Poly[{μ~2~-1,2-bis[4-(3-pyridyl)pyrimidin-2-ylsulfanyl]ethane}di-μ~2~-cyanido-dicopper(I)]
Zhang, Ya-Wen; Dong, Hua-Ze; Cheng, Lin; Acta Crystallographica Section E 64 (2008) m868–; doi:10.1107/S1600536808013172

data_2218708
_publ_section_title
Poly[{\m~2~-1,2-bis[4-(3-pyridyl)pyrimidin-2-ylsulfanyl]ethane}di-\m~2~-cyanido-dicopper(I)]
_journal_coeditor_code           HG2393
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m868
_journal_paper_doi               10.1107/S1600536808013172
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu2 (C N)2 (C20 H16 N6 S2)]'
_chemical_formula_moiety         'C11 H8 Cu N4 S'
_chemical_formula_sum            'C11 H8 Cu N4 S'
_chemical_formula_weight         291.81
_chemical_name_systematic
;
Poly[{\m~2~-1,2-bis[4-(3-pyridyl)pyrimidin-2-ylsulfanyl]ethane}di-\m~2~-
cyanido-dicopper(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                 105.660(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.025(4)
_cell_length_b                   16.296(7)
_cell_length_c                   9.3103(17)
_cell_measurement_reflns_used    765
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.008
_cell_measurement_theta_min      2.451
_cell_volume                     2341.1(13)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6130
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    2.024
_exptl_absorpt_correction_T_max  0.8233
_exptl_absorpt_correction_T_min  0.4311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0456P)^2^+0.02P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                1925
_reflns_number_total             2290
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2393.cif
_cod_data_source_block           I
_cod_original_cell_volume        2341.1(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2218708
_cod_database_fobs_code          2218708