#------------------------------------------------------------------------------
#$Date: 2020-08-12 04:17:20 +0300 (Wed, 12 Aug 2020) $
#$Revision: 255243 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/10/7241024.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_7241024
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            'C25 H16 Au N3 S4'
_chemical_formula_weight         683.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-20 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.850(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.0312(9)
_cell_length_b                   10.1352(9)
_cell_length_c                   26.7022(15)
_cell_measurement_reflns_used    9564
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      2.35
_cell_volume                     4554.3(5)
_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 1.000
_diffrn_measured_fraction_theta_max 0.995
_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  0.0591
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            80529
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.189
_diffrn_reflns_theta_min         2.346
_exptl_absorpt_coefficient_mu    6.848
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2639
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.585
_refine_diff_density_min         -1.537
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0293
_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)+(0.0316P)²+13.9392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6041
_reflns_number_total             6714
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01090a2.cif
_cod_data_source_block           complex1
_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      'C 2/c'
_cod_database_code               7241024
_shelx_shelxl_version_number     2014/7
_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   0.684
_shelx_estimated_absorpt_t_max   0.684
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_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 0.40488(19) 0.1827(3) 0.13431(13) 0.0242(7) Uani 1 1 d . . . . .
C2 C 0.36078(18) 0.2776(3) 0.15134(12) 0.0226(6) Uani 1 1 d . . . . .
C3 C 0.51364(19) -0.0076(3) 0.17387(12) 0.0247(7) Uani 1 1 d . . . . .
C4 C 0.45055(19) -0.0882(4) 0.18187(12) 0.0263(7) Uani 1 1 d . . . . .
H04 H 0.3985 -0.0532 0.1806 0.032 Uiso 1 1 calc R U . . .
C5 C 0.4657(2) -0.2205(4) 0.19170(13) 0.0301(7) Uani 1 1 d . . . . .
H05 H 0.4223 -0.2751 0.1968 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5971(2) -0.1961(4) 0.18822(14) 0.0320(8) Uani 1 1 d . . . . .
H06 H 0.6488 -0.2332 0.1910 0.038 Uiso 1 1 calc R U . . .
C7 C 0.58921(19) -0.0639(4) 0.17798(13) 0.0281(7) Uani 1 1 d . . . . .
H07 H 0.6341 -0.0117 0.1738 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3450(2) 0.3497(3) 0.24889(13) 0.0231(7) Uani 1 1 d . . . . .
C9 C 0.3449(2) 0.4433(4) 0.28686(13) 0.0322(8) Uani 1 1 d . . . . .
H9 H 0.3740 0.5231 0.2862 0.039 Uiso 1 1 calc R U . . .
C10 C 0.3015(2) 0.4181(4) 0.32562(14) 0.0389(9) Uani 1 1 d . . . . .
H10 H 0.3013 0.4835 0.3511 0.047 Uiso 1 1 calc R U . . .
C11 C 0.2630(2) 0.2172(4) 0.29363(14) 0.0353(8) Uani 1 1 d . . . . .
H11 H 0.2355 0.1365 0.2961 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3037(2) 0.2327(3) 0.25292(13) 0.0272(7) Uani 1 1 d . . . . .
H12 H 0.3034 0.1650 0.2283 0.033 Uiso 1 1 calc R U . . .
C13 C 0.12623(16) 0.2148(3) 0.03392(11) 0.0149(5) Uani 1 1 d . . . . .
C14 C 0.0839(2) 0.3128(4) 0.05096(14) 0.0276(7) Uani 1 1 d . . . . .
H14 H 0.1075 0.3660 0.0785 0.033 Uiso 1 1 calc R U . . .
C15 C 0.0054(2) 0.3369(4) 0.02846(16) 0.0355(9) Uani 1 1 d . . . . .
H15 H -0.0240 0.4056 0.0411 0.043 Uiso 1 1 calc R U . . .
C16 C -0.0294(2) 0.2623(4) -0.01160(15) 0.0348(8) Uani 1 1 d . . . . .
H16 H -0.0826 0.2798 -0.0266 0.042 Uiso 1 1 calc R U . . .
C17 C 0.0131(2) 0.1604(3) -0.03052(14) 0.0267(7) Uani 1 1 d . . . . .
C18 C 0.09181(19) 0.1378(3) -0.00664(12) 0.0209(6) Uani 1 1 d . . . . .
C19 C -0.0171(2) 0.0775(4) -0.07268(13) 0.0311(8) Uani 1 1 d . . . . .
H19 H -0.0702 0.0899 -0.0891 0.037 Uiso 1 1 calc R U . . .
C20 C 0.0279(2) -0.0178(4) -0.08960(13) 0.0293(7) Uani 1 1 d . . . . .
H20 H 0.0059 -0.0703 -0.1178 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1082(2) -0.0413(3) -0.06592(12) 0.0250(7) Uani 1 1 d . . . . .
C22 C 0.13850(18) 0.0380(3) -0.02419(12) 0.0221(6) Uani 1 1 d . . . . .
C23 C 0.2638(2) -0.0699(4) -0.01566(13) 0.0306(7) Uani 1 1 d . . . . .
H23 H 0.3168 -0.0806 0.0011 0.037 Uiso 1 1 calc R U . . .
C24 C 0.2349(3) -0.1497(4) -0.05736(15) 0.0343(9) Uani 1 1 d . . . . .
H24 H 0.2686 -0.2145 -0.0686 0.041 Uiso 1 1 calc R U . . .
C25 C 0.1592(2) -0.1356(4) -0.08200(14) 0.0316(8) Uani 1 1 d . . . . .
H25 H 0.1407 -0.1901 -0.1103 0.038 Uiso 1 1 calc R U . . .
N1 N 0.53705(19) -0.2768(3) 0.19458(12) 0.0323(7) Uani 1 1 d . . . . .
N2 N 0.2596(2) 0.3072(4) 0.32953(13) 0.0408(8) Uani 1 1 d . . . . .
N3 N 0.21604(17) 0.0225(3) 0.00073(11) 0.0282(6) Uani 1 1 d . . . . .
S1 S 0.36967(5) 0.08469(9) 0.08159(3) 0.02786(18) Uani 1 1 d . . . . .
S03 S 0.40007(5) 0.38749(9) 0.20008(3) 0.02960(18) Uani 1 1 d . . . . .
S3 S 0.26428(5) 0.31388(8) 0.12207(3) 0.02500(17) Uani 1 1 d . . . . .
S4 S 0.50628(5) 0.16203(8) 0.15941(4) 0.0352(2) Uani 1 1 d . . . . .
Au1 Au 0.24234(2) 0.15790(2) 0.05914(2) 0.01803(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0130 8.8020 '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
C2 C1 S1 122.6(3) . . ?
C2 C1 S4 121.5(3) . . ?
S1 C1 S4 115.5(2) . . ?
C1 C2 S3 122.4(3) . . ?
C1 C2 S03 122.3(2) . . ?
S3 C2 S03 114.91(19) . . ?
C4 C3 C7 118.2(3) . . ?
C4 C3 S4 125.1(3) . . ?
C7 C3 S4 116.7(3) . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 H04 120.9 . . ?
C3 C4 H04 120.9 . . ?
N1 C5 C4 124.6(3) . . ?
N1 C5 H05 117.7 . . ?
C4 C5 H05 117.7 . . ?
N1 C6 C7 124.6(3) . . ?
N1 C6 H06 117.7 . . ?
C7 C6 H06 117.7 . . ?
C6 C7 C3 118.4(3) . . ?
C6 C7 H07 120.8 . . ?
C3 C7 H07 120.8 . . ?
C9 C8 C12 117.9(3) . . ?
C9 C8 S03 116.9(3) . . ?
C12 C8 S03 125.2(3) . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N2 C10 C9 124.3(4) . . ?
N2 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
N2 C11 C12 124.7(4) . . ?
N2 C11 H11 117.6 . . ?
C12 C11 H11 117.6 . . ?
C11 C12 C8 118.5(3) . . ?
C11 C12 H12 120.7 . . ?
C8 C12 H12 120.7 . . ?
C14 C13 C18 119.6(3) . . ?
C14 C13 Au1 129.0(2) . . ?
C18 C13 Au1 111.4(2) . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 117.7(3) . . ?
C16 C17 C19 124.9(3) . . ?
C18 C17 C19 117.4(3) . . ?
C13 C18 C22 118.0(3) . . ?
C13 C18 C17 121.2(3) . . ?
C22 C18 C17 120.7(3) . . ?
C20 C19 C17 121.7(3) . . ?
C20 C19 H19 119.1 . . ?
C17 C19 H19 119.1 . . ?
C19 C20 C21 121.5(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C25 C21 C22 117.6(3) . . ?
C25 C21 C20 124.8(3) . . ?
C22 C21 C20 117.6(3) . . ?
N3 C22 C21 121.3(3) . . ?
N3 C22 C18 117.6(3) . . ?
C21 C22 C18 121.1(3) . . ?
N3 C23 C24 119.9(3) . . ?
N3 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C21 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C21 C25 H25 119.7 . . ?
C5 N1 C6 115.9(3) . . ?
C11 N2 C10 115.8(3) . . ?
C23 N3 C22 119.7(3) . . ?
C23 N3 Au1 128.9(2) . . ?
C22 N3 Au1 111.3(2) . . ?
C1 S1 Au1 102.74(11) . . ?
C8 S03 C2 102.95(15) . . ?
C2 S3 Au1 102.63(11) . . ?
C3 S4 C1 103.39(16) . . ?
C13 Au1 N3 81.65(11) . . ?
C13 Au1 S1 175.55(8) . . ?
N3 Au1 S1 93.95(8) . . ?
C13 Au1 S3 94.94(8) . . ?
N3 Au1 S3 176.55(8) . . ?
S1 Au1 S3 89.45(3) . . ?
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 C2 1.342(5) . ?
C1 S1 1.752(3) . ?
C1 S4 1.766(3) . ?
C2 S3 1.747(3) . ?
C2 S03 1.764(3) . ?
C3 C4 1.392(5) . ?
C3 C7 1.397(4) . ?
C3 S4 1.762(3) . ?
C4 C5 1.383(5) . ?
C4 H04 0.9500 . ?
C5 N1 1.334(5) . ?
C5 H05 0.9500 . ?
C6 N1 1.341(5) . ?
C6 C7 1.370(5) . ?
C6 H06 0.9500 . ?
C7 H07 0.9500 . ?
C8 C9 1.389(5) . ?
C8 C12 1.392(5) . ?
C8 S03 1.761(4) . ?
C9 C10 1.385(5) . ?
C9 H9 0.9500 . ?
C10 N2 1.344(6) . ?
C10 H10 0.9500 . ?
C11 N2 1.331(5) . ?
C11 C12 1.385(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.347(4) . ?
C13 C18 1.389(4) . ?
C13 Au1 2.070(3) . ?
C14 C15 1.400(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.367(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.412(5) . ?
C17 C19 1.435(5) . ?
C18 C22 1.411(4) . ?
C19 C20 1.354(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.436(5) . ?
C20 H20 0.9500 . ?
C21 C25 1.401(5) . ?
C21 C22 1.406(5) . ?
C22 N3 1.393(4) . ?
C23 N3 1.357(4) . ?
C23 C24 1.403(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.363(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N3 Au1 2.074(3) . ?
S1 Au1 2.2832(8) . ?
S3 Au1 2.2956(9) . ?
