#------------------------------------------------------------------------------
#$Date: 2022-01-26 12:38:24 +0200 (Wed, 26 Jan 2022) $
#$Revision: 272245 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/61/1566131.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_1566131
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 H18 Au2 Cu2 N12 O2'
_chemical_formula_sum            'C28 H18 Au2 Cu2 N12 O2'
_chemical_formula_weight         1075.56
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.248(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.291(2)
_cell_length_b                   7.8710(7)
_cell_length_c                   20.6325(18)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.18
_cell_measurement_theta_min      3.18
_cell_volume                     3188.9(5)
_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  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.907
_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  0.049
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            36888
_diffrn_reflns_theta_full        27.583
_diffrn_reflns_theta_max         35.363
_diffrn_reflns_theta_min         2.241
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.536
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_correction_T_min  0.3725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.32
_refine_diff_density_min         -0.93
_refine_ls_goodness_of_fit_ref   1.0177
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         4085
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.0006898
_refine_ls_shift/su_mean         0.0000209
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.320 0.385 0.267 0.128 0.336E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0595
_refine_ls_wR_factor_gt          0.0283
_refine_ls_wR_factor_ref         0.0273
_reflns_limit_h_max              31
_reflns_limit_h_min              -35
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                4275
_reflns_number_total             6548
_reflns_threshold_expression     I>2.0σ(I)
_oxford_refine_ls_r_factor_ref   0.0301
_oxford_reflns_number_all        6548
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            etd10625_DSavard_supp_003.cif
_cod_data_source_block           C28H18Au2Cu2N12O2
_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_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               1566131
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Au1 Au 0.5000 0.82560(3) 0.7500 0.0379 1.0000 Uani S . . . . .
Au2 Au 0.5000 1.0000 0.5000 0.0393 1.0000 Uani S . . . . .
Cu1 Cu 0.07082(2) 0.98935(6) 0.51550(3) 0.0398 1.0000 Uani . . . . . .
N1 N 0.5666(3) 0.5357(6) 0.7029(3) 0.0711 1.0000 Uani . . . . . .
N2 N 0.4233(4) 1.1081(7) 0.7868(4) 0.1010 1.0000 Uani . . . . . .
N3 N 0.6308(2) 0.7953(6) 0.6060(3) 0.0705 1.0000 Uani . . . . . .
N4 N 0.4133(2) 0.8555(7) 0.5710(2) 0.0688 1.0000 Uani . . . . . .
N5 N 0.13000(16) 1.0512(5) 0.47073(18) 0.0427 1.0000 Uani . . . . . .
N6 N 0.15705(15) 0.8891(4) 0.59115(18) 0.0417 1.0000 Uani . . . . . .
C1 C 0.5448(2) 0.6427(6) 0.7214(2) 0.0480 1.0000 Uani . . . . . .
C2 C 0.4515(3) 1.0054(6) 0.7746(3) 0.0588 1.0000 Uani . . . . . .
C3 C 0.5831(2) 0.8714(6) 0.5699(2) 0.0506 1.0000 Uani . . . . . .
C4 C 0.4458(2) 0.9052(6) 0.5461(2) 0.0504 1.0000 Uani . . . . . .
C5 C 0.1103(2) 1.1287(7) 0.4063(3) 0.0559 1.0000 Uani . . . . . .
C6 C 0.1533(2) 1.1532(7) 0.3762(3) 0.0629 1.0000 Uani . . . . . .
C7 C 0.2194(3) 1.0962(8) 0.4149(3) 0.0673 1.0000 Uani . . . . . .
C8 C 0.2406(2) 1.0180(7) 0.4821(3) 0.0598 1.0000 Uani . . . . . .
C9 C 0.19461(19) 0.9963(5) 0.5085(2) 0.0447 1.0000 Uani . . . . . .
C10 C 0.21094(18) 0.9136(6) 0.5793(2) 0.0443 1.0000 Uani . . . . . .
C11 C 0.2757(2) 0.8664(8) 0.6316(3) 0.0682 1.0000 Uani . . . . . .
C12 C 0.2844(2) 0.7913(9) 0.6955(3) 0.0809 1.0000 Uani . . . . . .
C13 C 0.2292(2) 0.7623(7) 0.7063(3) 0.0649 1.0000 Uani . . . . . .
C14 C 0.1659(2) 0.8129(6) 0.6526(3) 0.0529 1.0000 Uani . . . . . .
O1 O -0.01234(12) 1.0977(4) 0.44694(15) 0.0481 1.0000 Uani . . . . . .
H11 H -0.0233 1.0719 0.4032 0.069(5) 1.0000 Uiso R . . . . .
H51 H 0.0648 1.1681 0.3802 0.064(5) 1.0000 Uiso R . . . . .
H61 H 0.1386 1.2063 0.3313 0.072(5) 1.0000 Uiso R . . . . .
H71 H 0.2491 1.1110 0.3953 0.078(5) 1.0000 Uiso R . . . . .
H81 H 0.2852 0.9785 0.5094 0.067(5) 1.0000 Uiso R . . . . .
H111 H 0.3126 0.8851 0.6228 0.077(5) 1.0000 Uiso R . . . . .
H121 H 0.3274 0.7604 0.7315 0.091(5) 1.0000 Uiso R . . . . .
H131 H 0.2344 0.7098 0.7492 0.073(5) 1.0000 Uiso R . . . . .
H141 H 0.1276 0.7925 0.6588 0.058(5) 1.0000 Uiso R . . . . .
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 6_656 Au1 . C2 6_656 177.5(2) yes
C1 6_656 Au1 . C1 . 87.5(2) yes
C2 6_656 Au1 . C1 . 91.70(18) yes
C1 6_656 Au1 . C2 . 91.70(18) yes
C2 6_656 Au1 . C2 . 89.2(3) yes
C1 . Au1 . C2 . 177.5(2) yes
C4 2_676 Au2 . C3 2_676 91.73(18) yes
C4 2_676 Au2 . C3 . 88.27(18) yes
C3 2_676 Au2 . C3 . 179.994 yes
C4 2_676 Au2 . C4 . 179.994 yes
C3 2_676 Au2 . C4 . 88.27(18) yes
C3 . Au2 . C4 . 91.73(18) yes
Cu1 2_576 Cu1 . O1 2_576 40.63(8) yes
Cu1 2_576 Cu1 . N5 . 140.26(10) yes
O1 2_576 Cu1 . N5 . 172.88(14) yes
Cu1 2_576 Cu1 . N6 . 138.01(10) yes
O1 2_576 Cu1 . N6 . 97.49(12) yes
N5 . Cu1 . N6 . 81.62(13) yes
Cu1 2_576 Cu1 . C9 . 165.59(9) yes
O1 2_576 Cu1 . C9 . 152.51(12) yes
N5 . Cu1 . C9 . 25.60(13) yes
N6 . Cu1 . C9 . 56.03(13) yes
Cu1 2_576 Cu1 . C10 . 163.77(9) yes
O1 2_576 Cu1 . C10 . 123.16(12) yes
N5 . Cu1 . C10 . 55.87(13) yes
N6 . Cu1 . C10 . 25.78(12) yes
C9 . Cu1 . C10 . 30.32(12) yes
Cu1 2_576 Cu1 . O1 . 40.92(8) yes
O1 2_576 Cu1 . O1 . 81.56(13) yes
N5 . Cu1 . O1 . 99.79(13) yes
N6 . Cu1 . O1 . 176.14(14) yes
C9 . Cu1 . O1 . 125.37(12) yes
C10 . Cu1 . O1 . 155.25(12) yes
Cu1 . N5 . C5 . 126.5(3) yes
Cu1 . N5 . C9 . 114.5(3) yes
C5 . N5 . C9 . 118.9(4) yes
Cu1 . N6 . C10 . 114.6(3) yes
Cu1 . N6 . C14 . 125.6(3) yes
C10 . N6 . C14 . 119.6(3) yes
Au1 . C1 . N1 . 176.2(4) yes
Au1 . C2 . N2 . 178.3(5) yes
Au2 . C3 . N3 . 175.8(4) yes
Au2 . C4 . N4 . 177.6(4) yes
N5 . C5 . C6 . 122.7(4) yes
N5 . C5 . H51 . 118.4 no
C6 . C5 . H51 . 118.9 no
C5 . C6 . C7 . 118.2(5) yes
C5 . C6 . H61 . 121.3 no
C7 . C6 . H61 . 120.5 no
C6 . C7 . C8 . 119.6(4) yes
C6 . C7 . H71 . 119.4 no
C8 . C7 . H71 . 121.0 no
C7 . C8 . C9 . 119.1(4) yes
C7 . C8 . H81 . 121.0 no
C9 . C8 . H81 . 120.0 no
C8 . C9 . N5 . 121.5(4) yes
C8 . C9 . Cu1 . 161.1(3) yes
N5 . C9 . Cu1 . 39.93(18) yes
C8 . C9 . C10 . 124.2(4) yes
N5 . C9 . C10 . 114.2(3) yes
Cu1 . C9 . C10 . 74.4(2) yes
C9 . C10 . N6 . 114.7(3) yes
C9 . C10 . Cu1 . 75.2(2) yes
N6 . C10 . Cu1 . 39.63(18) yes
C9 . C10 . C11 . 124.6(4) yes
N6 . C10 . C11 . 120.7(4) yes
Cu1 . C10 . C11 . 159.6(3) yes
C10 . C11 . C12 . 119.2(4) yes
C10 . C11 . H111 . 119.7 no
C12 . C11 . H111 . 121.1 no
C11 . C12 . C13 . 119.9(4) yes
C11 . C12 . H121 . 120.5 no
C13 . C12 . H121 . 119.6 no
C12 . C13 . C14 . 118.5(5) yes
C12 . C13 . H131 . 120.7 no
C14 . C13 . H131 . 120.8 no
C13 . C14 . N6 . 122.1(4) yes
C13 . C14 . H141 . 119.6 no
N6 . C14 . H141 . 118.4 no
Cu1 2_576 O1 . Cu1 . 98.44(13) yes
Cu1 2_576 O1 . H11 . 115.9 no
Cu1 . O1 . H11 . 111.9 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 . C1 6_656 1.994(4) yes
Au1 . C2 6_656 1.987(5) yes
Au1 . C1 . 1.994(4) yes
Au1 . C2 . 1.987(5) yes
Au2 . C4 2_676 2.002(4) yes
Au2 . C3 2_676 2.001(5) yes
Au2 . C3 . 2.001(5) yes
Au2 . C4 . 2.002(4) yes
Cu1 . Cu1 2_576 2.9145(9) yes
Cu1 . O1 2_576 1.930(3) yes
Cu1 . N5 . 1.996(3) yes
Cu1 . N6 . 1.978(3) yes
Cu1 . C9 . 2.830(4) yes
Cu1 . C10 . 2.820(4) yes
Cu1 . O1 . 1.919(3) yes
N1 . C1 . 1.125(6) yes
N2 . C2 . 1.123(6) yes
N3 . C3 . 1.139(6) yes
N4 . C4 . 1.138(5) yes
N5 . C5 . 1.335(6) yes
N5 . C9 . 1.344(5) yes
N6 . C10 . 1.349(5) yes
N6 . C14 . 1.330(5) yes
C5 . C6 . 1.382(6) yes
C5 . H51 . 0.946 no
C6 . C7 . 1.376(7) yes
C6 . H61 . 0.923 no
C7 . C8 . 1.380(7) yes
C7 . H71 . 0.934 no
C8 . C9 . 1.381(6) yes
C8 . H81 . 0.934 no
C9 . C10 . 1.477(6) yes
C10 . C11 . 1.383(6) yes
C11 . C12 . 1.372(8) yes
C11 . H111 . 0.934 no
C12 . C13 . 1.371(7) yes
C12 . H121 . 0.924 no
C13 . C14 . 1.378(6) yes
C13 . H131 . 0.932 no
C14 . H141 . 0.936 no
O1 . H11 . 0.841 no
