Aurophilicity-Based One-Dimensional Arrays of Gold(I) Phenylene-1,3- and -1,4-dithiolates
Hendrik Ehlich; Annette Schier; Hubert Schmidbaur; Inorganic Chemistry 41 (2002) 3721–3727; doi:10.1021/ic020107i

data_4318211
_publ_section_title
;
 Aurophilicity-Based One-Dimensional Arrays of Gold(I) Phenylene-1,3- and
 -1,4-dithiolates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3721
_journal_page_last               3727
_journal_paper_doi               10.1021/ic020107i
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C75 H71 Au3 B F4 P3 S2'
_chemical_formula_weight         1807.06
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.115(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.8506(2)
_cell_length_b                   14.2848(1)
_cell_length_c                   23.2992(2)
_cell_measurement_temperature    143(2)
_cell_volume                     7216.41(10)
_computing_cell_refinement       HKL2000
_computing_data_collection       XPRESS
_computing_data_reduction        HKL2000
_computing_molecular_graphics    SHELXTL-PLUS
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Nonius DIP2020'
_diffrn_measurement_method       phi-rotation
_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  0.051
_diffrn_reflns_av_sigmaI/netI    0.051
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            204962
_diffrn_reflns_theta_full        27.20
_diffrn_reflns_theta_max         27.20
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    6.259
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_type   DELABS
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triangle
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.898
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         15702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+15.5066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                15252
_reflns_number_total             15702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020107i_4.cif
_cod_data_source_block           hend18
_cod_database_code               4318211