#------------------------------------------------------------------------------
#$Date: 2022-01-26 12:38:24 +0200 (Wed, 26 Jan 2022) $
#$Revision: 272245 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/61/1566129.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_1566129
loop_
_publ_author_name
'Savard, Didier'
'Storr, Tim'
'Leznoff, Daniel B.'
_publ_section_title
;
 Magnetostructural characterization of copper(II) hydroxide dimers and
 coordination polymers coordinated to apical isothiocyanate and
 cyanide-based counteranions
;
_journal_issue                   10
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              1021
_journal_page_last               1030
_journal_paper_doi               10.1139/cjc-2014-0186
_journal_volume                  92
_journal_year                    2014
_chemical_formula_moiety         'C22 H18 Cu2 N6 O3 S2'
_chemical_formula_sum            'C22 H18 Cu2 N6 O3 S2'
_chemical_formula_weight         605.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                75.686(4)
_cell_angle_beta                 83.677(4)
_cell_angle_gamma                73.445(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1569(9)
_cell_length_b                   9.6888(10)
_cell_length_c                   16.5639(16)
_cell_measurement_reflns_used    9583
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      71.65
_cell_measurement_theta_min      4.89
_cell_volume                     1214.7(2)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'USER DEFINED DATA RENDERING'
_computing_publication_material  'SHELXle (Hubschle et al. 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11949
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.647
_diffrn_reflns_theta_min         4.889
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.086
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.4206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.627
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.155
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4325
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0936P)²+1.7140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.1733
_reflns_number_gt                4002
_reflns_number_total             4325
_reflns_threshold_expression     I>2.0σ(I)
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            etd10625_DSavard_supp_003.cif
_cod_data_source_block           C22H18Cu2N6O3S2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_database_code               1566129
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.43370(8) 0.45662(7) 0.58539(3) 0.0374(2) Uani 1 1 d . U . . .
C1 C 0.1542(6) 0.2761(6) 0.5552(3) 0.0476(10) Uani 1 1 d . U . . .
N1 N 0.2336(6) 0.3513(5) 0.5620(3) 0.0591(11) Uani 1 1 d . U . . .
O1 O 0.6100(4) 0.3735(4) 0.50923(18) 0.0445(7) Uani 1 1 d . U . . .
H1 H 0.5971 0.2950 0.5044 0.28(8) Uiso 1 1 calc DR . . . .
S1 S 0.0397(2) 0.1654(2) 0.54787(11) 0.0766(5) Uani 1 1 d . U . . .
H2 H 0.693(7) 0.369(7) 0.994(4) 0.044(19) Uiso 1 1 d . . . . .
Cu2 Cu 0.55752(7) 0.59302(6) 0.92514(3) 0.0329(2) Uani 1 1 d . U . . .
C2 C 0.8380(5) 0.7350(5) 0.9822(2) 0.0403(9) Uani 1 1 d . U . . .
N2 N 0.7516(6) 0.6661(6) 0.9718(3) 0.0608(11) Uani 1 1 d . U . . .
O2 O 0.6164(5) 0.3890(3) 0.98459(18) 0.0377(7) Uani 1 1 d . U . . .
S2 S 0.96031(16) 0.83294(15) 0.99642(9) 0.0552(3) Uani 1 1 d . U . . .
N3 N 0.2886(5) 0.5629(4) 0.6696(2) 0.0388(7) Uani 1 1 d . U . . .
C3 C 0.1735(6) 0.6933(6) 0.6510(3) 0.0541(12) Uani 1 1 d . U . . .
H3 H 0.1600 0.7428 0.5954 0.065 Uiso 1 1 calc R U . . .
O3 O 0.6120(8) 0.0757(6) 0.5111(4) 0.1038(18) Uani 1 1 d D . . . .
C9 C 0.4938(7) 0.2643(6) 0.8411(3) 0.0513(11) Uani 1 1 d . U . . .
H9 H 0.4390 0.2928 0.8890 0.062 Uiso 1 1 calc R U . . .
C8 C 0.4449(6) 0.3491(5) 0.7634(2) 0.0390(9) Uani 1 1 d . U . . .
C7 C 0.3102(5) 0.4896(5) 0.7503(2) 0.0377(8) Uani 1 1 d . U . . .
N6 N 0.6828(4) 0.5612(4) 0.8153(2) 0.0354(7) Uani 1 1 d . U . . .
C6 C 0.2115(6) 0.5495(6) 0.8135(3) 0.0500(11) Uani 1 1 d . U . . .
H6 H 0.2257 0.4987 0.8689 0.060 Uiso 1 1 calc R U . . .
N5 N 0.4482(4) 0.7855(4) 0.8500(2) 0.0361(7) Uani 1 1 d . U . . .
C5 C 0.0928(7) 0.6841(7) 0.7937(3) 0.0633(14) Uani 1 1 d . U . . .
H5 H 0.0260 0.7252 0.8355 0.076 Uiso 1 1 calc R U . . .
N4 N 0.5224(5) 0.3114(4) 0.6925(2) 0.0421(8) Uani 1 1 d . U . . .
C4 C 0.0735(7) 0.7574(6) 0.7117(4) 0.0648(14) Uani 1 1 d . U . . .
H4 H -0.0058 0.8489 0.6972 0.078 Uiso 1 1 calc R U . . .
C10 C 0.6254(8) 0.1365(6) 0.8468(3) 0.0666(14) Uani 1 1 d . U . . .
H10 H 0.6603 0.0771 0.8986 0.080 Uiso 1 1 calc R U . . .
C11 C 0.7040(8) 0.0983(7) 0.7747(4) 0.0712(16) Uani 1 1 d . U . . .
H11 H 0.7940 0.0131 0.7772 0.085 Uiso 1 1 calc R U . . .
C12 C 0.6484(7) 0.1872(6) 0.6987(3) 0.0581(12) Uani 1 1 d . U . . .
H12 H 0.7005 0.1596 0.6502 0.070 Uiso 1 1 calc R U . . .
C13 C 0.3314(6) 0.8976(5) 0.8745(3) 0.0457(10) Uani 1 1 d . U . . .
H13 H 0.3019 0.8887 0.9310 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2534(7) 1.0254(6) 0.8193(3) 0.0587(13) Uani 1 1 d . U . . .
H14 H 0.1714 1.1009 0.8379 0.070 Uiso 1 1 calc R U . . .
C15 C 0.2996(8) 1.0387(6) 0.7362(3) 0.0671(15) Uani 1 1 d . U . . .
H15 H 0.2494 1.1242 0.6976 0.080 Uiso 1 1 calc R U . . .
C16 C 0.4207(7) 0.9249(6) 0.7100(3) 0.0567(12) Uani 1 1 d . U . . .
H16 H 0.4530 0.9335 0.6537 0.068 Uiso 1 1 calc R U . . .
C17 C 0.4939(6) 0.7980(5) 0.7677(2) 0.0398(9) Uani 1 1 d . U . . .
C18 C 0.6274(6) 0.6703(5) 0.7482(2) 0.0394(9) Uani 1 1 d . U . . .
C19 C 0.6942(7) 0.6596(6) 0.6682(3) 0.0544(12) Uani 1 1 d . U . . .
H19 H 0.6527 0.7347 0.6223 0.065 Uiso 1 1 calc R U . . .
C20 C 0.8221(7) 0.5367(7) 0.6581(3) 0.0630(14) Uani 1 1 d . U . . .
H20 H 0.8685 0.5279 0.6052 0.076 Uiso 1 1 calc R U . . .
C21 C 0.8810(7) 0.4270(6) 0.7268(3) 0.0582(12) Uani 1 1 d . U . . .
H21 H 0.9686 0.3437 0.7209 0.070 Uiso 1 1 calc R U . . .
C22 C 0.8089(6) 0.4415(5) 0.8045(3) 0.0465(10) Uani 1 1 d . U . . .
H22 H 0.8483 0.3666 0.8508 0.056 Uiso 1 1 calc R U . . .
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
O1 Cu1 O1 82.48(15) . 2_666
O1 Cu1 N3 167.61(15) . .
O1 Cu1 N3 95.99(14) 2_666 .
O1 Cu1 N4 97.92(14) . .
O1 Cu1 N4 163.66(15) 2_666 .
N3 Cu1 N4 80.10(14) . .
O1 Cu1 N1 96.79(16) . .
O1 Cu1 N1 98.05(15) 2_666 .
N3 Cu1 N1 95.60(16) . .
N4 Cu1 N1 98.12(16) . .
O1 Cu1 Cu1 41.42(10) . 2_666
O1 Cu1 Cu1 41.05(9) 2_666 2_666
N3 Cu1 Cu1 135.78(11) . 2_666
N4 Cu1 Cu1 137.03(11) . 2_666
N1 Cu1 Cu1 99.89(11) . 2_666
N1 C1 S1 178.5(4) . .
C1 N1 Cu1 168.1(5) . .
Cu1 O1 Cu1 97.52(15) . 2_666
O2 Cu2 O2 82.23(15) . 2_667
O2 Cu2 N5 163.69(15) . .
O2 Cu2 N5 95.71(14) 2_667 .
O2 Cu2 N6 97.05(13) . .
O2 Cu2 N6 162.84(15) 2_667 .
N5 Cu2 N6 80.14(13) . .
O2 Cu2 N2 99.10(18) . .
O2 Cu2 N2 99.99(16) 2_667 .
N5 Cu2 N2 97.20(17) . .
N6 Cu2 N2 97.06(15) . .
O2 Cu2 Cu2 41.42(9) . 2_667
O2 Cu2 Cu2 40.81(9) 2_667 2_667
N5 Cu2 Cu2 134.39(10) . 2_667
N6 Cu2 Cu2 135.97(10) . 2_667
N2 Cu2 Cu2 102.72(12) . 2_667
N2 C2 S2 179.7(5) . .
C2 N2 Cu2 163.5(4) . .
Cu2 O2 Cu2 97.77(15) . 2_667
C3 N3 C7 119.8(4) . .
C3 N3 Cu1 124.9(3) . .
C7 N3 Cu1 115.3(3) . .
N3 C3 C4 122.0(5) . .
C8 C9 C10 118.9(5) . .
N4 C8 C9 122.1(4) . .
N4 C8 C7 114.6(4) . .
C9 C8 C7 123.3(4) . .
N3 C7 C6 120.2(4) . .
N3 C7 C8 114.9(3) . .
C6 C7 C8 124.9(4) . .
C18 N6 C22 118.9(4) . .
C18 N6 Cu2 115.0(3) . .
C22 N6 Cu2 126.1(3) . .
C5 C6 C7 119.6(5) . .
C13 N5 C17 119.2(4) . .
C13 N5 Cu2 125.0(3) . .
C17 N5 Cu2 115.7(3) . .
C4 C5 C6 119.4(4) . .
C12 N4 C8 118.6(4) . .
C12 N4 Cu1 126.4(3) . .
C8 N4 Cu1 115.0(3) . .
C5 C4 C3 119.0(5) . .
C11 C10 C9 119.0(5) . .
C10 C11 C12 119.4(5) . .
N4 C12 C11 122.1(5) . .
N5 C13 C14 122.6(4) . .
C15 C14 C13 118.3(5) . .
C14 C15 C16 119.8(5) . .
C15 C16 C17 119.7(4) . .
N5 C17 C16 120.3(4) . .
N5 C17 C18 114.6(4) . .
C16 C17 C18 125.0(4) . .
N6 C18 C19 121.3(4) . .
N6 C18 C17 114.3(3) . .
C19 C18 C17 124.4(4) . .
C20 C19 C18 119.1(4) . .
C21 C20 C19 119.5(4) . .
C20 C21 C22 119.2(5) . .
N6 C22 C21 121.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.937(3) .
Cu1 O1 1.951(3) 2_666
Cu1 N3 2.015(3) .
Cu1 N4 2.030(4) .
Cu1 N1 2.267(4) .
Cu1 Cu1 2.9235(11) 2_666
C1 N1 1.135(6) .
C1 S1 1.642(5) .
O1 Cu1 1.951(3) 2_666
Cu2 O2 1.925(3) .
Cu2 O2 1.949(3) 2_667
Cu2 N5 1.993(3) .
Cu2 N6 2.035(3) .
Cu2 N2 2.187(4) .
Cu2 Cu2 2.9190(10) 2_667
C2 N2 1.151(6) .
C2 S2 1.629(4) .
O2 Cu2 1.949(3) 2_667
N3 C3 1.330(6) .
N3 C7 1.354(5) .
C3 C4 1.378(7) .
C9 C8 1.377(6) .
C9 C10 1.379(8) .
C8 N4 1.352(5) .
C8 C7 1.470(6) .
C7 C6 1.388(6) .
N6 C18 1.347(5) .
N6 C22 1.347(6) .
C6 C5 1.373(8) .
N5 C13 1.339(6) .
N5 C17 1.358(5) .
C5 C4 1.372(8) .
N4 C12 1.331(6) .
C10 C11 1.375(8) .
C11 C12 1.378(8) .
C13 C14 1.376(7) .
C14 C15 1.371(8) .
C15 C16 1.379(8) .
C16 C17 1.382(6) .
C17 C18 1.474(6) .
C18 C19 1.392(6) .
C19 C20 1.374(8) .
C20 C21 1.374(8) .
C21 C22 1.377(7) .
