Amphiphilic paramagnetic neutral gold dithiolene complexes
Perochon, Romain; Piekara-Sady, Lydia; Jurga, Witold; Clérac, Rodolphe; Fourmigué, Marc; Dalton Transactions  (2009) 3052–3061; doi:10.1039/b820819k

data_7001018
_publ_section_title
;
 Amphiphilic paramagnetic neutral gold dithiolene complexes
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              3052
_journal_page_last               3061
_journal_paper_doi               10.1039/b820819k
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C76 H116 Au1 O4 S4'
_chemical_formula_sum            'C76 H116 Au O4 S4'
_chemical_formula_weight         1418.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2009-01-19T15:28:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                86.099(11)
_cell_angle_beta                 84.742(8)
_cell_angle_gamma                78.986(7)
_cell_formula_units_Z            2
_cell_length_a                   10.2099(9)
_cell_length_b                   13.5720(10)
_cell_length_c                   26.967(3)
_cell_measurement_reflns_used    5225
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.85
_cell_measurement_wavelength     0.71073
_cell_volume                     3647.6(6)
_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    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.153
_diffrn_reflns_av_unetI/netI     0.2289
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            68352
_diffrn_reflns_theta_full        27.06
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    2.177
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.768447
_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    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1494
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         15757
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1633
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0165P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                8699
_reflns_number_total             15757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820819k.txt
_cod_data_source_block           auc12
_cod_database_code               7001018