#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/46/2224675.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_2224675
loop_
_publ_author_name
'Zhu, Hai-Bin'
_publ_section_title
catena-Poly[[di-μ-iodido-dicopper(I)(Cu---Cu)]bis(μ-4,4'-di-3-pyridyl-2,2'-disulfanediyldipyrimidine)]
_journal_coeditor_code           HY2260
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m41
_journal_paper_doi               10.1107/S1600536809052325
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu2 I2 (C18 H12 N6 S2)2]'
_chemical_formula_moiety         'C36 H24 Cu2 I2 N12 S4'
_chemical_formula_sum            'C36 H24 Cu2 I2 N12 S4'
_chemical_formula_weight         1133.86
_chemical_name_systematic
;
catena-Poly[[di-μ-iodido-dicopper(I)(Cu---Cu)]bis(μ-
4,4'-di-3-pyridyl-2,2'-disulfanediyldipyrimidine)]
;
_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           SHELXL-97
_cell_angle_alpha                98.1100(10)
_cell_angle_beta                 107.1930(10)
_cell_angle_gamma                96.4490(10)
_cell_formula_units_Z            1
_cell_length_a                   8.5561(6)
_cell_length_b                   10.7702(8)
_cell_length_c                   11.9045(8)
_cell_measurement_reflns_used    3568
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.25
_cell_volume                     1023.66(13)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω 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  0.0968
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5395
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    2.795
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.279
_refine_diff_density_min         -1.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0410
_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)+(0.0541P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                2956
_reflns_number_total             3568
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2260.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2224675
_cod_database_fobs_code          2224675
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1 0.31696(4) 0.97725(3) 0.10525(3) 0.04697(15) Uani d . 1 . .
Cu Cu1 0.38873(9) 0.92391(6) -0.09670(6) 0.0503(2) Uani d . 1 . .
S S1 0.13540(17) 0.55124(12) 0.27577(10) 0.0447(3) Uani d . 1 . .
S S2 0.02067(16) 0.43336(14) 0.35509(12) 0.0498(3) Uani d . 1 . .
N N2 0.2094(5) 0.5182(3) 0.0809(3) 0.0340(8) Uani d . 1 . .
C C5 0.3021(5) 0.5258(4) -0.0900(4) 0.0328(10) Uani d . 1 . .
N N3 0.0948(5) 0.3267(4) 0.1271(4) 0.0426(10) Uani d . 1 . .
N N1 0.3815(5) 0.7322(4) -0.1296(3) 0.0387(9) Uani d . 1 . .
C C9 0.1455(5) 0.4513(4) 0.1466(4) 0.0340(10) Uani d . 1 . .
N N5 0.1235(5) 0.2820(4) 0.4999(3) 0.0381(9) Uani d . 1 . .
C C1 0.3142(6) 0.6574(4) -0.0705(4) 0.0356(10) Uani d . 1 . .
H H1A 0.2728 0.6955 -0.0127 0.043 Uiso calc R 1 . .
C C6 0.2284(5) 0.4523(4) -0.0183(4) 0.0330(10) Uani d . 1 . .
C C10 0.1797(6) 0.3566(5) 0.4357(4) 0.0392(11) Uani d . 1 . .
C C3 0.4346(6) 0.5483(5) -0.2380(4) 0.0436(11) Uani d . 1 . .
H H3B 0.4772 0.5130 -0.2963 0.052 Uiso calc R 1 . .
C C13 0.2302(6) 0.2187(4) 0.5638(4) 0.0381(10) Uani d . 1 . .
C C12 0.3936(6) 0.2331(5) 0.5625(4) 0.0480(13) Uani d . 1 . .
H H12A 0.4704 0.1894 0.6067 0.058 Uiso calc R 1 . .
C C4 0.3639(6) 0.4719(5) -0.1776(4) 0.0411(11) Uani d . 1 . .
H H4A 0.3572 0.3842 -0.1951 0.049 Uiso calc R 1 . .
N N4 0.3312(5) 0.3777(4) 0.4277(3) 0.0453(10) Uani d . 1 . .
C C11 0.4371(6) 0.3147(5) 0.4933(5) 0.0515(13) Uani d . 1 . .
H H11A 0.5461 0.3261 0.4925 0.062 Uiso calc R 1 . .
C C2 0.4419(6) 0.6772(5) -0.2117(4) 0.0418(11) Uani d . 1 . .
H H2B 0.4909 0.7284 -0.2528 0.050 Uiso calc R 1 . .
C C8 0.1115(6) 0.2636(5) 0.0281(5) 0.0457(12) Uani d . 1 . .
H H8A 0.0766 0.1761 0.0087 0.055 Uiso calc R 1 . .
C C7 0.1775(6) 0.3213(4) -0.0466(4) 0.0416(11) Uani d . 1 . .
H H7A 0.1883 0.2739 -0.1148 0.050 Uiso calc R 1 . .
C C14 0.1671(6) 0.1341(4) 0.6336(4) 0.0380(10) Uani d . 1 . .
C C15 -0.0011(6) 0.1112(5) 0.6209(4) 0.0475(12) Uani d . 1 . .
H H15A -0.0761 0.1500 0.5691 0.057 Uiso calc R 1 . .
C C16 -0.0545(7) 0.0301(5) 0.6864(5) 0.0532(14) Uani d . 1 . .
H H16A -0.1663 0.0141 0.6796 0.064 Uiso calc R 1 . .
C C18 0.2701(7) 0.0733(5) 0.7125(4) 0.0456(12) Uani d . 1 . .
H H18A 0.3827 0.0880 0.7217 0.055 Uiso calc R 1 . .
C C17 0.0554(7) -0.0264(5) 0.7604(4) 0.0503(13) Uani d . 1 . .
H H17A 0.0161 -0.0825 0.8023 0.060 Uiso calc R 1 . .
N N6 0.2191(5) -0.0053(4) 0.7765(3) 0.0442(10) 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'
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'
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'
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
_geom_angle_publ_flag
Cu1 I1 Cu1 . 2_675 60.92(3) ?
N1 Cu1 N6 . 1_564 115.68(16) ?
N1 Cu1 I1 . . 106.36(10) ?
N6 Cu1 I1 1_564 . 106.25(12) ?
N1 Cu1 I1 . 2_675 105.02(11) ?
N6 Cu1 I1 1_564 2_675 104.97(12) ?
I1 Cu1 I1 . 2_675 119.08(3) ?
N1 Cu1 Cu1 . 2_675 122.23(11) ?
N6 Cu1 Cu1 1_564 2_675 122.06(12) ?
I1 Cu1 Cu1 . 2_675 59.59(2) ?
I1 Cu1 Cu1 2_675 2_675 59.49(3) ?
C9 S1 S2 . . 104.18(16) ?
C10 S2 S1 . . 104.60(17) ?
C9 N2 C6 . . 116.6(4) ?
C1 C5 C4 . . 116.6(4) ?
C1 C5 C6 . . 119.6(4) ?
C4 C5 C6 . . 123.8(4) ?
C9 N3 C8 . . 114.2(4) ?
C2 N1 C1 . . 117.8(4) ?
C2 N1 Cu1 . . 121.4(3) ?
C1 N1 Cu1 . . 120.8(3) ?
N2 C9 N3 . . 128.4(4) ?
N2 C9 S1 . . 110.9(3) ?
N3 C9 S1 . . 120.7(3) ?
C13 N5 C10 . . 116.9(4) ?
N1 C1 C5 . . 123.9(4) ?
N1 C1 H1A . . 118.0 ?
C5 C1 H1A . . 118.0 ?
N2 C6 C7 . . 119.1(4) ?
N2 C6 C5 . . 116.7(4) ?
C7 C6 C5 . . 124.2(4) ?
N4 C10 N5 . . 128.4(4) ?
N4 C10 S2 . . 120.6(3) ?
N5 C10 S2 . . 111.1(3) ?
C2 C3 C4 . . 119.3(4) ?
C2 C3 H3B . . 120.4 ?
C4 C3 H3B . . 120.4 ?
N5 C13 C12 . . 120.0(4) ?
N5 C13 C14 . . 117.0(4) ?
C12 C13 C14 . . 123.0(4) ?
C11 C12 C13 . . 117.4(4) ?
C11 C12 H12A . . 121.3 ?
C13 C12 H12A . . 121.3 ?
C3 C4 C5 . . 119.8(4) ?
C3 C4 H4A . . 120.1 ?
C5 C4 H4A . . 120.1 ?
C10 N4 C11 . . 113.9(4) ?
N4 C11 C12 . . 123.3(5) ?
N4 C11 H11A . . 118.3 ?
C12 C11 H11A . . 118.3 ?
N1 C2 C3 . . 122.6(4) ?
N1 C2 H2B . . 118.7 ?
C3 C2 H2B . . 118.7 ?
C7 C8 N3 . . 123.1(4) ?
C7 C8 H8A . . 118.5 ?
N3 C8 H8A . . 118.5 ?
C8 C7 C6 . . 118.6(4) ?
C8 C7 H7A . . 120.7 ?
C6 C7 H7A . . 120.7 ?
C18 C14 C15 . . 117.0(4) ?
C18 C14 C13 . . 122.1(4) ?
C15 C14 C13 . . 120.8(4) ?
C14 C15 C16 . . 118.8(5) ?
C14 C15 H15A . . 120.6 ?
C16 C15 H15A . . 120.6 ?
C17 C16 C15 . . 120.0(5) ?
C17 C16 H16A . . 120.0 ?
C15 C16 H16A . . 120.0 ?
N6 C18 C14 . . 124.5(5) ?
N6 C18 H18A . . 117.8 ?
C14 C18 H18A . . 117.8 ?
C16 C17 N6 . . 123.1(5) ?
C16 C17 H17A . . 118.5 ?
N6 C17 H17A . . 118.5 ?
C18 N6 C17 . . 116.6(4) ?
C18 N6 Cu1 . 1_546 120.4(4) ?
C17 N6 Cu1 . 1_546 122.7(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 I1 . 2.6550(7) y
Cu1 I1 2_675 2.6579(8) y
Cu1 N1 . 2.037(4) y
Cu1 N6 1_564 2.060(4) y
Cu1 Cu1 2_675 2.6935(14) ?
S1 C9 . 1.779(5) ?
S1 S2 . 2.0183(17) ?
S2 C10 . 1.778(5) ?
N2 C9 . 1.323(5) ?
N2 C6 . 1.352(6) ?
C5 C1 . 1.390(6) ?
C5 C4 . 1.389(6) ?
C5 C6 . 1.466(6) ?
N3 C9 . 1.329(6) ?
N3 C8 . 1.329(6) ?
N1 C2 . 1.333(6) ?
N1 C1 . 1.330(5) ?
N5 C13 . 1.324(6) ?
N5 C10 . 1.328(6) ?
C1 H1A . 0.9300 ?
C6 C7 . 1.391(6) ?
C10 N4 . 1.325(6) ?
C3 C2 . 1.370(7) ?
C3 C4 . 1.368(6) ?
C3 H3B . 0.9300 ?
C13 C12 . 1.394(7) ?
C13 C14 . 1.477(6) ?
C12 C11 . 1.379(7) ?
C12 H12A . 0.9300 ?
C4 H4A . 0.9300 ?
N4 C11 . 1.327(6) ?
C11 H11A . 0.9300 ?
C2 H2B . 0.9300 ?
C8 C7 . 1.367(6) ?
C8 H8A . 0.9300 ?
C7 H7A . 0.9300 ?
C14 C18 . 1.379(7) ?
C14 C15 . 1.392(7) ?
C15 C16 . 1.376(7) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.349(7) ?
C16 H16A . 0.9300 ?
C18 N6 . 1.336(6) ?
C18 H18A . 0.9300 ?
C17 N6 . 1.344(7) ?
C17 H17A . 0.9300 ?
N6 Cu1 1_546 2.060(4) ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cu1 I1 Cu1 N1 2_675 . . . 118.18(12) ?
Cu1 I1 Cu1 N6 2_675 . . 1_564 -118.04(12) ?
Cu1 I1 Cu1 I1 2_675 . . 2_675 0.0 ?
C9 S1 S2 C10 . . . . 81.1(2) ?
N6 Cu1 N1 C2 1_564 . . . 75.1(4) ?
I1 Cu1 N1 C2 . . . . -167.2(3) ?
I1 Cu1 N1 C2 2_675 . . . -40.1(4) ?
Cu1 Cu1 N1 C2 2_675 . . . -103.2(3) ?
N6 Cu1 N1 C1 1_564 . . . -104.0(4) ?
I1 Cu1 N1 C1 . . . . 13.7(4) ?
I1 Cu1 N1 C1 2_675 . . . 140.8(3) ?
Cu1 Cu1 N1 C1 2_675 . . . 77.7(4) ?
C6 N2 C9 N3 . . . . -1.0(7) ?
C6 N2 C9 S1 . . . . 178.0(3) ?
C8 N3 C9 N2 . . . . -0.2(7) ?
C8 N3 C9 S1 . . . . -179.1(3) ?
S2 S1 C9 N2 . . . . 176.0(3) ?
S2 S1 C9 N3 . . . . -4.8(4) ?
C2 N1 C1 C5 . . . . -0.5(7) ?
Cu1 N1 C1 C5 . . . . 178.7(3) ?
C4 C5 C1 N1 . . . . -0.5(7) ?
C6 C5 C1 N1 . . . . 178.9(4) ?
C9 N2 C6 C7 . . . . 1.4(6) ?
C9 N2 C6 C5 . . . . -178.8(4) ?
C1 C5 C6 N2 . . . . -14.3(6) ?
C4 C5 C6 N2 . . . . 165.0(4) ?
C1 C5 C6 C7 . . . . 165.5(4) ?
C4 C5 C6 C7 . . . . -15.2(7) ?
C13 N5 C10 N4 . . . . -0.8(7) ?
C13 N5 C10 S2 . . . . 179.6(3) ?
S1 S2 C10 N4 . . . . -4.1(4) ?
S1 S2 C10 N5 . . . . 175.5(3) ?
C10 N5 C13 C12 . . . . 0.7(7) ?
C10 N5 C13 C14 . . . . -179.0(4) ?
N5 C13 C12 C11 . . . . 0.1(7) ?
C14 C13 C12 C11 . . . . 179.7(4) ?
C2 C3 C4 C5 . . . . -0.6(7) ?
C1 C5 C4 C3 . . . . 1.1(6) ?
C6 C5 C4 C3 . . . . -178.3(4) ?
N5 C10 N4 C11 . . . . 0.0(8) ?
S2 C10 N4 C11 . . . . 179.6(4) ?
C10 N4 C11 C12 . . . . 0.8(8) ?
C13 C12 C11 N4 . . . . -0.9(8) ?
C1 N1 C2 C3 . . . . 1.0(7) ?
Cu1 N1 C2 C3 . . . . -178.1(4) ?
C4 C3 C2 N1 . . . . -0.5(7) ?
C9 N3 C8 C7 . . . . 1.0(7) ?
N3 C8 C7 C6 . . . . -0.6(8) ?
N2 C6 C7 C8 . . . . -0.7(7) ?
C5 C6 C7 C8 . . . . 179.6(4) ?
N5 C13 C14 C18 . . . . -173.4(4) ?
C12 C13 C14 C18 . . . . 6.9(7) ?
N5 C13 C14 C15 . . . . 7.5(7) ?
C12 C13 C14 C15 . . . . -172.2(5) ?
C18 C14 C15 C16 . . . . -0.2(7) ?
C13 C14 C15 C16 . . . . 178.9(4) ?
C14 C15 C16 C17 . . . . -0.6(8) ?
C15 C14 C18 N6 . . . . 0.0(7) ?
C13 C14 C18 N6 . . . . -179.1(4) ?
C15 C16 C17 N6 . . . . 1.6(8) ?
C14 C18 N6 C17 . . . . 0.9(7) ?
C14 C18 N6 Cu1 . . . 1_546 -174.0(4) ?
C16 C17 N6 C18 . . . . -1.7(8) ?
C16 C17 N6 Cu1 . . . 1_546 173.0(4) ?
