Di-μ-benzoato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>';κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[(benzoato-κ^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium]
Li, Hong-Jin; Gao, Zhu-Qing; Gu, Jin-Zhong; Acta Crystallographica Section E 67 (2011) m919–; doi:10.1107/S1600536811022185

data_2230963
_publ_section_title
;
 Di-\m-benzoato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>';\k^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[(benzoato-\k^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium]
;
_journal_coeditor_code           ZQ2105
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m919
_journal_paper_doi               10.1107/S1600536811022185
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd2 (C7 H5 O2)4 (C12 H8 N2)2]'
_chemical_formula_moiety         'C52 H36 Cd2 N4 O8'
_chemical_formula_sum            'C52 H36 Cd2 N4 O8'
_chemical_formula_weight         1069.65
_chemical_name_systematic
;Di-\m-benzoato-
\k^3^<i>O</i>,<i>O</i>':<i>O</i>';\k^3^<i>O</i>:<i>O</i>,<i>O</i>'-
bis[(benzoato-\k^2^O,<i>O</i>')(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')cadmium]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.759(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.90(2)
_cell_length_b                   10.023(11)
_cell_length_c                   20.52(2)
_cell_measurement_temperature    296(2)
_cell_volume                     4375(8)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'APEX2 (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15316
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.616
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4068
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+10.2493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                3002
_reflns_number_total             4068
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zq2105.cif
_cod_data_source_block           I
_cod_original_cell_volume        4376(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2230963