#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/52/2215268.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_2215268
loop_
_publ_author_name
'Shi, Wen-Juan'
'Gong, Zhen-Qi'
_publ_section_title
catena-Poly[copper(I)-di-μ-chlorido-copper(I)-bis[μ-bis(pyrimidin-2-ylsulfanyl)methane-κ²N:N']]
_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
;
catena-Poly[copper(I)-di-μ-chlorido-copper(I)-
bis[μ-bis(pyrimidin-2-ylsulfanyl)methane-κ²N:N']]
;
_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       '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  0.0294
_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/[σ²(Fo²)+(0.0493P)²+1.7815P] where P=(Fo²+2Fc²)/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>2σ(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
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 0.67661(3) 0.25183(3) 0.56808(3) 0.04173(17) Uani d . 1
S S1 0.71478(8) 0.24875(6) 0.77139(6) 0.0457(2) Uani d . 1
Cl Cl1 0.63766(7) 0.19728(7) 0.42107(5) 0.0492(3) Uani d . 1
N N1 0.6667(2) 0.12565(17) 0.64085(16) 0.0339(6) Uani d . 1
C C4 0.6342(3) 0.0371(2) 0.6037(2) 0.0403(8) Uani d . 1
H H4 0.6262 0.0313 0.5433 0.048 Uiso calc R 1
S S2 0.57245(7) 0.22466(6) 0.91426(6) 0.0427(2) Uani d . 1
C C3 0.6125(3) -0.0448(2) 0.6519(2) 0.0462(9) Uani d . 1
H H3 0.5881 -0.1055 0.6256 0.055 Uiso calc R 1
N N2 0.6603(2) 0.0539(2) 0.78057(18) 0.0431(7) Uani d . 1
C C2 0.6283(3) -0.0331(2) 0.7404(2) 0.0487(9) Uani d . 1
H H2 0.6163 -0.0883 0.7747 0.058 Uiso calc R 1
N N3 0.6021(2) 0.4215(2) 0.8873(2) 0.0495(7) Uani d . 1
N N4 0.4249(2) 0.36602(19) 0.90977(16) 0.0347(6) Uani d . 1
C C1 0.6763(2) 0.1290(2) 0.7280(2) 0.0335(7) Uani d . 1
C C5 0.7080(3) 0.2308(3) 0.8853(2) 0.0419(8) Uani d . 1
H H5B 0.7473 0.2857 0.9177 0.050 Uiso calc R 1
H H5A 0.7463 0.1688 0.9042 0.050 Uiso calc R 1
C C6 0.5306(3) 0.3511(2) 0.9025(2) 0.0372(7) Uani d . 1
C C7 0.3891(3) 0.4610(2) 0.8990(2) 0.0440(8) Uani d . 1
H H7 0.3165 0.4750 0.9040 0.053 Uiso calc R 1
C C8 0.4552(3) 0.5384(3) 0.8808(3) 0.0555(10) Uani d . 1
H H8 0.4286 0.6037 0.8716 0.067 Uiso calc R 1
C C9 0.5628(3) 0.5152(3) 0.8768(3) 0.0580(10) Uani d . 1
H H9 0.6101 0.5668 0.8665 0.070 Uiso calc R 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'
Cl Cl 0.1484 0.1585 '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
N4 Cu1 N1 2_656 . 115.34(10)
N4 Cu1 Cl1 2_656 . 110.69(7)
N1 Cu1 Cl1 . . 105.24(7)
N4 Cu1 Cl1 2_656 7_656 113.04(7)
N1 Cu1 Cl1 . 7_656 109.65(7)
Cl1 Cu1 Cl1 . 7_656 101.76(3)
N4 Cu1 Cu1 2_656 7_656 126.16(7)
N1 Cu1 Cu1 . 7_656 118.34(7)
Cl1 Cu1 Cu1 . 7_656 50.89(2)
Cl1 Cu1 Cu1 7_656 7_656 50.87(2)
C1 S1 C5 . . 101.88(15)
Cu1 Cl1 Cu1 . 7_656 78.24(3)
C1 N1 C4 . . 115.9(3)
C1 N1 Cu1 . . 121.97(19)
C4 N1 Cu1 . . 121.4(2)
N1 C4 C3 . . 122.1(3)
N1 C4 H4 . . 118.9
C3 C4 H4 . . 118.9
C6 S2 C5 . . 101.55(15)
C2 C3 C4 . . 116.6(3)
C2 C3 H3 . . 121.7
C4 C3 H3 . . 121.7
C1 N2 C2 . . 115.0(3)
N2 C2 C3 . . 123.4(3)
N2 C2 H2 . . 118.3
C3 C2 H2 . . 118.3
C6 N3 C9 . . 115.9(3)
C7 N4 C6 . . 115.8(3)
C7 N4 Cu1 . 2_656 121.6(2)
C6 N4 Cu1 . 2_656 122.6(2)
N2 C1 N1 . . 126.9(3)
N2 C1 S1 . . 120.0(2)
N1 C1 S1 . . 113.1(2)
S1 C5 S2 . . 116.02(18)
S1 C5 H5B . . 108.3
S2 C5 H5B . . 108.3
S1 C5 H5A . . 108.3
S2 C5 H5A . . 108.3
H5B C5 H5A . . 107.4
N3 C6 N4 . . 126.3(3)
N3 C6 S2 . . 119.8(2)
N4 C6 S2 . . 114.0(2)
N4 C7 C8 . . 122.5(3)
N4 C7 H7 . . 118.8
C8 C7 H7 . . 118.8
C7 C8 C9 . . 117.0(3)
C7 C8 H8 . . 121.5
C9 C8 H8 . . 121.5
N3 C9 C8 . . 122.6(3)
N3 C9 H9 . . 118.7
C8 C9 H9 . . 118.7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 N4 2_656 2.029(3)
Cu1 N1 . 2.033(2)
Cu1 Cl1 . 2.3698(9)
Cu1 Cl1 7_656 2.3704(10)
Cu1 Cu1 7_656 2.9909(9)
S1 C1 . 1.760(3)
S1 C5 . 1.799(3)
Cl1 Cu1 7_656 2.3704(10)
N1 C1 . 1.339(4)
N1 C4 . 1.341(4)
C4 C3 . 1.369(4)
C4 H4 . 0.9300
S2 C6 . 1.755(3)
S2 C5 . 1.801(3)
C3 C2 . 1.367(5)
C3 H3 . 0.9300
N2 C1 . 1.322(4)
N2 C2 . 1.341(4)
C2 H2 . 0.9300
N3 C6 . 1.331(4)
N3 C9 . 1.334(4)
N4 C7 . 1.337(4)
N4 C6 . 1.343(4)
N4 Cu1 2_656 2.029(3)
C5 H5B . 0.9700
C5 H5A . 0.9700
C7 C8 . 1.368(5)
C7 H7 . 0.9300
C8 C9 . 1.373(5)
C8 H8 . 0.9300
C9 H9 . 0.9300
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C2 H2 Cl1 6_556 0.93 2.67 3.537(4) 155.3
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N4 Cu1 Cl1 Cu1 2_656 7_656 120.39(8)
N1 Cu1 Cl1 Cu1 . 7_656 -114.37(8)
Cl1 Cu1 Cl1 Cu1 7_656 7_656 0.0
N4 Cu1 N1 C1 2_656 . -52.8(2)
Cl1 Cu1 N1 C1 . . -175.1(2)
Cl1 Cu1 N1 C1 7_656 . 76.1(2)
Cu1 Cu1 N1 C1 7_656 . 131.5(2)
N4 Cu1 N1 C4 2_656 . 117.2(2)
Cl1 Cu1 N1 C4 . . -5.1(2)
Cl1 Cu1 N1 C4 7_656 . -113.9(2)
Cu1 Cu1 N1 C4 7_656 . -58.5(2)
C1 N1 C4 C3 . . -0.2(4)
Cu1 N1 C4 C3 . . -170.7(2)
N1 C4 C3 C2 . . -1.7(5)
C1 N2 C2 C3 . . -0.3(5)
C4 C3 C2 N2 . . 2.0(5)
C2 N2 C1 N1 . . -1.9(5)
C2 N2 C1 S1 . . 178.2(2)
C4 N1 C1 N2 . . 2.1(4)
Cu1 N1 C1 N2 . . 172.6(2)
C4 N1 C1 S1 . . -178.0(2)
Cu1 N1 C1 S1 . . -7.5(3)
C5 S1 C1 N2 . . -5.1(3)
C5 S1 C1 N1 . . 175.0(2)
C1 S1 C5 S2 . . -74.1(2)
C6 S2 C5 S1 . . -72.9(2)
C9 N3 C6 N4 . . -1.3(5)
C9 N3 C6 S2 . . 178.2(3)
C7 N4 C6 N3 . . 1.2(5)
Cu1 N4 C6 N3 2_656 . 179.4(3)
C7 N4 C6 S2 . . -178.4(2)
Cu1 N4 C6 S2 2_656 . -0.2(3)
C5 S2 C6 N3 . . -7.6(3)
C5 S2 C6 N4 . . 172.0(2)
C6 N4 C7 C8 . . 0.6(5)
Cu1 N4 C7 C8 2_656 . -177.5(3)
N4 C7 C8 C9 . . -2.2(6)
C6 N3 C9 C8 . . -0.4(6)
C7 C8 C9 N3 . . 2.1(6)
