<i>catena</i>-Poly[copper(I)-di-μ-bromido-copper(I)-bis[μ-4-methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione-κ^2^<i>S</i>:<i>S</i>]]
Saithong, Saowanit; Charmant, Jonathan; Pakawatchai, Chaveng; Acta Crystallographica Section E 68 (2012) m565–m566; doi:10.1107/S1600536812014444

data_2234630
_publ_section_title
;
 <i>catena</i>-Poly[copper(I)-di-\m-bromido-copper(I)-bis[\m-4-methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione-\k^2^<i>S</i>:<i>S</i>]]
;
_journal_coeditor_code           HB6718
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m565
_journal_page_last               m566
_journal_paper_doi               10.1107/S1600536812014444
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu Br (C3 H5 N3 S)]'
_chemical_formula_moiety         'C3 H5 Br Cu N3 S'
_chemical_formula_sum            'C3 H5 Br Cu N3 S'
_chemical_formula_weight         258.62
_chemical_name_systematic
;
<i>catena</i>-Poly[copper(I)-di-\m-bromido-copper(I)-bis[\m-4-methyl-
1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione-\k^2^<i>S</i>:<i>S</i>]]
;
_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                 97.69(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.5781(11)
_cell_length_b                   12.931(3)
_cell_length_c                   9.810(2)
_cell_measurement_reflns_used    2999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4455
_cell_measurement_theta_min      2.621
_cell_volume                     701.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction
'SAINT (Bruker, 2003) and SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'Mercury (Macrae <i>et al.</i>, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71074
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7830
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    9.018
_exptl_absorpt_correction_T_max  0.582
_exptl_absorpt_correction_T_min  0.284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1610
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0145P)^2^+1.2302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                1513
_reflns_number_total             1610
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6718.cif
_cod_data_source_block           I
_cod_original_cell_volume        701.2(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2234630
_cod_database_fobs_code          2234630