<i>catena</i>-Poly[μ~2~-iodido-diiodidobis(μ~3~-pyridine-2-thione-κ^3^<i>S</i>:<i>S</i>:<i>S</i>)(μ~2~-pyridine-2-thione-κ^2^<i>S</i>:<i>S</i>)tricopper(I)]
Ke, Fang; Wu, Wen; Acta Crystallographica Section E 69 (2013) m87–; doi:10.1107/S1600536812052051

data_2237271
_publ_section_title
;
 <i>catena</i>-Poly[\m~2~-iodido-diiodidobis(\m~3~-pyridine-2-thione-\k^3^<i>S</i>:<i>S</i>:<i>S</i>)(\m~2~-pyridine-2-thione-\k^2^<i>S</i>:<i>S</i>)tricopper(I)]
;
_journal_coeditor_code           BH2469
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m87
_journal_paper_doi               10.1107/S1600536812052051
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu3 I3 (C5 H5 N S)3]'
_chemical_formula_moiety         'C15 H15 Cu3 I3 N3 S3'
_chemical_formula_sum            'C15 H15 Cu3 I3 N3 S3'
_chemical_formula_weight         904.80
_chemical_name_systematic
;
<i>catena</i>-Poly[\m~2~-iodido-diiodidobis(\m~3~-pyridine-2-thione-
\k^3^<i>S</i>:<i>S</i>:<i>S</i>)(\m~2~-pyridine-2-thione-
\k^2^<i>S</i>:<i>S</i>)tricopper(I)]
;
_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           SHELXL97
_cell_angle_alpha                105.956(2)
_cell_angle_beta                 100.088(3)
_cell_angle_gamma                109.377(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0350(10)
_cell_length_b                   10.9220(11)
_cell_length_c                   12.2500(15)
_cell_measurement_reflns_used    3445
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.001
_cell_measurement_theta_min      2.238
_cell_volume                     1164.1(2)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6013
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    6.970
_exptl_absorpt_correction_T_max  0.4212
_exptl_absorpt_correction_T_min  0.1670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.326
_refine_diff_density_min         -1.454
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0556P)^2^+2.5913P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                3215
_reflns_number_total             4009
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2469.cif
_cod_data_source_block           I
_cod_database_code               2237271
_cod_database_fobs_code          2237271