#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:31:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179382 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/79/4327914.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4327914
loop_
_publ_author_name
'Almudena Gallego'
'Oscar Castillo'
'Carlos J. Gómez-García'
'Félix Zamora'
'Salomé Delgado'
_publ_contact_author
;
 Salomé Delgado. Departamento de Química Inorgánica.
 Universidad Autónoma de Madrid, E-28049 Madrid, Spain
;
_publ_contact_author_email       salome.delgado@uam.es
_publ_contact_author_fax         '+34-914 974 833'
_publ_contact_author_phone       '+34-946 974 846'
_publ_section_title
;
 Electrical Conductivity and Luminescence in Coordination Polymers Based
 on Copper(I)-Halides and Sulfur-Pyrimidine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              718
_journal_page_last               727
_journal_paper_doi               10.1021/ic202255w
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C8 H8 Cu2 I2 N4 S2'
_chemical_formula_structural     'C8 H8 Cu2 I2 N4 S2'
_chemical_formula_sum            'C8 H8 Cu2 I2 N4 S2'
_chemical_formula_weight         605.18
_chemical_name_systematic
; 
catena-[(mu-iodido)(mu-pyrimidine-2-thione-KN:KS)copper(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                74.600(3)
_cell_angle_beta                 81.066(3)
_cell_angle_gamma                63.818(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2574(6)
_cell_length_b                   7.9897(7)
_cell_length_c                   13.9518(10)
_cell_measurement_reflns_used    9244
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.92
_cell_measurement_theta_min      2.91
_cell_volume                     699.24(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12560
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    7.740
_exptl_absorpt_correction_T_max  0.5116
_exptl_absorpt_correction_T_min  0.2478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker (2008). SADABS, APEX2 and SAINT. 
Bruker AXS Inc., Madison, Wisconsin, USA.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.874
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.773
_refine_diff_density_min         -1.361
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0268
_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)+(0.0285P)²+3.7561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                2897
_reflns_number_total             3052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202255w_si_001_4.cif
_cod_data_source_block           compound6
_cod_database_code               4327914
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu -0.16695(8) 0.98036(8) 0.78827(4) 0.01155(13) Uani 1 1 d .
Cu2 Cu 0.15309(9) 0.68346(8) 0.74993(4) 0.01460(14) Uani 1 1 d .
C1 C 0.0462(7) 0.7267(6) 0.9773(3) 0.0112(9) Uani 1 1 d .
C2 C -0.0787(8) 0.7747(7) 1.1420(3) 0.0155(9) Uani 1 1 d .
H2 H -0.0626 0.7313 1.2118 0.019 Uiso 1 1 calc R
C3 C -0.2408(7) 0.9404(7) 1.1038(4) 0.0151(9) Uani 1 1 d .
H3 H -0.3407 1.0167 1.1455 0.018 Uiso 1 1 calc R
C4 C -0.2519(7) 0.9915(6) 1.0012(3) 0.0114(9) Uani 1 1 d .
H4 H -0.3647 1.1055 0.9735 0.014 Uiso 1 1 calc R
C5 C 0.4531(6) 0.3443(6) 0.6709(3) 0.0091(8) Uani 1 1 d .
C6 C 0.4352(7) 0.2811(6) 0.5149(3) 0.0120(9) Uani 1 1 d .
H6 H 0.4884 0.1981 0.4699 0.014 Uiso 1 1 calc R
C7 C 0.2683(7) 0.4542(6) 0.4917(3) 0.0120(9) Uani 1 1 d .
H7 H 0.2052 0.4972 0.4297 0.014 Uiso 1 1 calc R
C8 C 0.1966(7) 0.5633(6) 0.5634(3) 0.0127(9) Uani 1 1 d .
H8 H 0.0792 0.6819 0.5495 0.015 Uiso 1 1 calc R
I1 I -0.26541(4) 0.73734(4) 0.73593(2) 0.01122(9) Uani 1 1 d .
I2 I 0.11440(4) 1.02488(4) 0.64192(2) 0.01142(9) Uani 1 1 d .
N1 N -0.1160(6) 0.8923(5) 0.9385(3) 0.0099(7) Uani 1 1 d .
N2 N 0.0578(6) 0.6740(5) 1.0784(3) 0.0129(8) Uani 1 1 d .
H2A H 0.1614 0.5672 1.1038 0.015 Uiso 1 1 calc R
N3 N 0.2819(6) 0.5121(5) 0.6502(3) 0.0101(7) Uani 1 1 d .
N4 N 0.5219(6) 0.2313(5) 0.6028(3) 0.0114(8) Uani 1 1 d .
H4A H 0.6286 0.1202 0.6171 0.014 Uiso 1 1 calc R
S1 S 0.23210(17) 0.58317(15) 0.90975(8) 0.0125(2) Uani 1 1 d .
S2 S -0.42246(17) 1.28121(15) 0.77534(8) 0.0117(2) Uani 1 1 d .
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'
I I -0.4742 1.8119 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Cu1 S2 102.67(11) . .
N1 Cu1 Cu2 92.10(10) . .
S2 Cu1 Cu2 162.80(4) . .
N1 Cu1 I1 108.68(11) . .
S2 Cu1 I1 114.83(4) . .
Cu2 Cu1 I1 67.43(2) . .
N1 Cu1 I2 125.00(11) . .
S2 Cu1 I2 103.78(4) . .
Cu2 Cu1 I2 59.882(19) . .
I1 Cu1 I2 102.39(2) . .
N3 Cu2 S1 122.69(11) . .
N3 Cu2 Cu1 143.82(11) . .
S1 Cu2 Cu1 90.83(4) . .
N3 Cu2 I2 103.04(11) . .
S1 Cu2 I2 122.78(4) . .
Cu1 Cu2 I2 62.488(19) . .
N3 Cu2 I1 95.87(11) . .
S1 Cu2 I1 109.01(4) . .
Cu1 Cu2 I1 56.973(19) . .
I2 Cu2 I1 97.310(19) . .
N2 C1 N1 117.5(4) . .
N2 C1 S1 117.6(3) . .
N1 C1 S1 124.9(3) . .
N2 C2 C3 118.5(4) . .
N2 C2 H2 120.7 . .
C3 C2 H2 120.7 . .
C2 C3 C4 116.5(4) . .
C2 C3 H3 121.7 . .
C4 C3 H3 121.7 . .
N1 C4 C3 124.8(4) . .
N1 C4 H4 117.6 . .
C3 C4 H4 117.6 . .
N3 C5 N4 117.9(4) . .
N3 C5 S2 120.8(3) . 1_645
N4 C5 S2 121.3(3) . 1_645
N4 C6 C7 118.7(4) . .
N4 C6 H6 120.7 . .
C7 C6 H6 120.7 . .
C6 C7 C8 116.7(4) . .
C6 C7 H7 121.6 . .
C8 C7 H7 121.6 . .
N3 C8 C7 124.1(4) . .
N3 C8 H8 118.0 . .
C7 C8 H8 118.0 . .
Cu1 I1 Cu2 55.599(17) . .
Cu2 I2 Cu1 57.630(18) . .
C4 N1 C1 118.3(4) . .
C4 N1 Cu1 119.5(3) . .
C1 N1 Cu1 122.0(3) . .
C2 N2 C1 124.4(4) . .
C2 N2 H2A 117.8 . .
C1 N2 H2A 117.8 . .
C8 N3 C5 118.9(4) . .
C8 N3 Cu2 119.5(3) . .
C5 N3 Cu2 121.5(3) . .
C6 N4 C5 123.6(4) . .
C6 N4 H4A 118.2 . .
C5 N4 H4A 118.2 . .
C1 S1 Cu2 109.74(16) . .
C5 S2 Cu1 109.42(15) 1_465 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.062(4) .
Cu1 S2 2.2780(12) .
Cu1 Cu2 2.5950(8) .
Cu1 I1 2.6368(7) .
Cu1 I2 2.7249(7) .
Cu2 N3 2.040(4) .
Cu2 S1 2.2329(12) .
Cu2 I2 2.6576(7) .
Cu2 I1 2.9041(7) .
C1 N2 1.366(6) .
C1 N1 1.368(5) .
C1 S1 1.684(5) .
C2 N2 1.349(6) .
C2 C3 1.366(7) .
C2 H2 0.9500 .
C3 C4 1.386(7) .
C3 H3 0.9500 .
C4 N1 1.333(6) .
C4 H4 0.9500 .
C5 N3 1.364(5) .
C5 N4 1.371(6) .
C5 S2 1.676(5) 1_645
C6 N4 1.348(6) .
C6 C7 1.375(6) .
C6 H6 0.9500 .
C7 C8 1.390(6) .
C7 H7 0.9500 .
C8 N3 1.328(6) .
C8 H8 0.9500 .
N2 H2A 0.8800 .
N4 H4A 0.8800 .
S2 C5 1.676(5) 1_465
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4A I1 0.88 2.89 3.610(4) 140.8 1_645
N2 H2A I1 0.88 2.74 3.479(4) 142.4 2_567
C2 H2 I2 0.95 3.05 3.698(5) 126.4 2_577
C6 H6 I2 0.95 3.08 3.875(4) 142.6 2_666
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Cu1 Cu2 N3 156.4(2) . .
S2 Cu1 Cu2 N3 -54.3(2) . .
I1 Cu1 Cu2 N3 46.97(19) . .
I2 Cu1 Cu2 N3 -73.67(19) . .
N1 Cu1 Cu2 S1 -2.89(11) . .
S2 Cu1 Cu2 S1 146.47(14) . .
I1 Cu1 Cu2 S1 -112.27(4) . .
I2 Cu1 Cu2 S1 127.08(4) . .
N1 Cu1 Cu2 I2 -129.97(11) . .
S2 Cu1 Cu2 I2 19.39(14) . .
I1 Cu1 Cu2 I2 120.644(19) . .
N1 Cu1 Cu2 I1 109.39(11) . .
S2 Cu1 Cu2 I1 -101.26(14) . .
I2 Cu1 Cu2 I1 -120.644(19) . .
N2 C2 C3 C4 0.3(7) . .
C2 C3 C4 N1 -0.8(7) . .
N4 C6 C7 C8 -2.2(7) . .
C6 C7 C8 N3 1.6(7) . .
N1 Cu1 I1 Cu2 -84.33(11) . .
S2 Cu1 I1 Cu2 161.37(4) . .
I2 Cu1 I1 Cu2 49.635(19) . .
N3 Cu2 I1 Cu1 -154.29(11) . .
S1 Cu2 I1 Cu1 78.14(4) . .
I2 Cu2 I1 Cu1 -50.29(2) . .
N3 Cu2 I2 Cu1 144.44(12) . .
S1 Cu2 I2 Cu1 -71.58(5) . .
I1 Cu2 I2 Cu1 46.656(18) . .
N1 Cu1 I2 Cu2 69.23(13) . .
S2 Cu1 I2 Cu2 -174.20(4) . .
I1 Cu1 I2 Cu2 -54.43(2) . .
C3 C4 N1 C1 0.6(7) . .
C3 C4 N1 Cu1 176.0(4) . .
N2 C1 N1 C4 0.0(6) . .
S1 C1 N1 C4 179.9(4) . .
N2 C1 N1 Cu1 -175.3(3) . .
S1 C1 N1 Cu1 4.6(6) . .
S2 Cu1 N1 C4 13.7(4) . .
Cu2 Cu1 N1 C4 -175.2(3) . .
I1 Cu1 N1 C4 -108.4(3) . .
I2 Cu1 N1 C4 130.8(3) . .
S2 Cu1 N1 C1 -171.1(3) . .
Cu2 Cu1 N1 C1 0.0(4) . .
I1 Cu1 N1 C1 66.9(4) . .
I2 Cu1 N1 C1 -54.0(4) . .
C3 C2 N2 C1 0.2(7) . .
N1 C1 N2 C2 -0.4(7) . .
S1 C1 N2 C2 179.6(4) . .
C7 C8 N3 C5 1.3(7) . .
C7 C8 N3 Cu2 -177.9(4) . .
N4 C5 N3 C8 -3.6(6) . .
S2 C5 N3 C8 175.2(4) 1_645 .
N4 C5 N3 Cu2 175.7(3) . .
S2 C5 N3 Cu2 -5.6(5) 1_645 .
S1 Cu2 N3 C8 164.6(3) . .
Cu1 Cu2 N3 C8 9.5(5) . .
I2 Cu2 N3 C8 -51.4(4) . .
I1 Cu2 N3 C8 47.6(4) . .
S1 Cu2 N3 C5 -14.6(4) . .
Cu1 Cu2 N3 C5 -169.7(2) . .
I2 Cu2 N3 C5 129.4(3) . .
I1 Cu2 N3 C5 -131.7(3) . .
C7 C6 N4 C5 -0.1(7) . .
N3 C5 N4 C6 3.0(7) . .
S2 C5 N4 C6 -175.7(4) 1_645 .
N2 C1 S1 Cu2 172.9(3) . .
N1 C1 S1 Cu2 -7.1(5) . .
N3 Cu2 S1 C1 -160.5(2) . .
Cu1 Cu2 S1 C1 5.15(18) . .
I2 Cu2 S1 C1 62.45(19) . .
I1 Cu2 S1 C1 -50.00(18) . .
N1 Cu1 S2 C5 -158.2(2) . 1_465
Cu2 Cu1 S2 C5 53.3(2) . 1_465
I1 Cu1 S2 C5 -40.42(17) . 1_465
I2 Cu1 S2 C5 70.48(17) . 1_465
