Bis(μ-4-chlorobenzoato)bis[(4-chlorobenzoato)bis(1<i>H</i>-imidazole-κ<i>N</i>^3^)cadmium(II)] dihydrate
Xian-Xia Guo; Jian-Bin Yan; Wen-Dong Song; Acta Crystallographica Section E 63 (2007) m1305–m1306; doi:10.1107/S1600536807016224

data_2213634
_publ_section_title
;Bis(\m-4-chlorobenzoato)bis[(4-chlorobenzoato)bis(1<i>H</i>-imidazole-\k<i>N</i>^3^)cadmium(II)]
 dihydrate
;
_journal_coeditor_code           ZL2013
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1305
_journal_page_last               m1306
_journal_paper_doi               10.1107/S1600536807016224
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd2 (C7 H4 Cl O2)4 (C3 H4 N2)4], 2H2 O'
_chemical_formula_moiety         'C40 H32 Cd2 Cl4 N8 O8, 2(H2 O)'
_chemical_formula_sum            'C40 H36 Cd2 Cl4 N8 O10'
_chemical_formula_weight         1155.37
_chemical_name_systematic
;
Bis(\m-4-chlorobenzoato)bis[(4-chlorobenzoato)bis(1H-imidazole-
\kN^3^)cadmium(II)] dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.8620(10)
_cell_angle_beta                 99.3630(10)
_cell_angle_gamma                96.8400(10)
_cell_formula_units_Z            1
_cell_length_a                   9.74680(10)
_cell_length_b                   10.39970(10)
_cell_length_c                   12.34240(10)
_cell_measurement_reflns_used    7500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.66
_cell_volume                     1162.87(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX II area-detector'
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9372
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_T_max  0.8397
_exptl_absorpt_correction_T_min  0.7943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.558
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5392
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+0.3021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                4500
_reflns_number_total             5392
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2013.cif
_cod_data_source_block           I
_cod_original_cell_volume        1162.870(19)
_cod_database_code               2213634
_cod_database_fobs_code          2213634