Bis(1<i>H</i>-benzotriazole-7-sulfonato-κ<i>O</i>)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium dihydrate
Zhu, Xiao-Hong; Cheng, Xiao-Chun; Acta Crystallographica Section E 67 (2011) m1698–; doi:10.1107/S1600536811045971

data_2232902
_publ_section_title
;
 Bis(1<i>H</i>-benzotriazole-7-sulfonato-\k<i>O</i>)bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium
 dihydrate
;
_journal_coeditor_code           PV2475
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1698
_journal_paper_doi               10.1107/S1600536811045971
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C6 H4 N3 O3 S)2 (C12 H8 N2)2], 2H2 O'
_chemical_formula_moiety         'C36 H24 Cd N10 O6 S2, 2(H2 O)'
_chemical_formula_sum            'C36 H28 Cd N10 O8 S2'
_chemical_formula_weight         905.20
_chemical_name_systematic
;
Bis(1<i>H</i>-benzotriazole-7-sulfonato-\k<i>O</i>)bis(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')cadmium 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                79.852(2)
_cell_angle_beta                 77.948(3)
_cell_angle_gamma                84.092(3)
_cell_formula_units_Z            1
_cell_length_a                   7.5675(16)
_cell_length_b                   10.238(2)
_cell_length_c                   11.974(2)
_cell_measurement_reflns_used    2099
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.46
_cell_volume                     890.9(3)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4887
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.9101
_exptl_absorpt_correction_T_min  0.8563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.791
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0459P)^2^+0.3547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                3174
_reflns_number_total             3431
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pv2475.cif
_cod_data_source_block           I
_cod_original_cell_volume        891.0(3)
_cod_database_code               2232902
_cod_database_fobs_code          2232902