A radical mixed-ligand gold bis(dithiolene) complex.
Perochon, Romain; Barrière, Frédéric; Jeannin, Olivier; Piekara-Sady, Lidia; Fourmigué, Marc; Chemical communications (Cambridge, England) 57 (2021) 1615–1618; doi:10.1039/d0cc07602c

data_7127829
_publ_section_title
;
 A radical mixed-ligand gold bis(dithiolene) complex.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1615
_journal_page_last               1618
_journal_paper_doi               10.1039/d0cc07602c
_journal_volume                  57
_journal_year                    2021
_chemical_absolute_configuration syn
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C32 H40 Au O2 S4'
_chemical_formula_sum            'C32 H40 Au O2 S4'
_chemical_formula_weight         781.84
_chemical_name_common            Au(D-bordt)(OC4)
_chemical_name_systematic
Gold(D-bornylene-1,2-dithiolate)(1,2-bis(4-butoxyphenyl)ethylene-dithiolate)
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2020-10-16T17:28:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-11-12 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                107.822(4)
_cell_angle_beta                 91.112(3)
_cell_angle_gamma                107.275(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7823(3)
_cell_length_b                   11.0287(3)
_cell_length_c                   15.3429(4)
_cell_measurement_reflns_used    6917
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4983
_cell_measurement_theta_min      3.6377
_cell_measurement_wavelength     0.71073
_cell_volume                     1646.34(9)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_33      0.01
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21867
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         3.638
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.748
_exptl_absorpt_correction_T_max  0.387
_exptl_absorpt_correction_T_min  0.197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.541
_refine_diff_density_min         -1.662
_refine_diff_density_rms         0.1
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.078(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     681
_refine_ls_number_reflns         13254
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0130P)^2^+6.8482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0713
_reflns_Friedel_coverage         1
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                12219
_reflns_number_total             13254
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc07602c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7127829.cif.'
_cod_database_code               7127829
_shelx_res_checksum              18822
_shelx_hkl_checksum              28477