#------------------------------------------------------------------------------
#$Date: 2022-01-26 12:38:24 +0200 (Wed, 26 Jan 2022) $
#$Revision: 272245 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/61/1566130.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_1566130
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         'C28 H22 Au2 Cu2 N12 O4'
_chemical_formula_sum            'C28 H22 Au2 Cu2 N12 O4'
_chemical_formula_weight         1111.62
_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                105.9710(8)
_cell_angle_beta                 107.1760(8)
_cell_angle_gamma                102.4360(8)
_cell_formula_units_Z            1
_cell_length_a                   8.22600(10)
_cell_length_b                   10.13900(10)
_cell_length_c                   11.4550(2)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      37.32
_cell_measurement_theta_min      3.40
_cell_volume                     830.53(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      299(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15717
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.997
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.121
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.3118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.666
_refine_diff_density_min         -1.503
_refine_diff_density_rms         0.185
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3398
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0246P)²+0.1383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0471
_reflns_number_gt                3281
_reflns_number_total             3398
_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           C28H22Au2Cu2N12O4
_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               1566130
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
Au1 Au 0.71927(2) 0.22230(2) 0.14478(2) 0.03458(6) Uani 1 1 d . U . . .
Cu1 Cu 0.09749(5) 0.59660(4) 0.44748(3) 0.03423(9) Uani 1 1 d . U . . .
O1 O -0.1419(3) 0.4939(3) 0.4245(3) 0.0455(5) Uani 1 1 d D U . . .
N1 N 0.8435(5) 0.0977(5) 0.3658(4) 0.0622(9) Uani 1 1 d . U . . .
C1 C 0.7950(5) 0.1392(4) 0.2836(4) 0.0445(7) Uani 1 1 d . U . . .
H1 H -0.240(3) 0.495(5) 0.377(4) 0.09(2) Uiso 1 1 d D . . . .
O2 O 0.4996(3) 0.4831(3) 0.2388(3) 0.0549(6) Uani 1 1 d D . . . .
N2 N 0.3122(5) 0.0683(4) 0.0799(4) 0.0583(8) Uani 1 1 d . U . . .
C2 C 0.4608(5) 0.1267(4) 0.1063(3) 0.0416(7) Uani 1 1 d . U . . .
H2 H 0.395(3) 0.434(4) 0.223(5) 0.080(16) Uiso 1 1 d D . . . .
N3 N 0.6005(5) 0.3542(5) -0.0696(4) 0.0649(9) Uani 1 1 d . U . . .
C3 C 0.6466(5) 0.3079(4) 0.0079(4) 0.0441(7) Uani 1 1 d . U . . .
H3 H 0.490(6) 0.537(5) 0.196(5) 0.094(18) Uiso 1 1 d D . . . .
N4 N 1.1253(5) 0.3718(4) 0.2101(4) 0.0663(9) Uani 1 1 d . U . . .
C4 C 0.9773(5) 0.3172(4) 0.1833(4) 0.0455(7) Uani 1 1 d . U . . .
N5 N 0.3481(4) 0.6948(3) 0.4715(3) 0.0352(5) Uani 1 1 d . U . . .
C5 C 0.4994(5) 0.6918(4) 0.5543(3) 0.0458(7) Uani 1 1 d . U . . .
H5 H 0.4906 0.6371 0.6068 0.055 Uiso 1 1 calc R U . . .
N6 N 0.0429(4) 0.6906(3) 0.3166(3) 0.0367(5) Uani 1 1 d . U . . .
C6 C 0.6679(5) 0.7661(4) 0.5654(4) 0.0507(8) Uani 1 1 d . U . . .
H6 H 0.7705 0.7629 0.6252 0.061 Uiso 1 1 calc R U . . .
C7 C 0.6819(5) 0.8451(4) 0.4867(4) 0.0464(7) Uani 1 1 d . U . . .
H7 H 0.7941 0.8950 0.4914 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5272(4) 0.8490(4) 0.4007(3) 0.0407(7) Uani 1 1 d . U . . .
H8 H 0.5338 0.9023 0.3469 0.049 Uiso 1 1 calc R U . . .
C9 C 0.3612(4) 0.7727(3) 0.3947(3) 0.0314(5) Uani 1 1 d . U . . .
C10 C 0.1877(4) 0.7709(3) 0.3076(3) 0.0321(6) Uani 1 1 d . U . . .
C11 C 0.1716(5) 0.8466(4) 0.2230(3) 0.0422(7) Uani 1 1 d . U . . .
H11 H 0.2739 0.9032 0.2194 0.051 Uiso 1 1 calc R U . . .
C12 C 0.0035(5) 0.8376(4) 0.1445(4) 0.0506(8) Uani 1 1 d . U . . .
H12 H -0.0096 0.8873 0.0869 0.061 Uiso 1 1 calc R U . . .
C13 C -0.1439(5) 0.7538(5) 0.1529(4) 0.0592(10) Uani 1 1 d . U . . .
H13 H -0.2591 0.7455 0.1009 0.071 Uiso 1 1 calc R U . . .
C14 C -0.1196(5) 0.6819(5) 0.2394(4) 0.0546(9) Uani 1 1 d D U . . .
H14 H -0.2206 0.6249 0.2442 0.065 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
C4 Au1 C2 179.85(12) . .
C4 Au1 C3 90.39(15) . .
C2 Au1 C3 89.73(14) . .
C4 Au1 C1 88.98(15) . .
C2 Au1 C1 90.90(15) . .
C3 Au1 C1 179.17(13) . .
O1 Cu1 O1 77.85(11) . 2_566
O1 Cu1 N6 100.24(10) . .
O1 Cu1 N6 177.74(11) 2_566 .
O1 Cu1 N5 177.39(10) . .
O1 Cu1 N5 100.29(10) 2_566 .
N6 Cu1 N5 81.66(11) . .
O1 Cu1 Cu1 38.93(7) . 2_566
O1 Cu1 Cu1 38.92(7) 2_566 2_566
N6 Cu1 Cu1 139.16(8) . 2_566
N5 Cu1 Cu1 139.18(8) . 2_566
Cu1 O1 Cu1 102.15(11) . 2_566
N1 C1 Au1 177.0(4) . .
N2 C2 Au1 177.4(3) . .
N3 C3 Au1 177.9(4) . .
N4 C4 Au1 177.3(4) . .
C5 N5 C9 118.5(3) . .
C5 N5 Cu1 127.2(2) . .
C9 N5 Cu1 114.3(2) . .
N5 C5 C6 122.8(3) . .
C14 N6 C10 118.3(3) . .
C14 N6 Cu1 127.0(2) . .
C10 N6 Cu1 114.6(2) . .
C7 C6 C5 118.9(3) . .
C6 C7 C8 118.9(3) . .
C7 C8 C9 119.5(3) . .
N5 C9 C8 121.3(3) . .
N5 C9 C10 114.7(3) . .
C8 C9 C10 124.0(3) . .
N6 C10 C11 121.5(3) . .
N6 C10 C9 114.7(3) . .
C11 C10 C9 123.8(3) . .
C12 C11 C10 119.7(3) . .
C13 C12 C11 118.6(3) . .
C12 C13 C14 119.2(3) . .
N6 C14 C13 122.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C4 1.990(4) .
Au1 C2 1.994(4) .
Au1 C3 1.997(4) .
Au1 C1 2.001(4) .
Cu1 O1 1.921(2) .
Cu1 O1 1.922(2) 2_566
Cu1 N6 1.983(3) .
Cu1 N5 1.987(3) .
Cu1 Cu1 2.9901(7) 2_566
O1 Cu1 1.922(2) 2_566
N1 C1 1.136(5) .
N2 C2 1.144(5) .
N3 C3 1.122(5) .
N4 C4 1.131(5) .
N5 C5 1.336(4) .
N5 C9 1.346(4) .
C5 C6 1.378(5) .
N6 C14 1.336(4) .
N6 C10 1.340(4) .
C6 C7 1.373(5) .
C7 C8 1.377(5) .
C8 C9 1.389(4) .
C9 C10 1.473(5) .
C10 C11 1.386(4) .
C11 C12 1.377(5) .
C12 C13 1.368(6) .
C13 C14 1.376(5) .
