Bis(2,3,5-triphenyltetrazolium) tetrachloridocadmate(II)
Shu-Fang Zhang; Xiao-Gang Yang; Zhi Liu; Wei-Hua Li; Bao-Rong Hou; Acta Crystallographica Section E 63 (2007) m1583–m1583; doi:10.1107/S160053680702034X

data_2213963
_publ_section_title
;
 Bis(2,3,5-triphenyltetrazolium) tetrachloridocadmate(II)
;
_journal_coeditor_code           SJ2289
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1583
_journal_page_last               m1583
_journal_paper_doi               10.1107/S160053680702034X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C19 H15 N4)2 [Cd Cl4]'
_chemical_formula_moiety         '2(C19 H15 N4 +), Cd Cl4 2-'
_chemical_formula_sum            'C38 H30 Cd Cl4 N8'
_chemical_formula_weight         852.90
_chemical_name_systematic
;
Bis(2,3,5-triphenyltetrazolium) tetrachloridocadmate(II)
;
_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                 90.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.207(2)
_cell_length_b                   15.254(3)
_cell_length_c                   20.132(4)
_cell_measurement_reflns_used    31115
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.15
_cell_volume                     3748.4(12)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35919
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.15
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.8684
_exptl_absorpt_correction_T_min  0.8116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.451
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+1.8818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                7790
_reflns_number_total             8568
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2289.cif
_cod_data_source_block           I
_cod_original_cell_volume        3748.4(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213963
_cod_database_fobs_code          2213963