Crystal structure of bis[diaqua(1,10-phenanthroline)(μ-4-sulfobenzoato) cadmium(II)], [Cd(H~2~O)~2~(C~12~H~8~N~2~)(C~7~H~4~O~5~S)]~2~
S.-R. Fan; L.-P. Zhang; H.-P. Xiao; G.-Q. Cai; L.-G. Zhu; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 69–70; doi:

data_8101699
_publ_section_title
;
Crystal structure of bis[diaqua(1,10-phenanthroline)(\m-4-sulfobenzoato)
cadmium(II)], [Cd(H~2~O)~2~(C~12~H~8~N~2~)(C~7~H~4~O~5~S)]~2~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              69
_journal_page_last               70
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C38 H32 Cd2 N4 O14 S2'
_chemical_formula_sum            'C38 H32 Cd2 N4 O14 S2'
_chemical_formula_weight         1057.60
_chemical_name_systematic
;
 bis[diaqua(1,10-phenanthroline)(\m-4-sulfobenzoato)cadmium(II)]
;
_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                102.000(2)
_cell_angle_beta                 101.049(2)
_cell_angle_gamma                113.4530(10)
_cell_formula_units_Z            1
_cell_length_a                   8.2384(8)
_cell_length_b                   10.1299(9)
_cell_length_c                   12.9685(12)
_cell_measurement_reflns_used    8023
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.4
_cell_measurement_theta_min      3.4
_cell_volume                     924.65(15)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6782
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  0.9002
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.770
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3274
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.261
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+3.3727P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                3208
_reflns_number_total             3274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1429.cff
_cod_data_source_block           x59-lgzhu
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101699