Molecular Alloys of Neutral Gold/Nickel Dithiolene Complexes in Single-Component Semiconductors.
Mebrouk, Kenny; Kaddour, Wafa; Auban-Senzier, Pascale; Pasquier, Claude; Jeannin, Olivier; Camerel, Franck; Fourmigué, Marc; Inorganic chemistry 54 (2015) 7454–7460; doi:10.1021/acs.inorgchem.5b01059

data_4343972
_publ_section_title
;
 Molecular Alloys of Neutral Gold/Nickel Dithiolene Complexes in
 Single-Component Semiconductors.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7454
_journal_page_last               7460
_journal_paper_doi               10.1021/acs.inorgchem.5b01059
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C44 H52 Au0.50 Ni0.50 O4 S4'
_chemical_formula_sum            'C44 H52 Au0.5 Ni0.5 O4 S4'
_chemical_formula_weight         900.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.319(5)
_cell_angle_beta                 99.699(6)
_cell_angle_gamma                107.845(6)
_cell_formula_units_Z            2
_cell_length_a                   9.3148(14)
_cell_length_b                   13.918(2)
_cell_length_c                   18.489(3)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.94
_cell_volume                     2117.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33119
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    2.203
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.735
_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    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             931
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.340
_refine_diff_density_min         -2.594
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         9424
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0991P)^2^+2.6493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1846
_reflns_number_gt                6771
_reflns_number_total             9424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01059_si_001.cif
_cod_data_source_block           Au50%
_cod_depositor_comments
'Adding full bibliography for 4343971--4343973.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C44 H52 Au0.50 Ni0.50 O4 S4'
_cod_database_code               4343972