#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/87/2218708.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2218708
loop_
_publ_author_name
'Zhang, Ya-Wen'
'Dong, Hua-Ze'
'Cheng, Lin'
_publ_section_title
Poly[{μ₂-1,2-bis[4-(3-pyridyl)pyrimidin-2-ylsulfanyl]ethane}di-μ₂-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[{μ₂-1,2-bis[4-(3-pyridyl)pyrimidin-2-ylsulfanyl]ethane}di-μ₂-
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       'φ and ω'
_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/[σ²(Fo²)+(0.0456P)²+0.02P] where P=(Fo²+2Fc²)/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>2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cu Cu1 0.200534(18) 0.046307(17) 0.73287(3) 0.04397(13) Uani d . 1
S S1 0.58681(4) 0.09504(5) 0.45165(9) 0.0681(2) Uani d . 1
N N1 0.46673(11) 0.17752(12) 0.5455(2) 0.0424(4) Uani d . 1
N N2 0.55869(14) 0.25077(17) 0.4267(2) 0.0624(6) Uani d . 1
N N3 0.25417(11) 0.16006(11) 0.71533(19) 0.0379(4) Uani d . 1
N N4 0.18704(14) 0.00114(12) 0.5379(2) 0.0506(5) Uani d . 1
C C1 0.52978(14) 0.18272(17) 0.4778(3) 0.0496(6) Uani d . 1
C C2 0.52069(18) 0.3195(2) 0.4501(3) 0.0661(8) Uani d . 1
H H2 0.5387 0.3684 0.4167 0.079 Uiso calc R 1
C C3 0.45586(16) 0.32250(16) 0.5214(3) 0.0539(6) Uani d . 1
H H3 0.4308 0.3719 0.5373 0.065 Uiso calc R 1
C C4 0.42959(13) 0.24839(14) 0.5686(2) 0.0386(5) Uani d . 1
C C5 0.35930(13) 0.24308(13) 0.6430(2) 0.0355(5) Uani d . 1
C C6 0.33133(15) 0.31071(14) 0.7073(3) 0.0452(5) Uani d . 1
H H6 0.3570 0.3617 0.7045 0.054 Uiso calc R 1
C C7 0.26579(16) 0.30235(15) 0.7749(3) 0.0514(6) Uani d . 1
H H7 0.2461 0.3475 0.8174 0.062 Uiso calc R 1
C C8 0.22945(14) 0.22636(15) 0.7791(3) 0.0442(5) Uani d . 1
H H8 0.1862 0.2206 0.8279 0.053 Uiso calc R 1
C C9 0.31811(13) 0.16915(13) 0.6502(2) 0.0367(5) Uani d . 1
H H9 0.3361 0.1233 0.6071 0.044 Uiso calc R 1
C C10 0.54252(17) 0.01639(19) 0.5480(3) 0.0632(7) Uani d . 1
H H10A 0.5837 -0.0283 0.5753 0.076 Uiso calc R 1
H H10B 0.5337 0.0392 0.6390 0.076 Uiso calc R 1
C C11 0.18755(15) -0.01827(14) 0.4207(3) 0.0432(5) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C11 Cu1 N4 6_556 . 141.12(9)
C11 Cu1 N3 6_556 . 116.47(8)
N4 Cu1 N3 . . 102.27(8)
C1 S1 C10 . . 102.68(12)
C1 N1 C4 . . 116.6(2)
C2 N2 C1 . . 115.1(2)
C9 N3 C8 . . 117.83(19)
C9 N3 Cu1 . . 121.50(14)
C8 N3 Cu1 . . 120.50(15)
C11 N4 Cu1 . . 170.7(2)
N1 C1 N2 . . 127.0(2)
N1 C1 S1 . . 120.4(2)
N2 C1 S1 . . 112.58(18)
N2 C2 C3 . . 123.5(3)
N2 C2 H2 . . 118.3
C3 C2 H2 . . 118.3
C2 C3 C4 . . 117.0(3)
C2 C3 H3 . . 121.5
C4 C3 H3 . . 121.5
N1 C4 C3 . . 120.8(2)
N1 C4 C5 . . 116.88(19)
C3 C4 C5 . . 122.3(2)
C9 C5 C6 . . 117.2(2)
C9 C5 C4 . . 120.5(2)
C6 C5 C4 . . 122.2(2)
C7 C6 C5 . . 119.8(2)
C7 C6 H6 . . 120.1
C5 C6 H6 . . 120.1
C6 C7 C8 . . 119.1(2)
C6 C7 H7 . . 120.4
C8 C7 H7 . . 120.4
N3 C8 C7 . . 122.3(2)
N3 C8 H8 . . 118.8
C7 C8 H8 . . 118.8
N3 C9 C5 . . 123.65(19)
N3 C9 H9 . . 118.2
C5 C9 H9 . . 118.2
C10 C10 S1 5_656 . 111.6(3)
C10 C10 H10A 5_656 . 109.3
S1 C10 H10A . . 109.3
C10 C10 H10B 5_656 . 109.3
S1 C10 H10B . . 109.3
H10A C10 H10B . . 108.0
N4 C11 Cu1 . 6 173.9(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 C11 6_556 1.873(2)
Cu1 N4 . 1.916(2)
Cu1 N3 . 2.0683(19)
S1 C1 . 1.748(3)
S1 C10 . 1.815(3)
N1 C1 . 1.330(3)
N1 C4 . 1.343(3)
N2 C2 . 1.321(4)
N2 C1 . 1.338(3)
N3 C9 . 1.332(3)
N3 C8 . 1.343(3)
N4 C11 . 1.138(3)
C2 C3 . 1.376(4)
C2 H2 . 0.9300
C3 C4 . 1.389(3)
C3 H3 . 0.9300
C4 C5 . 1.476(3)
C5 C9 . 1.384(3)
C5 C6 . 1.385(3)
C6 C7 . 1.369(4)
C6 H6 . 0.9300
C7 C8 . 1.374(3)
C7 H7 . 0.9300
C8 H8 . 0.9300
C9 H9 . 0.9300
C10 C10 5_656 1.511(5)
C10 H10A . 0.9700
C10 H10B . 0.9700
C11 Cu1 6 1.873(2)
