Crystal structure of bis(2,2'-bipyridine-N,N')-bis(4-chlorobenzoato) cadmium(II) trihydrate, [Cd(C~7~H~4~O~2~Cl)~2~(C~10~H~8~N~2~)~2~] · 3H~2~O
B.-S. Zhang; Y.-H. Huang; H.-M. Gao; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 376–378; doi:

data_8101851
_publ_section_title
;
Crystal structure of bis(2,2'-bipyridine-N,N')-bis(4-chlorobenzoato)
cadmium(II) trihydrate, [Cd(C~7~H~4~O~2~Cl)~2~(C~10~H~8~N~2~)~2~] 
&#x00B7; 3H~2~O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              376
_journal_page_last               378
_journal_volume                  220
_journal_year                    2005
_chemical_formula_structural
'[Cd(C~7~H~4~O~2~Cl)~2~(C~10~H~8~N~2~)~2~] &#x00B7; 3H~2~O'
_chemical_formula_sum            'C34 H30 Cd Cl2 N4 O7'
_chemical_formula_weight         789.92
_chemical_name_systematic
; 
bis(2,2'-bipyridine-N,N')bis(4-chlorobenzoato)cadmium(II) trihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 106.5680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7555(2)
_cell_length_b                   20.4059(3)
_cell_length_c                   12.3696(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3327.91(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX CCD II'
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34964
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.872
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.00045(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         7990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                5686
_reflns_number_total             7990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1629.cff
_cod_data_source_block           tref
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8101851