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_4318208
_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            'C63 H55 Au3 B Cl6 F4 P3 S2'
_chemical_formula_weight         1859.51
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 93.521(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8733(1)
_cell_length_b                   28.1979(3)
_cell_length_c                   17.6585(1)
_cell_measurement_temperature    143(2)
_cell_volume                     6397.94(9)
_computing_cell_refinement       SCALEPACK
_computing_data_collection       XPRESS
_computing_data_reduction        DENZO
_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 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Nonius DIP 2020'
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            91405
_diffrn_reflns_theta_full        27.18
_diffrn_reflns_theta_max         27.18
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    7.304
_exptl_absorpt_correction_T_max  0.4071
_exptl_absorpt_correction_T_min  0.1582
_exptl_absorpt_correction_type   DELABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3560
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.177
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         13154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+32.5977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                11741
_reflns_number_total             13154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020107i_1.cif
_cod_data_source_block           hend5
_cod_database_code               4318208