#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/32/8103238.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_8103238
loop_
_publ_author_name
'Jian-Hua Qin'
'Ai-Qin Tian'
'Jian-Ge Wang'
'Pu-Zhou Hu'
_publ_section_title
;
 Crystal structure of
 catena-bis[2,2'-(1,3-propanedithio)-bis(1,3,4-thiadiazole)]bis(2,4,6-trinitrophenolate)copper(II),
 Cu(C7H8N4S4)2(C6H2N3O7)2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              465
_journal_volume                  226
_journal_year                    2011
_chemical_formula_sum            'C26 H20 Cu N14 O14 S8'
_chemical_formula_weight         1072.58
_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                65.594(2)
_cell_angle_beta                 70.588(2)
_cell_angle_gamma                73.989(2)
_cell_formula_units_Z            1
_cell_length_a                   8.7088(12)
_cell_length_b                   11.4924(16)
_cell_length_c                   11.8448(17)
_cell_measurement_reflns_used    2865
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.51
_cell_volume                     1004.9(2)
_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      291(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7518
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.8273
_exptl_absorpt_correction_T_min  0.6940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             543
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0377
_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)+(0.0393P)²+0.9977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                3096
_reflns_number_total             3714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3576.cff
_cod_data_source_block           b
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' 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_original_sg_symbol_H-M      P-1
_cod_database_code               8103238
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 0.5000 1.0000 0.5000 0.02785(14) Uani 1 2 d S
S1 S -0.04129(10) 1.03231(9) 0.69528(8) 0.0526(3) Uani 1 1 d .
S2 S -0.00271(11) 0.82549(10) 0.94680(9) 0.0635(3) Uani 1 1 d .
S3 S 0.42660(11) 0.09154(7) 1.11444(7) 0.0433(2) Uani 1 1 d .
S4 S 0.30196(13) 0.37605(8) 1.04862(8) 0.0500(2) Uani 1 1 d .
O1 O 0.7934(3) 1.2120(2) 0.4934(3) 0.0682(8) Uani 1 1 d .
O2 O 0.9007(3) 1.3263(3) 0.2985(3) 0.0641(7) Uani 1 1 d .
O3 O 0.6029(3) 1.7648(2) 0.1651(2) 0.0554(7) Uani 1 1 d .
O4 O 0.3394(3) 1.7885(2) 0.1928(3) 0.0686(8) Uani 1 1 d .
O5 O 0.0668(3) 1.3871(3) 0.4626(3) 0.0612(7) Uani 1 1 d .
O6 O 0.1517(4) 1.3157(3) 0.6334(3) 0.0769(9) Uani 1 1 d .
O7 O 0.4712(3) 1.20417(19) 0.5154(2) 0.0415(5) Uani 1 1 d .
N1 N 0.2667(3) 0.9883(2) 0.6072(2) 0.0306(5) Uani 1 1 d .
N2 N 0.2387(3) 0.9011(2) 0.7319(2) 0.0375(6) Uani 1 1 d .
N3 N 0.4252(3) 0.0748(2) 1.3340(2) 0.0294(5) Uani 1 1 d .
N4 N 0.3697(3) 0.2052(2) 1.2744(2) 0.0333(5) Uani 1 1 d .
N5 N 0.7829(4) 1.3003(3) 0.3922(3) 0.0453(7) Uani 1 1 d .
N6 N 0.4710(4) 1.7226(2) 0.2141(2) 0.0438(7) Uani 1 1 d .
N7 N 0.1708(3) 1.3696(3) 0.5185(3) 0.0458(7) Uani 1 1 d .
C1 C 0.1342(4) 1.0607(3) 0.5755(3) 0.0382(7) Uani 1 1 d .
H1A H 0.1345 1.1229 0.4945 0.046 Uiso 1 1 calc R
C2 C 0.0833(4) 0.9152(3) 0.7893(3) 0.0401(7) Uani 1 1 d .
C3 C 0.1696(5) 0.6878(4) 0.9772(4) 0.0624(11) Uani 1 1 d .
H3A H 0.2023 0.6499 0.9115 0.075 Uiso 1 1 calc R
H3B H 0.2641 0.7176 0.9761 0.075 Uiso 1 1 calc R
C4 C 0.1107(5) 0.5919(4) 1.1030(4) 0.0625(10) Uani 1 1 d .
H4A H 0.0198 0.5601 1.1008 0.075 Uiso 1 1 calc R
H4B H 0.0690 0.6337 1.1661 0.075 Uiso 1 1 calc R
C5 C 0.4577(4) 0.0071(3) 1.2631(3) 0.0354(7) Uani 1 1 d .
H5 H 0.4955 -0.0816 1.2912 0.043 Uiso 1 1 calc R
C6 C 0.3646(4) 0.2269(3) 1.1580(3) 0.0334(6) Uani 1 1 d .
C7 C 0.2432(5) 0.4783(3) 1.1441(4) 0.0551(9) Uani 1 1 d .
H7A H 0.2033 0.4269 1.2334 0.066 Uiso 1 1 calc R
H7B H 0.3396 0.5104 1.1363 0.066 Uiso 1 1 calc R
C8 C 0.4750(4) 1.3221(3) 0.4542(3) 0.0316(6) Uani 1 1 d .
C9 C 0.6222(4) 1.3802(3) 0.3832(3) 0.0323(6) Uani 1 1 d .
C10 C 0.6201(4) 1.5085(3) 0.3068(3) 0.0333(6) Uani 1 1 d .
H10 H 0.7186 1.5406 0.2613 0.040 Uiso 1 1 calc R
C11 C 0.4713(4) 1.5894(3) 0.2980(3) 0.0333(6) Uani 1 1 d .
C12 C 0.3227(4) 1.5439(3) 0.3662(3) 0.0351(7) Uani 1 1 d .
H12 H 0.2226 1.5988 0.3597 0.042 Uiso 1 1 calc R
C13 C 0.3276(4) 1.4166(3) 0.4430(3) 0.0329(6) 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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Cu1 N1 180.000(1) . 2_676
N1 Cu1 N3 91.85(9) . 1_564
N1 Cu1 N3 88.15(9) 2_676 1_564
N1 Cu1 N3 88.15(9) . 2_667
N1 Cu1 N3 91.85(9) 2_676 2_667
N3 Cu1 N3 179.998(1) 1_564 2_667
N1 Cu1 O7 91.34(9) . 2_676
N1 Cu1 O7 88.66(9) 2_676 2_676
N3 Cu1 O7 85.54(8) 1_564 2_676
N3 Cu1 O7 94.46(8) 2_667 2_676
N1 Cu1 O7 88.66(9) . .
N1 Cu1 O7 91.34(9) 2_676 .
N3 Cu1 O7 94.46(8) 1_564 .
N3 Cu1 O7 85.54(8) 2_667 .
O7 Cu1 O7 180.0 2_676 .
C1 S1 C2 86.81(15) . .
C2 S2 C3 99.75(16) . .
C5 S3 C6 86.72(14) . .
C6 S4 C7 100.88(15) . .
C8 O7 Cu1 145.23(19) . .
C1 N1 N2 113.6(2) . .
C1 N1 Cu1 126.8(2) . .
N2 N1 Cu1 119.41(17) . .
C2 N2 N1 110.7(2) . .
C5 N3 N4 113.6(2) . .
C5 N3 Cu1 120.55(19) . 1_546
N4 N3 Cu1 124.52(17) . 1_546
C6 N4 N3 110.0(2) . .
O1 N5 O2 123.6(3) . .
O1 N5 C9 118.0(3) . .
O2 N5 C9 118.4(3) . .
O4 N6 O3 123.0(3) . .
O4 N6 C11 118.3(3) . .
O3 N6 C11 118.7(3) . .
O6 N7 O5 123.6(3) . .
O6 N7 C13 118.0(3) . .
O5 N7 C13 118.3(3) . .
N1 C1 S1 114.1(2) . .
N1 C1 H1A 122.9 . .
S1 C1 H1A 122.9 . .
N2 C2 S1 114.8(2) . .
N2 C2 S2 125.1(2) . .
S1 C2 S2 120.10(18) . .
C4 C3 S2 107.6(3) . .
C4 C3 H3A 110.2 . .
S2 C3 H3A 110.2 . .
C4 C3 H3B 110.2 . .
S2 C3 H3B 110.2 . .
H3A C3 H3B 108.5 . .
C3 C4 C7 113.1(3) . .
C3 C4 H4A 109.0 . .
C7 C4 H4A 109.0 . .
C3 C4 H4B 109.0 . .
C7 C4 H4B 109.0 . .
H4A C4 H4B 107.8 . .
N3 C5 S3 115.0(2) . .
N3 C5 H5 122.5 . .
S3 C5 H5 122.5 . .
N4 C6 S3 114.7(2) . .
N4 C6 S4 125.9(2) . .
S3 C6 S4 119.33(17) . .
C4 C7 S4 112.2(3) . .
C4 C7 H7A 109.2 . .
S4 C7 H7A 109.2 . .
C4 C7 H7B 109.2 . .
S4 C7 H7B 109.2 . .
H7A C7 H7B 107.9 . .
O7 C8 C13 122.4(3) . .
O7 C8 C9 125.7(3) . .
C13 C8 C9 111.8(2) . .
C10 C9 C8 123.6(3) . .
C10 C9 N5 117.2(3) . .
C8 C9 N5 119.2(3) . .
C9 C10 C11 119.6(3) . .
C9 C10 H10 120.2 . .
C11 C10 H10 120.2 . .
C10 C11 C12 121.2(3) . .
C10 C11 N6 119.0(3) . .
C12 C11 N6 119.7(3) . .
C13 C12 C11 118.2(3) . .
C13 C12 H12 120.9 . .
C11 C12 H12 120.9 . .
C12 C13 C8 125.3(3) . .
C12 C13 N7 118.2(3) . .
C8 C13 N7 116.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.013(2) .
Cu1 N1 2.013(2) 2_676
Cu1 N3 2.043(2) 1_564
Cu1 N3 2.043(2) 2_667
Cu1 O7 2.367(2) 2_676
Cu1 O7 2.367(2) .
S1 C1 1.705(3) .
S1 C2 1.728(3) .
S2 C2 1.736(3) .
S2 C3 1.861(4) .
S3 C5 1.696(3) .
S3 C6 1.730(3) .
S4 C6 1.741(3) .
S4 C7 1.817(4) .
O1 N5 1.221(4) .
O2 N5 1.230(4) .
O3 N6 1.234(4) .
O4 N6 1.227(4) .
O5 N7 1.219(4) .
O6 N7 1.214(4) .
O7 C8 1.250(3) .
N1 C1 1.290(4) .
N1 N2 1.385(3) .
N2 C2 1.295(4) .
N3 C5 1.286(4) .
N3 N4 1.389(3) .
N3 Cu1 2.043(2) 1_546
N4 C6 1.310(4) .
N5 C9 1.457(4) .
N6 C11 1.440(4) .
N7 C13 1.467(4) .
C1 H1A 0.9300 .
C3 C4 1.464(5) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C7 1.513(5) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5 0.9300 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C13 1.438(4) .
C8 C9 1.445(4) .
C9 C10 1.373(4) .
C10 C11 1.378(4) .
C10 H10 0.9300 .
C11 C12 1.389(4) .
C12 C13 1.365(4) .
C12 H12 0.9300 .
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
N1 Cu1 O7 C8 -120.4(4) .
N1 Cu1 O7 C8 59.6(4) 2_676
N3 Cu1 O7 C8 -28.6(4) 1_564
N3 Cu1 O7 C8 151.4(4) 2_667
O7 Cu1 O7 C8 150(100) 2_676
N1 Cu1 N1 C1 -16(100) 2_676
N3 Cu1 N1 C1 -28.2(3) 1_564
N3 Cu1 N1 C1 151.8(3) 2_667
O7 Cu1 N1 C1 -113.8(3) 2_676
O7 Cu1 N1 C1 66.2(3) .
N1 Cu1 N1 N2 169(100) 2_676
N3 Cu1 N1 N2 156.6(2) 1_564
N3 Cu1 N1 N2 -23.4(2) 2_667
O7 Cu1 N1 N2 71.1(2) 2_676
O7 Cu1 N1 N2 -108.9(2) .
C1 N1 N2 C2 -1.4(4) .
Cu1 N1 N2 C2 174.3(2) .
C5 N3 N4 C6 -0.1(3) .
Cu1 N3 N4 C6 166.51(19) 1_546
N2 N1 C1 S1 0.7(3) .
Cu1 N1 C1 S1 -174.67(14) .
C2 S1 C1 N1 0.1(3) .
N1 N2 C2 S1 1.6(3) .
N1 N2 C2 S2 -179.5(2) .
C1 S1 C2 N2 -1.0(3) .
C1 S1 C2 S2 -180.0(2) .
C3 S2 C2 N2 -16.6(4) .
C3 S2 C2 S1 162.2(2) .
C2 S2 C3 C4 -173.1(3) .
S2 C3 C4 C7 -175.9(3) .
N4 N3 C5 S3 0.3(3) .
Cu1 N3 C5 S3 -166.96(14) 1_546
C6 S3 C5 N3 -0.3(2) .
N3 N4 C6 S3 -0.1(3) .
N3 N4 C6 S4 179.8(2) .
C5 S3 C6 N4 0.2(2) .
C5 S3 C6 S4 -179.7(2) .
C7 S4 C6 N4 -2.4(3) .
C7 S4 C6 S3 177.5(2) .
C3 C4 C7 S4 -69.4(4) .
C6 S4 C7 C4 -151.7(3) .
Cu1 O7 C8 C13 101.5(4) .
Cu1 O7 C8 C9 -76.1(4) .
O7 C8 C9 C10 173.2(3) .
C13 C8 C9 C10 -4.6(4) .
O7 C8 C9 N5 -7.1(4) .
C13 C8 C9 N5 175.1(2) .
O1 N5 C9 C10 147.1(3) .
O2 N5 C9 C10 -32.0(4) .
O1 N5 C9 C8 -32.7(4) .
O2 N5 C9 C8 148.3(3) .
C8 C9 C10 C11 1.7(4) .
N5 C9 C10 C11 -178.0(3) .
C9 C10 C11 C12 0.8(4) .
C9 C10 C11 N6 -177.9(3) .
O4 N6 C11 C10 169.6(3) .
O3 N6 C11 C10 -9.1(4) .
O4 N6 C11 C12 -9.0(4) .
O3 N6 C11 C12 172.2(3) .
C10 C11 C12 C13 0.2(4) .
N6 C11 C12 C13 178.8(3) .
C11 C12 C13 C8 -3.8(4) .
C11 C12 C13 N7 177.9(3) .
O7 C8 C13 C12 -172.1(3) .
C9 C8 C13 C12 5.7(4) .
O7 C8 C13 N7 6.2(4) .
C9 C8 C13 N7 -176.0(2) .
O6 N7 C13 C12 -125.2(3) .
O5 N7 C13 C12 54.6(4) .
O6 N7 C13 C8 56.3(4) .
O5 N7 C13 C8 -123.8(3) .
