#------------------------------------------------------------------------------
#$Date: 2022-09-15 13:59:16 +0200 (Thu 15 de Sep de 2022) $
#$Revision: 277875 $
#$URL: svn://www.crystallography.net/cod/cif/8/00/00/8000033.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_8000033
loop_
_publ_author_name
'Takumi Konno'
'Masafumi Usami'
'Atsushi Toyota'
'Masakazu Hirotsu'
'Tatsuya Kawamoto'
_publ_section_title
;
 Sulfur-bridged Linkage of [Ni(thiolato)2(amine)2]-type Complexes with
 Linear Gold(I) Ions Assisted by Aurophilic Interaction
;
_journal_issue                   8
_journal_name_full               'Chemistry Letters'
_journal_page_first              1146
_journal_paper_doi               10.1246/cl.2005.1146
_journal_volume                  34
_journal_year                    2005
_chemical_formula_moiety         'C8 H24 Au2 Cl2 N4 O8 Ni2 S4 '
_chemical_formula_sum            'C8 H24 Au2 Cl2 N4 Ni2 O8 S4'
_chemical_formula_weight         1014.78
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.45(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.578(2)
_cell_length_b                   9.806(2)
_cell_length_c                   9.623(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      12.6
_cell_volume                     1184.7(3)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7058
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        -1.14
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.574
_exptl_absorpt_correction_T_max  0.150
_exptl_absorpt_correction_T_min  0.056
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             952.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.96
_refine_diff_density_min         -2.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.787
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2722
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                0
_reflns_number_total             2722
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C8 H24 Au2 Cl2 N4 O8 Ni2 S4 '
_cod_database_code               8000033
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
Au(1) Au 0.95567(2) 0.08330(3) 0.61407(2) 0.0340(1) Uani 1.00 1 d
Ni(1) Ni 0.78701(5) 0.02729(8) 0.32729(7) 0.0251(2) Uani 1.00 1 d
Cl(1) Cl 0.5985(1) -0.0792(2) 0.8305(2) 0.0406(4) Uani 1.00 1 d
S(1) S 0.8373(1) 0.1965(2) 0.4638(2) 0.0331(3) Uani 1.00 1 d
S(2) S 0.9374(1) 0.0325(2) 0.2252(2) 0.0357(3) Uani 1.00 1 d
O(1) O 0.6197(8) -0.1016(7) 0.6885(7) 0.077(2) Uani 1.00 1 d
O(2) O 0.6742(6) 0.0092(8) 0.8996(9) 0.087(2) Uani 1.00 1 d
O(3) O 0.6033(7) -0.2087(7) 0.8998(7) 0.075(2) Uani 1.00 1 d
O(4) O 0.4943(7) -0.025(1) 0.8371(8) 0.115(4) Uani 1.00 1 d
N(1) N 0.6518(4) 0.0281(6) 0.4134(5) 0.032(1) Uani 1.00 1 d
N(2) N 0.7389(5) -0.1167(6) 0.2014(6) 0.038(1) Uani 1.00 1 d
C(1) C 0.7174(5) 0.2108(7) 0.5642(7) 0.040(1) Uani 1.00 1 d
C(2) C 0.6249(5) 0.1640(7) 0.4723(7) 0.040(1) Uani 1.00 1 d
C(3) C 0.9058(6) -0.0915(8) 0.0882(7) 0.047(2) Uani 1.00 1 d
C(4) C 0.8255(6) -0.1916(8) 0.1397(7) 0.046(2) Uani 1.00 1 d
H(1) H 0.7247 0.1543 0.6474 0.0479 Uiso 1.00 1 c
H(2) H 0.7074 0.3028 0.5952 0.0479 Uiso 1.00 1 c
H(3) H 0.6128 0.2283 0.3987 0.0495 Uiso 1.00 1 c
H(4) H 0.5629 0.1572 0.5232 0.0495 Uiso 1.00 1 c
H(5) H 0.8758 -0.0457 0.0064 0.0561 Uiso 1.00 1 c
H(6) H 0.9686 -0.1378 0.0639 0.0561 Uiso 1.00 1 c
H(7) H 0.8599 -0.2504 0.2075 0.0552 Uiso 1.00 1 c
H(8) H 0.7972 -0.2467 0.0637 0.0552 Uiso 1.00 1 c
H(9) H 0.5971 0.0029 0.3446 0.0381 Uiso 1.00 1 c
H(10) H 0.6541 -0.0381 0.4859 0.0381 Uiso 1.00 1 c
H(11) H 0.6975 -0.1790 0.2514 0.0459 Uiso 1.00 1 c
H(12) H 0.6948 -0.0768 0.1281 0.0459 Uiso 1.00 1 c
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Au Au -2.013 8.802
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.339 1.112
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_3
S(1) Ni(1) S(2) 91.46(6) yes .
S(1) Ni(1) N(1) 88.3(2) yes .
S(1) Ni(1) N(2) 177.4(2) yes .
S(2) Ni(1) N(1) 177.9(2) yes .
S(2) Ni(1) N(2) 89.0(2) yes .
N(1) Ni(1) N(2) 91.2(2) yes .
O(1) Cl(1) O(2) 112.6(5) yes .
O(1) Cl(1) O(3) 107.7(4) yes .
O(1) Cl(1) O(4) 109.1(5) yes .
O(2) Cl(1) O(3) 108.3(5) yes .
O(2) Cl(1) O(4) 110.2(6) yes .
O(3) Cl(1) O(4) 108.9(6) yes .
C(1) S(1) Au(1) 103.1(2) yes .
C(1) S(1) Ni(1) 99.0(2) yes .
Au(1) S(1) Ni(1) 99.47(6) yes .
C(3) S(2) Ni(1) 98.8(3) yes .
C(2) N(1) H(9) 108.8(5) no .
C(2) N(1) H(10) 109.1(5) no .
C(2) N(1) Ni(1) 113.0(4) yes .
H(9) N(1) H(10) 108.6(5) no .
H(9) N(1) Ni(1) 108.4(4) no .
H(10) N(1) Ni(1) 108.9(4) no .
C(4) N(2) H(11) 109.0(6) no .
C(4) N(2) H(12) 108.6(6) no .
C(4) N(2) Ni(1) 114.0(5) yes .
H(11) N(2) H(12) 109.0(6) no .
H(11) N(2) Ni(1) 108.2(4) no .
H(12) N(2) Ni(1) 108.1(4) no .
C(2) C(1) H(1) 110.1(6) no .
C(2) C(1) H(2) 111.2(6) no .
C(2) C(1) S(1) 107.4(5) yes .
H(1) C(1) H(2) 106.6(6) no .
H(1) C(1) S(1) 110.4(5) no .
H(2) C(1) S(1) 111.2(5) no .
H(3) C(2) H(4) 109.3(7) no .
H(3) C(2) N(1) 109.8(6) no .
H(3) C(2) C(1) 108.7(6) no .
H(4) C(2) N(1) 110.2(6) no .
H(4) C(2) C(1) 110.6(6) no .
N(1) C(2) C(1) 108.2(5) yes .
C(4) C(3) H(5) 109.5(7) no .
C(4) C(3) H(6) 110.6(7) no .
C(4) C(3) S(2) 108.5(5) yes .
H(5) C(3) H(6) 108.1(7) no .
H(5) C(3) S(2) 109.8(6) no .
H(6) C(3) S(2) 110.4(6) no .
H(7) C(4) H(8) 108.2(8) no .
H(7) C(4) N(2) 110.1(6) no .
H(7) C(4) C(3) 109.3(7) no .
H(8) C(4) N(2) 109.8(6) no .
H(8) C(4) C(3) 109.9(7) no .
N(2) C(4) C(3) 109.5(6) yes .
S(1) Au(1) S(2) 175.47(6) yes 75603
Ni(1) S(2) Au(1) 100.02(7) yes 75603
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Au(1) S(1) 2.298(2) yes
Ni(1) S(1) 2.186(2) yes
Ni(1) S(2) 2.183(2) yes
Ni(1) N(1) 1.936(5) yes
Ni(1) N(2) 1.934(6) yes
Cl(1) O(1) 1.424(7) yes
Cl(1) O(2) 1.422(8) yes
Cl(1) O(3) 1.434(7) yes
Cl(1) O(4) 1.420(9) yes
S(1) C(1) 1.845(7) yes
S(2) C(3) 1.819(8) yes
N(1) C(2) 1.495(9) yes
N(1) H(9) 0.959(5) no
N(1) H(10) 0.952(5) no
N(2) C(4) 1.47(1) yes
N(2) H(11) 0.952(6) no
N(2) H(12) 0.954(6) no
C(1) C(2) 1.491(9) yes
C(1) H(1) 0.974(7) no
C(1) H(2) 0.961(7) no
C(2) H(3) 0.954(7) no
C(2) H(4) 0.949(7) no
C(3) C(4) 1.51(1) yes
C(3) H(5) 0.963(7) no
C(3) H(6) 0.953(8) no
C(4) H(7) 0.955(7) no
C(4) H(8) 0.960(7) no
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_publ_flag
S(2) Ni(1) S(1) Au(1) -74.98(5) yes
S(2) Ni(1) S(1) C(1) -179(509) yes
N(1) Ni(1) S(1) Au(1) 107.10(6) yes
N(1) Ni(1) S(1) C(1) 2.1(2) yes
S(1) Ni(1) S(2) C(3) -173.4(3) yes
N(2) Ni(1) S(2) C(3) 4.1(3) yes
S(1) Ni(1) N(1) C(2) 25.8(4) yes
S(1) Ni(1) N(1) H(9) 146.4(4) no
S(1) Ni(1) N(1) H(10) -95.6(4) no
N(2) Ni(1) N(1) C(2) -151.7(4) yes
N(2) Ni(1) N(1) H(9) -31.1(4) no
N(2) Ni(1) N(1) H(10) 86.9(4) no
S(2) Ni(1) N(2) C(4) 22.1(5) yes
S(2) Ni(1) N(2) H(11) 143.4(4) no
S(2) Ni(1) N(2) H(12) -98.7(5) no
N(1) Ni(1) N(2) C(4) -160.0(5) yes
N(1) Ni(1) N(2) H(11) -38.7(4) no
N(1) Ni(1) N(2) H(12) 79.2(5) no
Au(1) S(1) C(1) C(2) -131.0(4) yes
Au(1) S(1) C(1) H(1) -11.0(6) no
Au(1) S(1) C(1) H(2) 107.1(5) no
Ni(1) S(1) C(1) C(2) -29.0(5) yes
Ni(1) S(1) C(1) H(1) 91.0(5) no
Ni(1) S(1) C(1) H(2) -150.9(5) no
Ni(1) S(2) C(3) C(4) -28.4(5) yes
Ni(1) S(2) C(3) H(5) 91.2(6) no
Ni(1) S(2) C(3) H(6) -149.7(6) no
Ni(1) N(1) C(2) C(1) -51.8(6) yes
Ni(1) N(1) C(2) H(3) 66.8(7) no
Ni(1) N(1) C(2) H(4) -172.8(5) no
H(9) N(1) C(2) C(1) -172.2(6) no
H(9) N(1) C(2) H(3) -53.7(8) no
H(9) N(1) C(2) H(4) 66.7(8) no
H(10) N(1) C(2) C(1) 69.5(7) no
H(10) N(1) C(2) H(3) -172.0(6) no
H(10) N(1) C(2) H(4) -51.6(8) no
Ni(1) N(2) C(4) C(3) -46.4(7) yes
Ni(1) N(2) C(4) H(7) 73.8(8) no
Ni(1) N(2) C(4) H(8) -167.1(5) no
H(11) N(2) C(4) C(3) -167.3(7) no
H(11) N(2) C(4) H(7) -47.1(9) no
H(11) N(2) C(4) H(8) 72.0(9) no
H(12) N(2) C(4) C(3) 74.1(8) no
H(12) N(2) C(4) H(7) -165.7(7) no
H(12) N(2) C(4) H(8) -46.6(9) no
S(1) C(1) C(2) N(1) 51.0(7) yes
S(1) C(1) C(2) H(3) -68.3(7) no
S(1) C(1) C(2) H(4) 171.8(6) no
H(1) C(1) C(2) N(1) -69.3(9) no
H(1) C(1) C(2) H(3) 171.5(8) no
H(1) C(1) C(2) H(4) 51(1) no
H(2) C(1) C(2) N(1) 172.8(7) no
H(2) C(1) C(2) H(3) 53(1) no
H(2) C(1) C(2) H(4) -66(1) no
S(2) C(3) C(4) N(2) 48.0(7) yes
S(2) C(3) C(4) H(7) -72.6(8) no
S(2) C(3) C(4) H(8) 168.7(6) no
H(5) C(3) C(4) N(2) -71.8(9) no
H(5) C(3) C(4) H(7) 167.5(9) no
H(5) C(3) C(4) H(8) 48(1) no
H(6) C(3) C(4) N(2) 169.2(7) no
H(6) C(3) C(4) H(7) 48(1) no
H(6) C(3) C(4) H(8) -70(1) no
