Fischer-type gold(I) carbene complexes stabilized by aurophilic interactions.
Bezuidenhout, Daniela I.; van der Westhuizen, Belinda; Rosenthal, Amos J.; Wörle, Michael; Liles, David C.; Fernández, Israel; Dalton transactions (Cambridge, England : 2003) 43 (2014) 398–401; doi:10.1039/c3dt52961d

data_7028253
_publ_section_title
;
 Fischer-type gold(I) carbene complexes stabilized by aurophilic
 interactions.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              398
_journal_page_last               401
_journal_paper_doi               10.1039/c3dt52961d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         C6H6Au1Cl1O1S1
_chemical_formula_sum            'C6 H6 Au Cl O S'
_chemical_formula_weight         358.60
_chemical_name_common
'(methoxy(thiophen-2-yl)methylidene) gold(I) chloride'
_chemical_name_systematic
'(methoxy(thiophen-2-yl)methylidene) gold(I) chloride'
_space_group_IT_number           14
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.045(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4467(3)
_cell_length_b                   13.4936(4)
_cell_length_c                   6.5606(2)
_cell_measurement_reflns_used    7976
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.57
_cell_measurement_theta_min      2.16
_cell_volume                     833.04(4)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Ortep 3v2'
_computing_publication_material  'Ortep 3v2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3023
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         34.72
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    18.158
_exptl_absorpt_correction_T_max  0.114928
_exptl_absorpt_correction_T_min  0.036167
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2008/4'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             648
_exptl_crystal_recrystallization_method 'DCM solution layered with hexanes'
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.323
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         3023
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.3878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                2334
_reflns_number_total             3023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52961d.txt
_cod_data_source_block           final_hklf5_part_abs
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        C6H6Au1Cl1O1S1
_cod_database_code               7028253