Tetra-μ-benzoato-<i>O</i>:<i>O</i>'-bis[(benzoato-<i>O</i>,<i>O</i>')(1,10-phenanthroline-<i>N</i>,<i>N</i>')lanthanum(III)]
Shi, Qian; Hu, Maolin; Cao, Rong; Liang, Yucang; Hong, Maochun; Acta Crystallographica Section E 57 (2001) m122–m123; doi:10.1107/S1600536801002963

data_2200209
_publ_section_title
Tetra-\m-benzoato-<i>O</i>:<i>O</i>'-bis[(benzoato-<i>O</i>,<i>O</i>')(1,10-phenanthroline-<i>N</i>,<i>N</i>')lanthanum(III)]
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m122
_journal_page_last               m123
_journal_paper_doi               10.1107/S1600536801002963
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[La2 (C7 H5 O2)6 (C12 H8 N2)2]'
_chemical_formula_moiety         'C66 H46 La2 N4 O12'
_chemical_formula_sum            'C66 H46 La2 N4 O12'
_chemical_formula_weight         1364.92
_chemical_name_systematic
;
Tetra-\m-benzoato-O:O'-bis[(benzoato-O,O')(1,10-phenanthroline-N,N')-
lanthanum(III)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.8880(10)
_cell_angle_beta                 93.2680(10)
_cell_angle_gamma                113.4020(10)
_cell_formula_units_Z            1
_cell_length_a                   10.9356(2)
_cell_length_b                   11.9818(2)
_cell_length_c                   12.4945(3)
_cell_measurement_reflns_used    120
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      1.71
_cell_volume                     1428.49(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        SMART
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .972
_diffrn_measured_fraction_theta_max .972
_diffrn_measurement_device       'Siemens Smart CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0185
_diffrn_reflns_av_sigmaI/netI    .0369
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7321
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.544
_exptl_absorpt_correction_T_max  .734
_exptl_absorpt_correction_T_min  .546
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plane
_exptl_crystal_F_000             679
_exptl_crystal_size_max          .31
_exptl_crystal_size_mid          .21
_exptl_crystal_size_min          .20
_refine_diff_density_max         .614
_refine_diff_density_min         -.593
_refine_ls_extinction_coef       .0022(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          .0280
_refine_ls_R_factor_gt           .0237
_refine_ls_shift/su_max          .017
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0302P)^2^+0.0941P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0597
_reflns_number_gt                4427
_reflns_number_total             4901
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6029.cif
_cod_data_source_block           I
_cod_original_cell_volume        1428.48(5)
_cod_database_code               2200209
_cod_database_fobs_code          2200209