#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/94/7219432.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_7219432
loop_
_publ_author_name
'Singh, Namita'
'Vishnoi, Pratap'
'Anantharaman, Ganapathi'
_publ_section_title
;
 Coordination polymers based on copper carboxylates and angular
 2,5-bis(imidazol-1-yl)thiophene (thim2) ligand: sequential structural
 transformations
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2153
_journal_paper_doi               10.1039/C4CE02428A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C24 H18 Cu N4 O4 S'
_chemical_formula_sum            'C24 H18 Cu N4 O4 S'
_chemical_formula_weight         522.02
_chemical_name_common            'coordination polymer'
_chemical_name_systematic
; 
 ? 
;
_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
_audit_update_record
;
2014-09-10 deposited with the CCDC.
2015-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                94.242(5)
_cell_angle_beta                 104.517(5)
_cell_angle_gamma                98.603(5)
_cell_formula_units_Z            2
_cell_length_a                   9.927(5)
_cell_length_b                   9.945(5)
_cell_length_c                   11.752(5)
_cell_measurement_reflns_used    1630
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.81
_cell_measurement_theta_min      2.41
_cell_volume                     1103.0(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'diamond 3.2 d'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6702
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_T_max  0.9459
_exptl_absorpt_correction_T_min  0.9254
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.197
_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     307
_refine_ls_number_reflns         4670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0574
_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)+(0.0921P)²+5.2011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1978
_reflns_number_gt                3583
_reflns_number_total             4670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02428a2.cif
_cod_data_source_block           8janam
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7219431--7219434.cif.
;
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219432
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 0.83240(7) 0.09200(6) 0.88905(5) 0.0182(2) Uani 1 1 d .
S1 S 0.32796(14) -0.35710(12) 0.91012(12) 0.0198(3) Uani 1 1 d .
O1 O 1.0044(4) 0.0375(4) 1.1466(3) 0.0236(8) Uani 1 1 d .
O2 O 0.7927(4) 0.0717(4) 1.0424(3) 0.0218(8) Uani 1 1 d .
O3 O 0.8100(4) 0.1435(3) 0.7267(3) 0.0211(8) Uani 1 1 d .
O4 O 0.6929(4) 0.3039(4) 0.7768(3) 0.0236(8) Uani 1 1 d .
N1 N 0.6905(5) -0.0799(4) 0.8254(4) 0.0194(9) Uani 1 1 d .
N2 N 0.5408(5) -0.2704(4) 0.8077(4) 0.0209(9) Uani 1 1 d .
N3 N 0.9845(5) 0.2562(4) 0.9510(4) 0.0179(9) Uani 1 1 d .
N4 N 1.1690(5) 0.4065(4) 0.9497(4) 0.0190(9) Uani 1 1 d .
C1 C 0.6213(5) -0.1607(5) 0.8822(5) 0.0180(10) Uani 1 1 d .
H1 H 0.6266 -0.1453 0.9624 0.022 Uiso 1 1 calc R
C2 C 0.6551(6) -0.1395(5) 0.7100(5) 0.0240(12) Uani 1 1 d .
H2 H 0.6900 -0.1046 0.6498 0.029 Uiso 1 1 calc R
C3 C 0.5618(7) -0.2565(6) 0.6978(5) 0.0271(13) Uani 1 1 d .
H3 H 0.5202 -0.3159 0.6288 0.033 Uiso 1 1 calc R
C4 C 0.4564(5) -0.3824(5) 0.8387(5) 0.0185(10) Uani 1 1 d .
C5 C 0.4614(6) -0.5157(5) 0.8109(4) 0.0195(10) Uani 1 1 d .
H5 H 0.5235 -0.5463 0.7715 0.023 Uiso 1 1 calc R
C6 C 0.3585(5) -0.6032(5) 0.8501(4) 0.0185(10) Uani 1 1 d .
H6 H 0.3451 -0.6983 0.8383 0.022 Uiso 1 1 calc R
C7 C 0.2833(5) -0.5338(5) 0.9057(4) 0.0184(10) Uani 1 1 d .
C8 C 1.0681(6) 0.3042(5) 0.8865(4) 0.0192(11) Uani 1 1 d .
H8 H 1.0584 0.2717 0.8081 0.023 Uiso 1 1 calc R
C9 C 1.1485(6) 0.4248(5) 1.0608(5) 0.0213(11) Uani 1 1 d .
H9 H 1.2019 0.4892 1.1234 0.026 Uiso 1 1 calc R
C10 C 1.0356(6) 0.3309(5) 1.0612(5) 0.0194(10) Uani 1 1 d .
H10 H 0.9982 0.3186 1.1255 0.023 Uiso 1 1 calc R
C11 C 0.7537(6) 0.2521(5) 0.7084(5) 0.0206(11) Uani 1 1 d .
C12 C 0.7733(6) 0.3205(5) 0.6023(5) 0.0213(11) Uani 1 1 d .
C13 C 0.7458(7) 0.4523(6) 0.5909(5) 0.0321(13) Uani 1 1 d .
H13 H 0.7117 0.4962 0.6477 0.039 Uiso 1 1 calc R
C14 C 0.7677(7) 0.5190(6) 0.4979(6) 0.0346(14) Uani 1 1 d .
H14 H 0.7484 0.6073 0.4917 0.041 Uiso 1 1 calc R
C15 C 0.8192(7) 0.4544(7) 0.4118(5) 0.0356(15) Uani 1 1 d .
H15 H 0.8361 0.4999 0.3490 0.043 Uiso 1 1 calc R
C16 C 0.8448(7) 0.3217(7) 0.4210(5) 0.0320(14) Uani 1 1 d .
H16 H 0.8776 0.2774 0.3636 0.038 Uiso 1 1 calc R
C17 C 0.8216(6) 0.2551(6) 0.5153(5) 0.0274(12) Uani 1 1 d .
H17 H 0.8384 0.1660 0.5207 0.033 Uiso 1 1 calc R
C18 C 0.8773(6) 0.0360(5) 1.1315(5) 0.0195(10) Uani 1 1 d .
C19 C 0.8075(6) -0.0125(5) 1.2262(5) 0.0203(11) Uani 1 1 d .
C20 C 0.8884(6) -0.0594(5) 1.3254(5) 0.0238(11) Uani 1 1 d .
H20 H 0.9852 -0.0542 1.3366 0.029 Uiso 1 1 calc R
C21 C 0.8222(6) -0.1145(6) 1.4082(5) 0.0264(12) Uani 1 1 d .
H21 H 0.8754 -0.1446 1.4753 0.032 Uiso 1 1 calc R
C22 C 0.6787(6) -0.1238(6) 1.3899(5) 0.0268(12) Uani 1 1 d .
H22 H 0.6349 -0.1634 1.4436 0.032 Uiso 1 1 calc R
C23 C 0.5979(6) -0.0748(6) 1.2921(5) 0.0249(12) Uani 1 1 d .
H23 H 0.5012 -0.0792 1.2815 0.030 Uiso 1 1 calc R
C24 C 0.6632(6) -0.0197(5) 1.2110(5) 0.0207(11) Uani 1 1 d .
H24 H 0.6098 0.0131 1.1455 0.025 Uiso 1 1 calc R
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
O2 Cu1 O3 158.95(16) . .
O2 Cu1 N3 94.20(16) . .
O3 Cu1 N3 89.79(16) . .
O2 Cu1 N1 87.27(16) . .
O3 Cu1 N1 90.16(16) . .
N3 Cu1 N1 175.99(18) . .
O2 Cu1 O1 113.01(15) . 2_757
O3 Cu1 O1 87.52(14) . 2_757
N3 Cu1 O1 91.04(16) . 2_757
N1 Cu1 O1 84.96(16) . 2_757
C4 S1 C7 89.0(2) . .
C18 O1 Cu1 143.1(3) . 2_757
C18 O2 Cu1 124.6(3) . .
C11 O3 Cu1 114.1(3) . .
C1 N1 C2 106.7(4) . .
C1 N1 Cu1 128.8(4) . .
C2 N1 Cu1 124.4(3) . .
C1 N2 C3 107.3(4) . .
C1 N2 C4 126.4(4) . .
C3 N2 C4 126.1(4) . .
C8 N3 C10 106.3(4) . .
C8 N3 Cu1 121.2(3) . .
C10 N3 Cu1 132.1(3) . .
C8 N4 C9 107.6(4) . .
C8 N4 C7 122.1(4) . 1_665
C9 N4 C7 129.9(4) . 1_665
N1 C1 N2 110.4(5) . .
N1 C1 H1 124.8 . .
N2 C1 H1 124.8 . .
C3 C2 N1 109.4(5) . .
C3 C2 H2 125.3 . .
N1 C2 H2 125.3 . .
C2 C3 N2 106.2(5) . .
C2 C3 H3 126.9 . .
N2 C3 H3 126.9 . .
C5 C4 N2 124.8(5) . .
C5 C4 S1 114.0(4) . .
N2 C4 S1 121.1(4) . .
C4 C5 C6 110.9(5) . .
C4 C5 H5 124.5 . .
C6 C5 H5 124.5 . .
C7 C6 C5 112.9(5) . .
C7 C6 H6 123.6 . .
C5 C6 H6 123.6 . .
C6 C7 N4 125.5(5) . 1_445
C6 C7 S1 113.2(4) . .
N4 C7 S1 121.2(4) 1_445 .
N3 C8 N4 110.6(4) . .
N3 C8 H8 124.7 . .
N4 C8 H8 124.7 . .
C10 C9 N4 106.4(5) . .
C10 C9 H9 126.8 . .
N4 C9 H9 126.8 . .
C9 C10 N3 109.1(5) . .
C9 C10 H10 125.4 . .
N3 C10 H10 125.4 . .
O4 C11 O3 123.2(5) . .
O4 C11 C12 120.3(5) . .
O3 C11 C12 116.4(5) . .
C13 C12 C17 118.7(5) . .
C13 C12 C11 120.0(5) . .
C17 C12 C11 121.3(5) . .
C14 C13 C12 121.4(6) . .
C14 C13 H13 119.3 . .
C12 C13 H13 119.3 . .
C13 C14 C15 119.9(6) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C16 C15 C14 119.3(6) . .
C16 C15 H15 120.4 . .
C14 C15 H15 120.4 . .
C17 C16 C15 120.2(6) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C16 C17 C12 120.5(5) . .
C16 C17 H17 119.8 . .
C12 C17 H17 119.8 . .
O1 C18 O2 126.9(5) . .
O1 C18 C19 119.1(5) . .
O2 C18 C19 114.0(5) . .
C24 C19 C20 119.8(5) . .
C24 C19 C18 120.9(5) . .
C20 C19 C18 119.1(5) . .
C19 C20 C21 119.3(5) . .
C19 C20 H20 120.3 . .
C21 C20 H20 120.3 . .
C22 C21 C20 119.9(5) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C21 C22 C23 120.9(5) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
C24 C23 C22 119.1(5) . .
C24 C23 H23 120.4 . .
C22 C23 H23 120.4 . .
C23 C24 C19 120.9(5) . .
C23 C24 H24 119.6 . .
C19 C24 H24 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.957(4) .
Cu1 O3 1.979(4) .
Cu1 N3 2.003(4) .
Cu1 N1 2.007(4) .
Cu1 O1 2.311(4) 2_757
S1 C4 1.731(5) .
S1 C7 1.740(5) .
O1 C18 1.227(6) .
O1 Cu1 2.311(4) 2_757
O2 C18 1.278(6) .
O3 C11 1.297(6) .
O4 C11 1.245(6) .
N1 C1 1.307(6) .
N1 C2 1.376(7) .
N2 C1 1.357(6) .
N2 C3 1.373(7) .
N2 C4 1.417(6) .
N3 C8 1.320(6) .
N3 C10 1.379(7) .
N4 C8 1.342(6) .
N4 C9 1.375(7) .
N4 C7 1.430(6) 1_665
C1 H1 0.9300 .
C2 C3 1.348(7) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C5 1.353(7) .
C5 C6 1.430(7) .
C5 H5 0.9300 .
C6 C7 1.338(7) .
C6 H6 0.9300 .
C7 N4 1.430(6) 1_445
C8 H8 0.9300 .
C9 C10 1.348(7) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.505(7) .
C12 C13 1.388(8) .
C12 C17 1.392(8) .
C13 C14 1.366(8) .
C13 H13 0.9300 .
C14 C15 1.400(9) .
C14 H14 0.9300 .
C15 C16 1.387(9) .
C15 H15 0.9300 .
C16 C17 1.382(8) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.523(7) .
C19 C24 1.389(8) .
C19 C20 1.394(8) .
C20 C21 1.404(8) .
C20 H20 0.9300 .
C21 C22 1.374(8) .
C21 H21 0.9300 .
C22 C23 1.393(8) .
C22 H22 0.9300 .
C23 C24 1.382(7) .
C23 H23 0.9300 .
C24 H24 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
_geom_torsion_site_symmetry_4
O3 Cu1 O2 C18 -168.8(4) . .
N3 Cu1 O2 C18 -68.4(4) . .
N1 Cu1 O2 C18 107.9(4) . .
O1 Cu1 O2 C18 24.6(4) 2_757 .
O2 Cu1 O3 C11 31.0(6) . .
N3 Cu1 O3 C11 -70.2(4) . .
N1 Cu1 O3 C11 113.8(4) . .
O1 Cu1 O3 C11 -161.2(4) 2_757 .
O2 Cu1 N1 C1 -4.4(5) . .
O3 Cu1 N1 C1 -163.5(5) . .
N3 Cu1 N1 C1 107(2) . .
O1 Cu1 N1 C1 109.0(5) 2_757 .
O2 Cu1 N1 C2 -179.8(5) . .
O3 Cu1 N1 C2 21.1(5) . .
N3 Cu1 N1 C2 -68(3) . .
O1 Cu1 N1 C2 -66.4(4) 2_757 .
O2 Cu1 N3 C8 169.2(4) . .
O3 Cu1 N3 C8 -31.5(4) . .
N1 Cu1 N3 C8 58(3) . .
O1 Cu1 N3 C8 56.0(4) 2_757 .
O2 Cu1 N3 C10 -3.1(5) . .
O3 Cu1 N3 C10 156.2(5) . .
N1 Cu1 N3 C10 -115(2) . .
O1 Cu1 N3 C10 -116.3(5) 2_757 .
C2 N1 C1 N2 -0.6(6) . .
Cu1 N1 C1 N2 -176.7(3) . .
C3 N2 C1 N1 0.1(6) . .
C4 N2 C1 N1 177.0(5) . .
C1 N1 C2 C3 0.9(7) . .
Cu1 N1 C2 C3 177.2(4) . .
N1 C2 C3 N2 -0.8(7) . .
C1 N2 C3 C2 0.4(6) . .
C4 N2 C3 C2 -176.5(5) . .
C1 N2 C4 C5 -128.3(6) . .
C3 N2 C4 C5 48.0(8) . .
C1 N2 C4 S1 55.5(7) . .
C3 N2 C4 S1 -128.2(5) . .
C7 S1 C4 C5 1.7(4) . .
C7 S1 C4 N2 178.2(4) . .
N2 C4 C5 C6 -177.3(5) . .
S1 C4 C5 C6 -0.9(6) . .
C4 C5 C6 C7 -0.7(7) . .
C5 C6 C7 N4 177.0(5) . 1_445
C5 C6 C7 S1 2.0(6) . .
C4 S1 C7 C6 -2.1(4) . .
C4 S1 C7 N4 -177.3(4) . 1_445
C10 N3 C8 N4 -0.5(6) . .
Cu1 N3 C8 N4 -174.6(3) . .
C9 N4 C8 N3 -0.1(6) . .
C7 N4 C8 N3 172.6(5) 1_665 .
C8 N4 C9 C10 0.7(6) . .
C7 N4 C9 C10 -171.3(5) 1_665 .
N4 C9 C10 N3 -1.0(6) . .
C8 N3 C10 C9 1.0(6) . .
Cu1 N3 C10 C9 174.1(4) . .
Cu1 O3 C11 O4 -13.9(6) . .
Cu1 O3 C11 C12 162.2(3) . .
O4 C11 C12 C13 11.0(8) . .
O3 C11 C12 C13 -165.3(5) . .
O4 C11 C12 C17 -170.4(5) . .
O3 C11 C12 C17 13.4(8) . .
C17 C12 C13 C14 -1.2(9) . .
C11 C12 C13 C14 177.5(6) . .
C12 C13 C14 C15 -0.1(10) . .
C13 C14 C15 C16 1.3(10) . .
C14 C15 C16 C17 -1.0(9) . .
C15 C16 C17 C12 -0.4(9) . .
C13 C12 C17 C16 1.5(8) . .
C11 C12 C17 C16 -177.2(5) . .
Cu1 O1 C18 O2 -88.6(7) 2_757 .
Cu1 O1 C18 C19 91.6(7) 2_757 .
Cu1 O2 C18 O1 17.1(7) . .
Cu1 O2 C18 C19 -163.0(3) . .
O1 C18 C19 C24 -178.1(5) . .
O2 C18 C19 C24 2.1(7) . .
O1 C18 C19 C20 -2.7(7) . .
O2 C18 C19 C20 177.4(4) . .
C24 C19 C20 C21 0.6(8) . .
C18 C19 C20 C21 -174.9(5) . .
C19 C20 C21 C22 1.1(8) . .
C20 C21 C22 C23 -2.3(8) . .
C21 C22 C23 C24 1.8(8) . .
C22 C23 C24 C19 -0.1(8) . .
C20 C19 C24 C23 -1.0(8) . .
C18 C19 C24 C23 174.3(5) . .
