Tetrakis(2-aminothiazole-κ<i>N</i>^3^)dichloridocadmium(II)
Kim, Chong-Hyeak; Kim, Inn Hoe; Acta Crystallographica Section E 66 (2010) m13–; doi:10.1107/S1600536809051770

data_2224786
_publ_section_title
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 Tetrakis(2-aminothiazole-\k<i>N</i>^3^)dichloridocadmium(II)
;
_journal_coeditor_code           TK2590
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m13
_journal_paper_doi               10.1107/S1600536809051770
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd Cl2 (C3 H4 N2 S)4]'
_chemical_formula_moiety         'C12 H16 Cd Cl2 N8 S4'
_chemical_formula_sum            'C12 H16 Cd Cl2 N8 S4'
_chemical_formula_weight         583.87
_chemical_name_systematic
;
Tetrakis(2-aminothiazole-\k<i>N</i>^3^)dichloridocadmium(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
_cell_angle_alpha                90
_cell_angle_beta                 103.6050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.60560(10)
_cell_length_b                   15.2838(2)
_cell_length_c                   16.2097(2)
_cell_measurement_reflns_used    5290
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.7
_cell_volume                     2072.18(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.020
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21163
_diffrn_reflns_theta_full        28.4
_diffrn_reflns_theta_max         28.4
_diffrn_reflns_theta_min         1.9
_exptl_absorpt_coefficient_mu    1.731
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_meas      1.87
_exptl_crystal_density_method    'flotation method'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.027
_refine_ls_R_factor_gt           0.021
_refine_ls_shift/su_max_lt       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^)+(0.0234P)^2^+0.6132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.049
_refine_ls_wR_factor_ref         0.052
_reflns_number_gt                4532
_reflns_number_total             5159
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2590.cif
_cod_data_source_block           I
_cod_original_cell_volume        2072.18(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224786
_cod_database_fobs_code          2224786