Anisotropic Chemical Pressure Effects in Single-Component Molecular Metals Based on Radical Dithiolene and Diselenolene Gold Complexes
Gilles Yzambart; Nathalie Bellec; Ghassan Nasser; Olivier Jeannin; Thierry Roisnel; Marc Fourmigué; Pascale Auban-Senzier; Jorge Íñiguez; Enric Canadell; Dominique Lorcy; Journal of the American Chemical Society 134 (2012) 17138–17148; doi:10.1021/ja3065649

data_4118759
_publ_section_title
;
 Anisotropic Chemical Pressure Effects in Single-Component Molecular
 Metals Based on Radical Dithiolene and Diselenolene Gold Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17138
_journal_page_last               17148
_journal_paper_doi               10.1021/ja3065649
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C24 H20 P, C10 H10 Au N2 O2 S6'
_chemical_formula_sum            'C34 H30 Au N2 O2 P S6'
_chemical_formula_weight         918.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 104.6100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.3110(6)
_cell_length_b                   8.0874(3)
_cell_length_c                   25.3857(8)
_cell_measurement_reflns_used    7178
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.47
_cell_volume                     3637.8(2)
_computing_cell_refinement       'Bruker SMART, 2006'
_computing_data_collection       'Bruker SMART, 2006'
_computing_data_reduction        'Bruker SAINT, 2006'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            29344
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    4.466
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       prism
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.899
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.374
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.418
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.418
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0162
_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^)+(0.0418P)^2^+1.1427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                3861
_reflns_number_total             4170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3065649_si_001_1.cif
_cod_data_source_block           PPh4AuthiazOdt
_cod_database_code               4118759