Chiral, radical, gold bis(dithiolene) complexes
Le Pennec, Ronan; Jeannin, Olivier; Auban-Senzier, Pascale; Fourmigué, Marc; New J. Chem. 40 (2016) 7113–; doi:10.1039/C6NJ01177B

data_7055659
_publ_section_title
;
 Chiral, radical, gold bis(dithiolene) complexes
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              7113
_journal_paper_doi               10.1039/C6NJ01177B
_journal_volume                  40
_journal_year                    2016
_chemical_absolute_configuration syn
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'2(C18 H24 Au O4 S8), 2(C16 H36 N), C6 H14, 4(C H Cl3)'
_chemical_formula_sum            'C39 H69 Au Cl6 N O4 S8'
_chemical_formula_weight         1282.09
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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             2016-06-17T11:38:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-06-17 deposited with the CCDC.
2016-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.4120(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0845(3)
_cell_length_b                   29.8343(7)
_cell_length_c                   17.4548(4)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.58
_cell_measurement_wavelength     0.71073
_cell_volume                     5590.6(2)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_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)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_orient_matrix_UB_11      -0.027993
_diffrn_orient_matrix_UB_12      0.030334
_diffrn_orient_matrix_UB_13      0.012829
_diffrn_orient_matrix_UB_21      -0.072907
_diffrn_orient_matrix_UB_22      -0.001796
_diffrn_orient_matrix_UB_23      -0.047048
_diffrn_orient_matrix_UB_31      -0.050768
_diffrn_orient_matrix_UB_32      -0.014147
_diffrn_orient_matrix_UB_33      0.03348
_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  0.0402
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46609
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.96
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         2.999
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.253
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2604
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.553
_refine_diff_density_min         -6.024
_refine_diff_density_rms         0.192
_refine_ls_abs_structure_details
;
 Flack x determined using 7041 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.119(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     913
_refine_ls_number_reflns         24608
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0774
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0213P)^2^+85.2739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.1803
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_full    0.957
_reflns_Friedel_fraction_max     0.922
_reflns_number_gt                19652
_reflns_number_total             24608
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj01177b1.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7055656--7055660.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7055659
_shelx_res_checksum              99