<i>catena</i>-Poly[(μ-2-amino-1,3,4-thiadiazole-κ^2^<i>N</i>^3^:<i>N</i>^4^)di-μ-chlorido-cadmium]
Suen, Maw-Cherng; Yeh, Chun-Wei; Jou, Chi-Hsiung; Acta Crystallographica Section E 67 (2011) m1082–; doi:10.1107/S1600536811027048

data_2231365
_publ_section_title
;
 <i>catena</i>-Poly[(\m-2-amino-1,3,4-thiadiazole-\k^2^<i>N</i>^3^:<i>N</i>^4^)di-\m-chlorido-cadmium]
;
_journal_coeditor_code           XU5265
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1082
_journal_paper_doi               10.1107/S1600536811027048
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd Cl2 (C2 H3 N3 S)]'
_chemical_formula_moiety         'C2 H3 Cd Cl2 N3 S'
_chemical_formula_sum            'C2 H3 Cd Cl2 N3 S'
_chemical_formula_weight         284.43
_chemical_name_systematic
;
<i>catena</i>-Poly[(\m-2-amino-1,3,4-thiadiazole-
\k^2^<i>N</i>^3^:<i>N</i>^4^)di-\m-chlorido-cadmium]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.489(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7264(6)
_cell_length_b                   7.2227(6)
_cell_length_c                   12.7608(11)
_cell_measurement_reflns_used    3467
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.011
_cell_measurement_theta_min      2.650
_cell_volume                     708.86(10)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010'
_computing_molecular_graphics    'DAIMOND (Brandenburg, 2010)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3718
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    4.036
_exptl_absorpt_correction_T_max  0.3407
_exptl_absorpt_correction_T_min  0.1700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.762
_refine_ls_extinction_coef       0.0097(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1381
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0211
_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^)+(0.0313P)^2^+0.7123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0561
_reflns_number_gt                1354
_reflns_number_total             1381
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5265.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231365
_cod_database_fobs_code          2231365