##############################################################################
###                                                                        ###
###        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_global
_audit_creation_method     'SHELXL-97'
_journal_date_recd_electronic     2001-02-02
_journal_date_accepted     2001-02-13
_publ_contact_author_name     'Dr Shi Qian'
_publ_contact_author_address
;
State Key Laboratory of Structure Chemistry
Fujian Institute of Research on the Structure of Matter
Chinese Academy of Sciences
Fujian 350002
People's Republic of China
;
_publ_contact_author_email     shiq@ms.fjirsm.ac.cn
_publ_contact_author_fax     '+86-0591-3714946'
_publ_contact_author_phone     '+86-0591-3714605'
_publ_section_title
;
Tetra-μ-benzoato-O:O'-bis[(benzoato-O,O')(1,10-phenanthroline-N,N')-
lanthanum(III)]
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Shi, Qian' .
;
State Key Laboratory of Structure Chemistry
Fujian Institute of Research on the Structure of Matter
Chinese Academy of Sciences
Fujian 350002
People's Republic of China
;
    'Hu, Maolin' .
;
Department of Chemistry
Wenzhou Teachers College
Wenzhou 325000
People's Republic of China
;
    'Cao, Rong' .
;
State Key Laboratory of Structure Chemistry
Fujian Institute of Research on the Structure of Matter
Chinese Academy of Sciences
Fujian 350002
People's Republic of China
;
    'Liang, Yucang' .
;
State Key Laboratory of Structure Chemistry
Fujian Institute of Research on the Structure of Matter
Chinese Academy of Sciences
Fujian 350002
People's Republic of China
;
    'Hong, Maochun' 'Additional corresponding author'
;
State Key Laboratory of Structure Chemistry
Fujian Institute of Research on the Structure of Matter
Chinese Academy of Sciences
Fujian 350002
People's Republic of China
;
data_I
_chemical_name_systematic
;
Tetra-μ-benzoato-O:O'-bis[(benzoato-O,O')(1,10-phenanthroline-N,N')-
lanthanum(III)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C66 H46 La2 N4 O12'
_chemical_formula_sum     'C66 H46 La2 N4 O12'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac     '[La2 (C7 H5 O2)6 (C12 H8 N2)2]'
_chemical_formula_weight     1364.92
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     10.9356(2)
_cell_length_b     11.9818(2)
_cell_length_c     12.4945(3)
_cell_angle_alpha     104.8880(10)
_cell_angle_beta     93.2680(10)
_cell_angle_gamma     113.4020(10)
_cell_volume     1428.48(5)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     120
_cell_measurement_theta_min     1.71
_cell_measurement_theta_max     25.04
_cell_measurement_temperature     293(2)
_exptl_crystal_description     plane
_exptl_crystal_colour     pink
_exptl_crystal_size_max      .31
_exptl_crystal_size_mid      .21
_exptl_crystal_size_min      .20
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.585
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     679
_exptl_absorpt_coefficient_mu     1.544
_exptl_absorpt_correction_type     empirical
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min      .546
_exptl_absorpt_correction_T_max      .734
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device     'Siemens Smart CCD'
_diffrn_measurement_method     ω
_diffrn_reflns_number     7321
_diffrn_reflns_av_R_equivalents      .0185
_diffrn_reflns_av_sigmaI/netI      .0369
_diffrn_reflns_theta_min     1.71
_diffrn_reflns_theta_max     25.04
_diffrn_reflns_theta_full     25.04
_diffrn_measured_fraction_theta_max      .972
_diffrn_measured_fraction_theta_full      .972
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     9
_diffrn_standards_number     0
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_reflns_number_total     4901
_reflns_number_gt     4427
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .0280
_refine_ls_R_factor_gt      .0237
_refine_ls_wR_factor_ref      .0597
_refine_ls_goodness_of_fit_ref     1.035
_refine_ls_restrained_S_all     1.035
_refine_ls_number_reflns     4901
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
          'w = 1/[σ²(Fo²)+(0.0302P)²+0.0941P] where P = (Fo²+2Fc²)/3'
_refine_ls_shift/su_max      .017
_refine_ls_shift/su_mean      .000
_refine_diff_density_max      .614
_refine_diff_density_min      -.593
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef      .0022(4)
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'
    'N' 'N'  .0061  .0033
                         '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'
    'La' 'La'  -.2871 2.4523
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Siemens, 1994)'
_computing_cell_refinement     'SMART'
_computing_data_reduction     'SMART'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXL97'
_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
    La  -.135359(14)  -.064305(13)  -.147434(12)  .03130(7) Uani d . 1 . . La
    O1  -.1594(2)  .14151(19)  -.06398(19)  .0532(6) Uani d . 1 . . O
    O2  -.00697(19)  .14069(18)  .05750(17)  .0420(5) Uani d . 1 . . O
    O3  -.24532(19)  -.13991(19)  .00349(17)  .0444(5) Uani d . 1 . . O
    O4  -.09329(19)  -.09061(19)  .15456(17)  .0469(5) Uani d . 1 . . O
    O5  -.0776(2)  -.18940(18)  -.32531(17)  .0470(5) Uani d . 1 . . O
    O6  -.27652(19)  -.28549(18)  -.27926(17)  .0465(5) Uani d . 1 . . O
    N1  -.1939(2)  .0122(2)  -.3216(2)  .0414(5) Uani d . 1 . . N
    N2  -.3883(2)  -.0725(2)  -.1963(2)  .0392(5) Uani d . 1 . . N
    C1  -.1033(3)  .0481(3)  -.3865(3)  .0499(7) Uani d . 1 . . C
    H1  -.0300  .0274  -.3826  .060 Uiso calc R 1 . . H
    C2  -.1123(4)  .1156(3)  -.4605(3)  .0578(9) Uani d . 1 . . C
    H2  -.0485  .1361  -.5068  .069 Uiso calc R 1 . . H
    C3  -.2159(4)  .1506(3)  -.4635(3)  .0581(9) Uani d . 1 . . C
    H3  -.2212  .1988  -.5097  .070 Uiso calc R 1 . . H
    C4  -.3144(3)  .1146(3)  -.3973(3)  .0485(7) Uani d . 1 . . C
    C5  -.4279(4)  .1459(3)  -.3971(3)  .0612(9) Uani d . 1 . . C
    H5  -.4353  .1964  -.4402  .073 Uiso calc R 1 . . H
    C6  -.5232(4)  .1043(3)  -.3364(3)  .0616(9) Uani d . 1 . . C
    H6  -.5959  .1259  -.3384  .074 Uiso calc R 1 . . H
    C7  -.5155(3)  .0267(3)  -.2683(3)  .0468(7) Uani d . 1 . . C
    C8  -.6144(3)  -.0214(3)  -.2047(3)  .0568(9) Uani d . 1 . . C
    H8  -.6912  -.0059  -.2077  .068 Uiso calc R 1 . . H
    C9  -.5985(3)  -.0902(3)  -.1392(3)  .0547(8) Uani d . 1 . . C
    H9  -.6631  -.1213  -.0961  .066 Uiso calc R 1 . . H
    C10  -.4830(3)  -.1140(3)  -.1375(3)  .0481(7) Uani d . 1 . . C
    H10  -.4728  -.1616  -.0923  .058 Uiso calc R 1 . . H
    C11  -.4034(3)  -.0023(3)  -.2620(2)  .0385(6) Uani d . 1 . . C
    C12  -.3009(3)  .0423(3)  -.3277(2)  .0398(6) Uani d . 1 . . C
    C25  -.0702(3)  .1973(3)  .0226(2)  .0367(6) Uani d . 1 . . C
    C26  -.0376(3)  .3331(2)  .0848(2)  .0365(6) Uani d . 1 . . C
    C27  -.1281(3)  .3832(3)  .0642(3)  .0476(7) Uani d . 1 . . C
    H27  -.2096  .3313  .0145  .057 Uiso calc R 1 . . H
    C28  -.0972(4)  .5099(3)  .1173(3)  .0587(9) Uani d . 1 . . C
    H28  -.1587  .5429  .1048  .070 Uiso calc R 1 . . H
    C29  .0246(4)  .5869(3)  .1887(3)  .0632(10) Uani d . 1 . . C
    H29  .0458  .6725  .2235  .076 Uiso calc R 1 . . H
    C30  .1146(4)  .5389(3)  .2091(3)  .0605(9) Uani d . 1 . . C
    H30  .1969  .5920  .2574  .073 Uiso calc R 1 . . H
    C31  .0839(3)  .4112(3)  .1578(3)  .0471(7) Uani d . 1 . . C
    H31  .1449  .3783  .1725  .057 Uiso calc R 1 . . H
    C32  -.2088(3)  -.1552(2)  .0936(2)  .0370(6) Uani d . 1 . . C
    C33  -.3104(3)  -.2564(2)  .1341(2)  .0377(6) Uani d . 1 . . C
    C34  -.4448(3)  -.3183(3)  .0809(3)  .0550(8) Uani d . 1 . . C
    H34  -.4724  -.2972  .0202  .066 Uiso calc R 1 . . H
    C35  -.5378(4)  -.4113(4)  .1178(3)  .0698(11) Uani d . 1 . . C
    H35  -.6279  -.4518  .0819  .084 Uiso calc R 1 . . H
    C36  -.4993(4)  -.4443(3)  .2060(3)  .0671(10) Uani d . 1 . . C
    H36  -.5623  -.5083  .2293  .081 Uiso calc R 1 . . H
    C37  -.3676(4)  -.3829(3)  .2601(3)  .0650(10) Uani d . 1 . . C
    H37  -.3412  -.4049  .3207  .078 Uiso calc R 1 . . H
    C38  -.2730(3)  -.2881(3)  .2254(3)  .0500(8) Uani d . 1 . . C
    H38  -.1839  -.2458  .2638  .060 Uiso calc R 1 . . H
    C39  -.1889(3)  -.2858(3)  -.3417(2)  .0376(6) Uani d . 1 . . C
    C40  -.2195(3)  -.4036(3)  -.4372(2)  .0392(6) Uani d . 1 . . C
    C41  -.1209(4)  -.4147(3)  -.4977(3)  .0545(8) Uani d . 1 . . C
    H41  -.0335  -.3495  -.4777  .065 Uiso calc R 1 . . H
    C42  -.1520(5)  -.5227(4)  -.5882(3)  .0714(11) Uani d . 1 . . C
    H42  -.0853  -.5303  -.6284  .086 Uiso calc R 1 . . H
    C43  -.2805(5)  -.6179(4)  -.6181(3)  .0759(12) Uani d . 1 . . C
    H43  -.3011  -.6897  -.6794  .091 Uiso calc R 1 . . H
    C44  -.3795(4)  -.6087(3)  -.5587(3)  .0670(10) Uani d . 1 . . C
    H44  -.4671  -.6735  -.5800  .080 Uiso calc R 1 . . H
    C45  -.3483(3)  -.5025(3)  -.4670(3)  .0495(7) Uani d . 1 . . C
    H45  -.4145  -.4974  -.4250  .059 Uiso calc R 1 . . H
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
    La O2 2 2.4460(19) yes
    La O3 . 2.4685(19) yes
    La O4 2 2.4756(18) yes
    La O6 . 2.5173(19) yes
    La O1 . 2.542(2) yes
    La O5 . 2.6048(19) yes
    La N1 . 2.704(2) yes
    La N2 . 2.756(2) yes
    La O2 . 2.860(2) yes
    O1 C25 . 1.249(3) no
    O2 C25 . 1.272(3) no
    O2 La 2 2.4460(19) no
    O3 C32 . 1.255(4) no
    O4 C32 . 1.259(3) no
    O4 La 2 2.4756(18) no
    O5 C39 . 1.262(3) no
    O6 C39 . 1.270(3) no
    N1 C1 . 1.325(4) no
    N1 C12 . 1.358(4) no
    N2 C10 . 1.314(4) no
    N2 C11 . 1.363(4) no
    C1 C2 . 1.399(5) no
    C2 C3 . 1.357(5) no
    C3 C4 . 1.395(5) no
    C4 C12 . 1.416(4) no
    C4 C5 . 1.432(5) no
    C5 C6 . 1.334(5) no
    C6 C7 . 1.433(5) no
    C7 C11 . 1.404(4) no
    C7 C8 . 1.404(5) no
    C8 C9 . 1.351(5) no
    C9 C10 . 1.402(5) no
    C11 C12 . 1.438(4) no
    C25 C26 . 1.495(4) no
    C26 C31 . 1.382(4) no
    C26 C27 . 1.388(4) no
    C27 C28 . 1.382(4) no
    C28 C29 . 1.373(5) no
    C29 C30 . 1.364(5) no
    C30 C31 . 1.389(4) no
    C32 C33 . 1.506(4) no
    C33 C38 . 1.382(4) no
    C33 C34 . 1.386(4) no
    C34 C35 . 1.379(4) no
    C35 C36 . 1.361(6) no
    C36 C37 . 1.365(5) no
    C37 C38 . 1.385(4) no
    C39 C40 . 1.498(4) no
    C40 C41 . 1.380(4) no
    C40 C45 . 1.383(4) no
    C41 C42 . 1.388(5) no
    C42 C43 . 1.364(6) no
    C43 C44 . 1.371(6) no
    C44 C45 . 1.382(4) no
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
    O2 La O3 2 . 72.52(7) yes
    O2 La O4 2 2 79.10(7) yes
    O3 La O4 . 2 134.26(7) yes
    O2 La O6 2 . 91.19(7) yes
    O3 La O6 . . 87.38(7) yes
    O4 La O6 2 . 128.87(6) yes
    O2 La O1 2 . 126.03(7) yes
    O3 La O1 . . 87.45(7) yes
    O4 La O1 2 . 81.04(7) yes
    O6 La O1 . . 138.47(7) yes
    O2 La O5 2 . 80.24(7) yes
    O3 La O5 . . 129.53(7) yes
    O4 La O5 2 . 77.79(6) yes
    O6 La O5 . . 51.07(6) yes
    O1 La O5 . . 141.97(7) yes
    O2 La N1 2 . 148.16(7) yes
    O3 La N1 . . 138.33(7) yes
    O4 La N1 2 . 79.48(7) yes
    O6 La N1 . . 84.22(7) yes
    O1 La N1 . . 72.91(7) yes
    O5 La N1 . . 72.40(7) yes
    O2 La N2 2 . 148.23(7) yes
    O3 La N2 . . 78.28(7) yes
    O4 La N2 2 . 131.77(7) yes
    O6 La N2 . . 75.01(7) yes
    O1 La N2 . . 63.59(7) yes
    O5 La N2 . . 110.24(7) yes
    N1 La N2 . . 60.11(7) yes
    O2 La O2 2 . 78.60(6) yes
    O3 La O2 . . 73.34(6) yes
    O4 La O2 2 . 66.31(6) yes
    O6 La O2 . . 160.12(7) yes
    O1 La O2 . . 47.49(6) yes
    O5 La O2 . . 141.02(6) yes
    N1 La O2 . . 113.37(6) yes
    N2 La O2 . . 104.95(6) yes
    C25 O1 La . . 103.24(17) no
    C25 O2 La . 2 170.92(18) no
    C25 O2 La . . 87.49(16) no
    La O2 La 2 . 101.40(6) yes
    C32 O3 La . . 136.59(17) no
    C32 O4 La . 2 139.76(18) no
    C39 O5 La . . 91.70(16) no
    C39 O6 La . . 95.59(16) no
    C1 N1 C12 . . 118.2(3) no
    C1 N1 La . . 120.1(2) no
    C12 N1 La . . 119.95(18) no
    C10 N2 C11 . . 118.1(3) no
    C10 N2 La . . 121.6(2) no
    C11 N2 La . . 118.13(17) no
    N1 C1 C2 . . 123.3(3) no
    C3 C2 C1 . . 118.8(3) no
    C2 C3 C4 . . 120.2(3) no
    C3 C4 C12 . . 117.6(3) no
    C3 C4 C5 . . 123.5(3) no
    C12 C4 C5 . . 118.8(3) no
    C6 C5 C4 . . 121.5(3) no
    C5 C6 C7 . . 121.2(3) no
    C11 C7 C8 . . 117.1(3) no
    C11 C7 C6 . . 119.5(3) no
    C8 C7 C6 . . 123.3(3) no
    C9 C8 C7 . . 120.3(3) no
    C8 C9 C10 . . 118.8(3) no
    N2 C10 C9 . . 123.4(3) no
    N2 C11 C7 . . 122.4(3) no
    N2 C11 C12 . . 118.4(3) no
    C7 C11 C12 . . 119.3(3) no
    N1 C12 C4 . . 121.8(3) no
    N1 C12 C11 . . 118.5(3) no
    C4 C12 C11 . . 119.6(3) no
    O1 C25 O2 . . 121.0(2) no
    O1 C25 C26 . . 118.8(3) no
    O2 C25 C26 . . 120.2(3) no
    C31 C26 C27 . . 119.5(3) no
    C31 C26 C25 . . 121.1(3) no
    C27 C26 C25 . . 119.3(3) no
    C28 C27 C26 . . 120.1(3) no
    C29 C28 C27 . . 119.8(3) no
    C30 C29 C28 . . 120.6(3) no
    C29 C30 C31 . . 120.2(3) no
    C26 C31 C30 . . 119.7(3) no
    O3 C32 O4 . . 124.9(2) no
    O3 C32 C33 . . 118.2(2) no
    O4 C32 C33 . . 116.9(3) no
    C38 C33 C34 . . 118.5(3) no
    C38 C33 C32 . . 121.2(3) no
    C34 C33 C32 . . 120.3(3) no
    C35 C34 C33 . . 120.3(3) no
    C36 C35 C34 . . 120.8(3) no
    C35 C36 C37 . . 119.6(3) no
    C36 C37 C38 . . 120.6(3) no
    C33 C38 C37 . . 120.2(3) no
    O5 C39 O6 . . 121.6(2) no
    O5 C39 C40 . . 119.5(3) no
    O6 C39 C40 . . 118.9(2) no
    C41 C40 C45 . . 119.1(3) no
    C41 C40 C39 . . 120.8(3) no
    C45 C40 C39 . . 120.1(3) no
    C40 C41 C42 . . 120.1(3) no
    C43 C42 C41 . . 120.0(4) no
    C42 C43 C44 . . 120.6(3) no
    C43 C44 C45 . . 119.6(4) no
    C44 C45 C40 . . 120.6(3) no
