<i>catena</i>-Poly[[(2,2'-dimethyl-4,4'-bi-1,3-thiazole-κ^2^<i>N</i>,<i>N</i>')cadmium]-di-μ-bromido]
Abedi, Anita; Rezaei, Forugh; Acta Crystallographica Section E 67 (2011) m886–; doi:10.1107/S1600536811020861

data_2230709
_publ_section_title
;
 <i>catena</i>-Poly[[(2,2'-dimethyl-4,4'-bi-1,3-thiazole-\k^2^<i>N</i>,<i>N</i>')cadmium]-di-\m-bromido]
;
_journal_coeditor_code           HY2437
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m886
_journal_paper_doi               10.1107/S1600536811020861
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd Br2 (C8 H8 N2 S2)]'
_chemical_formula_moiety         'C8 H8 Br2 Cd1 N2 S2'
_chemical_formula_sum            'C8 H8 Br2 Cd N2 S2'
_chemical_formula_weight         468.51
_chemical_name_systematic
;
<i>catena</i>-Poly[[(2,2'-dimethyl-4,4'-bi-1,3-thiazole-
\k^2^<i>N</i>,<i>N</i>')cadmium]-di-\m-bromido]
;
_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                112.714(9)
_cell_angle_beta                 104.149(11)
_cell_angle_gamma                92.680(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1936(10)
_cell_length_b                   9.5775(11)
_cell_length_c                   10.4218(14)
_cell_measurement_reflns_used    7003
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.17
_cell_measurement_theta_min      2.21
_cell_volume                     634.20(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX CCD'
_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  0.1595
_diffrn_reflns_av_sigmaI/netI    0.1076
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7003
_diffrn_reflns_theta_full        29.17
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    8.319
_exptl_absorpt_correction_T_max  0.340
_exptl_absorpt_correction_T_min  0.180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.218
_refine_diff_density_min         -4.781
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1490P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2145
_refine_ls_wR_factor_ref         0.2320
_reflns_number_gt                2495
_reflns_number_total             3400
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2437.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C8 H8 Br2 Cd1 N2 S2'
_cod_database_code               2230709
_cod_database_fobs_code          2230709