<i>catena</i>-Poly[copper(I)-di-μ-chlorido-copper(I)-bis[μ-bis(pyrimidin-2-ylsulfanyl)methane-κ^2^<i>N</i>:<i>N</i>']]
Shi, Wen-Juan; Gong, Zhen-Qi; Acta Crystallographica Section E 63 (2007) m2314–m2314; doi:10.1107/S160053680703913X

data_2215268
_publ_section_title
<i>catena</i>-Poly[copper(I)-di-\m-chlorido-copper(I)-bis[\m-bis(pyrimidin-2-ylsulfanyl)methane-\k^2^<i>N</i>:<i>N</i>']]
_journal_coeditor_code           SJ2325
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2314
_journal_page_last               m2314
_journal_paper_doi               10.1107/S160053680703913X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 Cl2 (C9 H8 N4 S2)2]'
_chemical_formula_moiety         'C18 H16 Cl2 Cu2 N8 S4'
_chemical_formula_sum            'C18 H16 Cl2 Cu2 N8 S4'
_chemical_formula_weight         670.61
_chemical_name_systematic
;
<i>catena</i>-Poly[copper(I)-di-\m-chlorido-copper(I)-
bis[\m-bis(pyrimidin-2-ylsulfanyl)methane-\k^2^<i>N</i>:<i>N</i>']]
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.992(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3432(13)
_cell_length_b                   13.2611(14)
_cell_length_c                   15.5179(17)
_cell_measurement_reflns_used    1888
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.63
_cell_measurement_theta_min      2.50
_cell_volume                     2508.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6900
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.267
_exptl_absorpt_correction_T_max  0.7273
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0493P)^2^+1.7815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                2032
_reflns_number_total             2422
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2325.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215268
_cod_database_fobs_code          2215268