#------------------------------------------------------------------------------
#$Date: 2020-08-12 04:17:20 +0300 (Wed, 12 Aug 2020) $
#$Revision: 255243 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/10/7241021.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_7241021
loop_
_publ_author_name
'Bechu, Damien'
'Petre, Alexandru Mihai'
'Hosseini, Mir Wais'
'Baudron, Stéphane'
_publ_section_title
;
 Heterometallic coordination polymers based on homo- and heteroleptic
 Au(III) dithiolene complexes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01090A
_journal_year                    2020
_chemical_formula_sum            'C52 H32 Au2 Co N8 S10'
_chemical_formula_weight         1542.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           10
_space_group_name_Hall           '-P 2y'
_space_group_name_H-M_alt        'P 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-07-20 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.342(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.6303(5)
_cell_length_b                   12.2272(6)
_cell_length_c                   17.1845(8)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.39
_cell_volume                     2011.12(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1547
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            140168
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.358
_diffrn_reflns_theta_min         2.048
_exptl_absorpt_coefficient_mu    4.132
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             745
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         4.643
_refine_diff_density_min         -3.499
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         6191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0782
_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)+(0.0414P)²+33.2876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1918
_refine_ls_wR_factor_ref         0.1999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5268
_reflns_number_total             6191
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01090a2.cif
_cod_data_source_block           CP6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 2/m'
_cod_database_code               7241021
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.733
_shelx_estimated_absorpt_t_max   0.820
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'-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
C1 C 0.6563(8) 0.4447(8) 0.2233(5) 0.0376(18) Uani 1 1 d . . . . .
C2 C 0.7066(9) 0.2855(9) 0.3406(5) 0.043(2) Uani 1 1 d . . . . .
C3 C 0.7912(9) 0.2139(10) 0.3841(6) 0.054(3) Uani 1 1 d . . . . .
H3 H 0.889087 0.214352 0.380970 0.065 Uiso 1 1 calc R U . . .
C4 C 0.7338(9) 0.1404(10) 0.4330(6) 0.052(3) Uani 1 1 d . . . . .
H4 H 0.795269 0.094861 0.465719 0.063 Uiso 1 1 calc R U . . .
C5 C 0.5153(8) 0.2044(9) 0.3942(5) 0.042(2) Uani 1 1 d . . . . .
H5 H 0.417398 0.202298 0.396981 0.050 Uiso 1 1 calc R U . . .
C6 C 0.5647(9) 0.2826(9) 0.3472(5) 0.042(2) Uani 1 1 d . . . . .
H6 H 0.503014 0.333692 0.319847 0.051 Uiso 1 1 calc R U . . .
C7 C 0.2925(15) 0.2839(12) 0.0221(7) 0.072(4) Uani 1 1 d . . . . .
H7 H 0.359323 0.245757 0.056746 0.086 Uiso 1 1 calc R U . . .
C8 C 0.2001(16) 0.2243(15) -0.0287(9) 0.088(5) Uani 1 1 d . . . . .
H8 H 0.205009 0.146792 -0.026286 0.106 Uiso 1 1 calc R U . . .
C9 C 0.1050(14) 0.2694(13) -0.0807(8) 0.077(4) Uani 1 1 d . . . . .
H9 H 0.044143 0.226616 -0.115759 0.093 Uiso 1 1 calc R U . . .
C10 C 0.0998(11) 0.3819(10) -0.0809(5) 0.051(3) Uani 1 1 d . . . . .
C11 C 0.1919(10) 0.4439(10) -0.0296(5) 0.053(3) Uani 1 1 d . . . . .
C12 C -0.0002(10) 0.4440(12) -0.1344(6) 0.067(4) Uani 1 1 d . . . . .
H12 H -0.066078 0.405853 -0.169632 0.081 Uiso 1 1 calc R U . . .
C13 C 0.2913(9) 0.3897(8) 0.0242(5) 0.046(2) Uani 0.5 1 d . . P . .
C14 C 0.2095(13) 0.000000 0.3955(8) 0.044(3) Uani 1 2 d S T P . .
Au1 Au 0.41425(5) 0.500000 0.08964(3) 0.04061(16) Uani 1 2 d S T P . .
Co1 Co 0.500000 0.000000 0.500000 0.0295(4) Uani 1 4 d S T P . .
N1 N 0.5945(6) 0.1304(6) 0.4366(4) 0.0331(14) Uani 1 1 d . . . . .
N2 N 0.2913(9) 0.3897(8) 0.0242(5) 0.046(2) Uani 0.5 1 d . . P . .
N3 N 0.3248(10) 0.000000 0.4175(6) 0.039(2) Uani 1 2 d S T P . .
S1 S 0.5451(3) 0.3677(2) 0.15822(15) 0.0492(6) Uani 1 1 d . . . . .
S2 S 0.7905(2) 0.3713(3) 0.27857(16) 0.0536(7) Uani 1 1 d . . . . .
S3 S 0.0427(4) 0.000000 0.3659(4) 0.0909(19) Uani 1 2 d S T P . .
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
C1 C1 S1 122.8(3) 4_565 . ?
C1 C1 S2 120.6(3) 4_565 . ?
S1 C1 S2 115.7(6) . . ?
C3 C2 C6 118.3(8) . . ?
C3 C2 S2 115.5(7) . . ?
C6 C2 S2 126.2(7) . . ?
C2 C3 C4 119.7(8) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
N1 C4 C3 123.3(9) . . ?
N1 C4 H4 118.4 . . ?
C3 C4 H4 118.3 . . ?
N1 C5 C6 125.2(7) . . ?
N1 C5 H5 117.4 . . ?
C6 C5 H5 117.4 . . ?
C5 C6 C2 118.5(8) . . ?
C5 C6 H6 120.8 . . ?
C2 C6 H6 120.8 . . ?
C13 C7 C8 122.5(14) . . ?
C13 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C9 C8 C7 123.6(17) . . ?
C9 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
C8 C9 C10 116.1(13) . . ?
C8 C9 H9 122.0 . . ?
C10 C9 H9 122.0 . . ?
C9 C10 C11 121.2(11) . . ?
C9 C10 C12 122.7(11) . . ?
C11 C10 C12 116.1(11) . . ?
C11 C11 C10 122.7(7) 4_565 . ?
C11 C11 C13 117.8(6) 4_565 . ?
C10 C11 C13 119.4(11) . . ?
C12 C12 C10 121.2(7) 4_565 . ?
C12 C12 H12 119.4 4_565 . ?
C10 C12 H12 119.4 . . ?
C7 C13 C11 117.1(10) . . ?
C7 C13 Au1 131.9(9) . . ?
C11 C13 Au1 111.0(8) . . ?
N3 C14 S3 178.6(14) . . ?
C13 Au1 C13 82.4(6) 4_565 . ?
C13 Au1 S1 176.4(3) 4_565 . ?
C13 Au1 S1 94.0(3) . . ?
C13 Au1 S1 94.0(3) 4_565 4_565 ?
C13 Au1 S1 176.4(3) . 4_565 ?
S1 Au1 S1 89.67(14) . 4_565 ?
N3 Co1 N3 180.0 3_656 . ?
N3 Co1 N1 89.4(3) 3_656 . ?
N3 Co1 N1 90.6(3) . . ?
N3 Co1 N1 89.4(3) 3_656 4 ?
N3 Co1 N1 90.6(3) . 4 ?
N1 Co1 N1 93.7(4) . 4 ?
N3 Co1 N1 90.6(3) 3_656 2_656 ?
N3 Co1 N1 89.4(3) . 2_656 ?
N1 Co1 N1 86.3(4) . 2_656 ?
N1 Co1 N1 180.0(3) 4 2_656 ?
N3 Co1 N1 90.6(3) 3_656 3_656 ?
N3 Co1 N1 89.4(3) . 3_656 ?
N1 Co1 N1 180.0 . 3_656 ?
N1 Co1 N1 86.3(4) 4 3_656 ?
N1 Co1 N1 93.7(4) 2_656 3_656 ?
C5 N1 C4 114.8(8) . . ?
C5 N1 Co1 121.3(5) . . ?
C4 N1 Co1 123.9(6) . . ?
C14 N3 Co1 156.8(11) . . ?
C1 S1 Au1 102.3(3) . . ?
C2 S2 C1 105.8(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C1 1.352(19) 4_565 ?
C1 S1 1.738(9) . ?
C1 S2 1.763(9) . ?
C2 C3 1.362(14) . ?
C2 C6 1.384(11) . ?
C2 S2 1.754(9) . ?
C3 C4 1.386(14) . ?
C3 H3 0.9500 . ?
C4 N1 1.356(10) . ?
C4 H4 0.9500 . ?
C5 N1 1.345(11) . ?
C5 C6 1.370(13) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C13 1.293(17) . ?
C7 C8 1.383(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.33(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.401(14) . ?
C10 C12 1.467(15) . ?
C11 C11 1.37(3) 4_565 ?
C11 C13 1.420(14) . ?
C12 C12 1.37(3) 4_565 ?
C12 H12 0.9500 . ?
C13 Au1 2.048(9) . ?
C14 N3 1.133(16) . ?
C14 S3 1.631(13) . ?
Au1 S1 2.295(3) . ?
Au1 S1 2.295(3) 4_565 ?
Co1 N3 2.080(10) 3_656 ?
Co1 N3 2.080(10) . ?
Co1 N1 2.185(7) . ?
Co1 N1 2.185(7) 4 ?
Co1 N1 2.185(7) 2_656 ?
Co1 N1 2.185(7) 3_656 ?
