Tetraaquabis(thiourea-κ<i>S</i>)cadmium(II) triaquatris(thiourea-κ<i>S</i>)cadmium(II) disulfate
Parvez, Masood; Jalilehvand, Farideh; Amini, Zahra; Acta Crystallographica Section E 68 (2012) m949–m950; doi:10.1107/S1600536812026682

data_2235448
_publ_section_title
;
 Tetraaquabis(thiourea-\k<i>S</i>)cadmium(II)
 triaquatris(thiourea-\k<i>S</i>)cadmium(II) disulfate
;
_journal_coeditor_code           HB6807
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m949
_journal_page_last               m950
_journal_paper_doi               10.1107/S1600536812026682
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Cd (C H4 N2 S)2 (H2 O)4] [Cd (C H4 N2 S)3 (H2 O)3] (S O4)2'
_chemical_formula_moiety
'C2 H16 Cd N4 O4 S2 2+, C3 H18 Cd N6 O3 S3 2+, 2(O4 S 2-)'
_chemical_formula_sum            'C5 H34 Cd2 N10 O15 S7'
_chemical_formula_weight         923.64
_chemical_name_systematic
;
Tetraaquabis(thiourea-\k<i>S</i>)cadmium(II)
triaquatris(thiourea-\k<i>S</i>)cadmium(II) disulfate
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.9169(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9941(3)
_cell_length_b                   11.7602(3)
_cell_length_c                   24.0100(5)
_cell_measurement_reflns_used    2175
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.4
_cell_volume                     3066.80(13)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f 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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16186
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.936
_exptl_absorpt_correction_T_max  0.9094
_exptl_absorpt_correction_T_min  0.8764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SORTAV</i>; Blessing, 1997)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.636
_refine_ls_abs_structure_details
'Flack, H. D. (1983). <i>Acta Cryst.</i> A<b>39</b>, 876--881'
_refine_ls_abs_structure_Flack   0.15(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         9995
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0102P)^2^+30.5291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                8817
_reflns_number_total             9995
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6807.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2235448
_cod_database_fobs_code          2235448