<i>catena</i>-Poly[[bis(2-aminothiazole-κ<i>N</i>)cadmium(II)]-di-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>]
Suh, Seung Wook; Kim, Chong-Hyeak; Kim, Inn Hoe; Acta Crystallographica Section E 63 (2007) m2177–m2177; doi:10.1107/S1600536807033983

data_2214875
_publ_section_title
<i>catena</i>-Poly[[bis(2-aminothiazole-\k<i>N</i>)cadmium(II)]-di-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>;\k^2^<i>S</i>:<i>N</i>]
_journal_coeditor_code           TK2178
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2177
_journal_page_last               m2177
_journal_paper_doi               10.1107/S1600536807033983
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (N C S)2 (C3 H4 N2 S)2]'
_chemical_formula_moiety         'C8 H8 Cd N6 S4'
_chemical_formula_sum            'C8 H8 Cd N6 S4'
_chemical_formula_weight         428.84
_chemical_name_systematic
;
catena-Poly[[bis(2-aminothiazole-\kN)cadmium(II)]-di-\m-thiocyanato-
\k^2^N:S;\k^2^S:N]
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 110.918(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7079(18)
_cell_length_b                   9.0553(13)
_cell_length_c                   18.661(2)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      4.7
_cell_volume                     2952.9(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1996)'
_computing_data_reduction        'SHELXTL (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       2\q/\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  0.025
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3784
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.038
_exptl_absorpt_correction_T_max  0.599
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(XSCANS; Bruker, 1996)'
_exptl_crystal_colour            dark-yellow
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.76
_refine_ls_extinction_coef       0.00205(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.11
_refine_ls_R_factor_all          0.030
_refine_ls_R_factor_gt           0.028
_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^)+(0.0328P)^2^+7.3517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.077
_refine_ls_wR_factor_ref         0.078
_reflns_number_gt                2860
_reflns_number_total             3046
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2178.cif
_cod_data_source_block           I
_cod_original_cell_volume        2953.0(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214875
_cod_database_fobs_code          2214875