards_decay_%     0
_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     2388
_reflns_number_gt     1453
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0975
_refine_ls_R_factor_gt     0.0572
_refine_ls_wR_factor_gt     0.1469
_refine_ls_wR_factor_ref     0.1685
_refine_ls_goodness_of_fit_ref     0.977
_refine_ls_restrained_S_all     0.977
_refine_ls_number_reflns     2388
_refine_ls_number_parameters     164
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w = 1/[σ²(Fo²)+(0.09P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.162
_refine_diff_density_min     -0.177
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CAD-4 Software (Enraf--Nonius, 1985)'
_computing_cell_refinement     'CAD-4 Software'
_computing_data_reduction     'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 2000)'
_computing_publication_material     'SHELXTL'
loop_
    _atom_site_type_symbol
    _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
    O O1 0.4308(4) 0.7611(2) 0.46037(19) 0.0714(6) Uani d . 1 . .
    O O2 0.2457(3) 0.34137(19) 0.76825(16) 0.0561(5) Uani d . 1 . .
    H H2B 0.3492 0.3286 0.8116 0.084 Uiso calc R 1 . .
    O O3 0.4262(4) 0.53679(19) 0.69827(17) 0.0576(5) Uani d . 1 . .
    C C1 0.2532(6) 0.9244(3) 0.6413(3) 0.0591(8) Uani d . 1 . .
    H H1A 0.4086 0.9381 0.5979 0.071 Uiso calc R 1 . .
    C C2 0.1484(7) 1.0088(3) 0.7233(3) 0.0716(9) Uani d . 1 . .
    H H2A 0.2333 1.0789 0.7360 0.086 Uiso calc R 1 . .
    C C3 -0.0811(7) 0.9900(3) 0.7866(3) 0.0787(11) Uani d . 1 . .
    H H3A -0.1526 1.0486 0.8409 0.094 Uiso calc R 1 . .
    C C4 -0.2075(6) 0.8847(4) 0.7704(3) 0.0722(9) Uani d . 1 . .
    H H4A -0.3620 0.8713 0.8150 0.087 Uiso calc R 1 . .
    C C5 -0.1023(5) 0.7988(3) 0.6870(2) 0.0539(7) Uani d . 1 . .
    H H5A -0.1870 0.7285 0.6746 0.065 Uiso calc R 1 . .
    C C6 0.1294(5) 0.8190(2) 0.6227(2) 0.0431(6) Uani d . 1 . .
    C C7 0.2782(4) 0.4523(3) 0.6933(2) 0.0435(6) Uani d . 1 . .
    C C8 0.2459(5) 0.7322(3) 0.5315(2) 0.0457(6) Uani d . 1 . .
    C C9 0.1213(4) 0.6080(3) 0.5193(2) 0.0408(6) Uani d . 1 . .
    C C10 0.1316(4) 0.4806(2) 0.5944(2) 0.0409(6) Uani d . 1 . .
    C C11 0.0101(5) 0.3752(3) 0.5741(2) 0.0455(6) Uani d . 1 . .
    H H11A 0.0169 0.2904 0.6248 0.055 Uiso calc R 1 . .
    O O4 0.5524(4) 0.2728(2) 0.9206(2) 0.0761(7) Uani d . 1 . .
    O O5 0.6987(4) 0.4786(2) 0.87190(18) 0.0693(6) Uani d . 1 . .
    H H5B 0.6101 0.4875 0.8213 0.104 Uiso calc R 1 . .
    C C12 0.8432(6) 0.3204(4) 1.0292(3) 0.0746(9) Uani d . 1 . .
    H H12A 0.7463 0.2844 1.1051 0.112 Uiso calc R 1 . .
    H H12B 0.9158 0.4006 1.0380 0.112 Uiso calc R 1 . .
    H H12C 0.9682 0.2516 1.0054 0.112 Uiso calc R 1 . .
    C C13 0.6874(5) 0.3584(3) 0.9348(2) 0.0550(7) Uani d . 1 . .
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 0.0554(13) 0.0830(15) 0.0741(14) -0.0221(11) 0.0045(11) -0.0151(12)
    O2 0.0595(12) 0.0610(12) 0.0512(11) -0.0098(10) -0.0240(9) 0.0006(9)
    O3 0.0590(12) 0.0525(11) 0.0673(12) -0.0059(9) -0.0279(10) -0.0067(9)
    C1 0.068(2) 0.0463(15) 0.0663(18) -0.0147(14) -0.0232(15) 0.0010(14)
    C2 0.094(3) 0.0463(17) 0.087(2) -0.0068(17) -0.040(2) -0.0154(16)
    C3 0.097(3) 0.061(2) 0.089(2) 0.0253(19) -0.040(2) -0.0350(19)
    C4 0.0526(18) 0.087(2) 0.080(2) 0.0086(16) -0.0105(16) -0.0297(19)
    C5 0.0420(15) 0.0573(17) 0.0663(18) -0.0045(13) -0.0100(13) -0.0194(14)
    C6 0.0446(14) 0.0385(13) 0.0483(14) -0.0016(11) -0.0159(11) -0.0055(11)
    C7 0.0431(14) 0.0430(14) 0.0446(14) 0.0032(11) -0.0108(11) -0.0085(12)
    C8 0.0395(14) 0.0492(15) 0.0492(14) -0.0030(11) -0.0150(12) -0.0028(12)
    C9 0.0349(13) 0.0474(14) 0.0413(13) 0.0009(10) -0.0072(11) -0.0123(11)
    C10 0.0380(13) 0.0455(14) 0.0409(13) 0.0007(11) -0.0095(11) -0.0115(11)
    C11 0.0507(15) 0.0431(14) 0.0439(14) 0.0011(12) -0.0143(12) -0.0063(11)
    O4 0.0871(16) 0.0680(14) 0.0820(15) -0.0102(12) -0.0425(13) -0.0038(12)
    O5 0.0718(14) 0.0687(14) 0.0695(13) -0.0067(11) -0.0297(11) 0.0022(11)
    C12 0.068(2) 0.090(2) 0.067(2) -0.0034(18) -0.0288(16) 0.0010(17)
    C13 0.0523(17) 0.0616(18) 0.0512(16) -0.0001(14) -0.0155(13) -0.0054(14)
_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 C8 . 1.217(3) ?
    O2 C7 . 1.270(3) ?
    O2 H2B . 0.8200 ?
    O3 C7 . 1.259(3) ?
    C1 C2 . 1.371(4) ?
    C1 C6 . 1.383(3) ?
    C1 H1A . 0.9300 ?
    C2 C3 . 1.369(5) ?
    C2 H2A . 0.9300 ?
    C3 C4 . 1.380(5) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.393(4) ?
    C4 H4A . 0.9300 ?
    C5 C6 . 1.386(4) ?
    C5 H5A . 0.9300 ?
    C6 C8 . 1.477(4) ?
    C7 C10 . 1.491(3) ?
    C8 C9 . 1.520(3) ?
    C9 C11 2_566 1.386(3) ?
    C9 C10 . 1.392(3) ?
    C10 C11 . 1.383(3) ?
    C11 C9 2_566 1.386(3) ?
    C11 H11A . 0.9300 ?
    O4 C13 . 1.250(3) ?
    O5 C13 . 1.273(3) ?
    O5 H5B . 0.8200 ?
    C12 C13 . 1.488(4) ?
    C12 H12A . 0.9600 ?
    C12 H12B . 0.9600 ?
    C12 H12C . 0.9600 ?
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
    C7 O2 H2B . . 109.5 ?
    C2 C1 C6 . . 120.5(3) ?
    C2 C1 H1A . . 119.8 ?
    C6 C1 H1A . . 119.8 ?
    C3 C2 C1 . . 120.0(3) ?
    C3 C2 H2A . . 120.0 ?
    C1 C2 H2A . . 120.0 ?
    C2 C3 C4 . . 120.6(3) ?
    C2 C3 H3A . . 119.7 ?
    C4 C3 H3A . . 119.7 ?
    C3 C4 C5 . . 119.6(3) ?
    C3 C4 H4A . . 120.2 ?
    C5 C4 H4A . . 120.2 ?
    C6 C5 C4 . . 119.4(3) ?
    C6 C5 H5A . . 120.3 ?
    C4 C5 H5A . . 120.3 ?
    C1 C6 C5 . . 119.8(3) ?
    C1 C6 C8 . . 118.9(2) ?
    C5 C6 C8 . . 121.3(2) ?
    O3 C7 O2 . . 123.6(2) ?
    O3 C7 C10 . . 119.6(2) ?
    O2 C7 C10 . . 116.8(2) ?
    O1 C8 C6 . . 122.5(2) ?
    O1 C8 C9 . . 118.3(2) ?
    C6 C8 C9 . . 119.0(2) ?
    C11 C9 C10 2_566 . 118.7(2) ?
    C11 C9 C8 2_566 . 116.7(2) ?
    C10 C9 C8 . . 124.6(2) ?
    C11 C10 C9 . . 119.2(2) ?
    C11 C10 C7 . . 118.8(2) ?
    C9 C10 C7 . . 122.0(2) ?
    C10 C11 C9 . 2_566 122.1(2) ?
    C10 C11 H11A . . 119.0 ?
    C9 C11 H11A 2_566 . 119.0 ?
    C13 O5 H5B . . 109.5 ?
    C13 C12 H12A . . 109.5 ?
    C13 C12 H12B . . 109.5 ?
    H12A C12 H12B . . 109.5 ?
    C13 C12 H12C . . 109.5 ?
    H12A C12 H12C . . 109.5 ?
    H12B C12 H12C . . 109.5 ?
    O4 C13 O5 . . 123.0(3) ?
    O4 C13 C12 . . 119.4(3) ?
    O5 C13 C12 . . 117.7(3) ?
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
    C6 C1 C2 C3 . . . . -0.7(4) ?
    C1 C2 C3 C4 . . . . 1.3(5) ?
    C2 C3 C4 C5 . . . . -1.4(5) ?
    C3 C4 C5 C6 . . . . 1.0(5) ?
    C2 C1 C6 C5 . . . . 0.2(4) ?
    C2 C1 C6 C8 . . . . 178.6(3) ?
    C4 C5 C6 C1 . . . . -0.4(4) ?
    C4 C5 C6 C8 . . . . -178.7(3) ?
    C1 C6 C8 O1 . . . . -10.6(4) ?
    C5 C6 C8 O1 . . . . 167.8(3) ?
    C1 C6 C8 C9 . . . . 174.2(2) ?
    C5 C6 C8 C9 . . . . -7.4(4) ?
    O1 C8 C9 C11 . . . 2_566 -76.2(3) ?
    C6 C8 C9 C11 . . . 2_566 99.2(3) ?
    O1 C8 C9 C10 . . . . 103.5(3) ?
    C6 C8 C9 C10 . . . . -81.0(3) ?
    C11 C9 C10 C11 2_566 . . . -0.3(4) ?
    C8 C9 C10 C11 . . . . 180.0(2) ?
    C11 C9 C10 C7 2_566 . . . 177.2(2) ?
    C8 C9 C10 C7 . . . . -2.6(4) ?
    O3 C7 C10 C11 . . . . 166.2(2) ?
    O2 C7 C10 C11 . . . . -13.3(3) ?
    O3 C7 C10 C9 . . . . -11.2(3) ?
    O2 C7 C10 C9 . . . . 169.3(2) ?
    C9 C10 C11 C9 . . . 2_566 0.3(4) ?
    C7 C10 C11 C9 . . . 2_566 -177.2(2) ?
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
    O2 H2B O4 . 0.8200 1.8200 2.633(3) 170.00 yes
    O5 H5B O3 . 0.8200 1.8600 2.677(3) 171.00 yes
data_global
_journal_date_recd_electronic     2006-09-20
_journal_date_accepted     2006-09-22
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue     10
_journal_page_first     o4723
_journal_page_last     o4724
_journal_paper_category     EO
_journal_coeditor_code     HK2134
_publ_contact_author_name     'Hong-Jun Zhu'
_publ_contact_author_address
;
Department of Applied Chemistry
College of Science
Nanjing University of Technology
Nanjing 210009
People's Republic of China
;
_publ_contact_author_email     zhuhj@njut.edu.cn
_publ_section_title
;
2,5-Dibenzoylterephthalic acid acetic acid disolvate
;
loop_
    _publ_author_name
    _publ_author_address
    'Shan Liu'
;
Department of Applied Chemistry
College of Science
Nanjing University of Technology
Nanjing 210009
People's Republic of China
;
    'Hong-Jun Zhu'
;
Department of Applied Chemistry
College of Science
Nanjing University of Technology
Nanjing 210009
People's Republic of China
;
    'Wei Zheng'
;
Department of Applied Chemistry
College of Science
Nanjing University of Technology
Nanjing 210009
People's Republic of China
;
    'Rui Liu'
;
Department of Applied Chemistry
College of Science
Nanjing University of Technology
Nanjing 210009
People's Republic of China
;
    'Shui-Ping Deng'
;
Department of Applied Chemistry
College of Science
Nanjing University of Technology
Nanjing 210009
People's Republic of China
;
