Bis(1<i>H</i>-benzotriazole-4-sulfonato-κ^2^<i>N</i>^3^,<i>O</i>)(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')cadmium
Zhu, Xiao-Hong; Cheng, Xiao-Chun; Acta Crystallographica Section E 67 (2011) m1699–; doi:10.1107/S160053681104596X

data_2232901
_publ_section_title
;
 Bis(1<i>H</i>-benzotriazole-4-sulfonato-\k^2^<i>N</i>^3^,<i>O</i>)(2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')cadmium
;
_journal_coeditor_code           PV2474
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1699
_journal_paper_doi               10.1107/S160053681104596X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C6 H4 N3 O3 S)2 (C10 H8 N2)]'
_chemical_formula_moiety         'C22 H16 Cd N8 O6 S2'
_chemical_formula_sum            'C22 H16 Cd N8 O6 S2'
_chemical_formula_weight         664.95
_chemical_name_systematic
;
Bis(1<i>H</i>-benzotriazole-4-sulfonato-\k^2^<i>N</i>^3^,<i>O</i>)(2,2'-
bipyridyl-\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                 103.290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.148(4)
_cell_length_b                   17.207(7)
_cell_length_c                   17.720(8)
_cell_measurement_reflns_used    6866
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.36
_cell_volume                     2417.9(19)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_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  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8519
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  0.8049
_exptl_absorpt_correction_T_min  0.8049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.638
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0361P)^2^+1.8012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                2866
_reflns_number_total             3009
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pv2474.cif
_cod_data_source_block           I
_cod_original_cell_volume        2417.8(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232901
_cod_database_fobs_code          2232901