Synthesis of the first gold complex with a central μ4-selenido ligand
Canales, Silvia; Crespo, Olga; Concepción Gimeno, M.; Laguna, Antonio; Jones, Peter G.; Chemical Communications  (1999) 679–; doi:10.1039/a809739i

data_7110443
_publ_section_title
;
 Synthesis of the first gold complex with a central \m4-selenido ligand
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              679
_journal_paper_doi               10.1039/a809739i
_journal_year                    1999
_chemical_formula_sum            'C76 H64 Au4 Cl4 F6 O6 P4 S2 Se'
_chemical_formula_weight         2383.90
_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                 91.593(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.410(2)
_cell_length_b                   23.353(3)
_cell_length_c                   20.352(2)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     7796.3(16)
_computing_cell_refinement       'siemens XSCANS'
_computing_data_collection       'siemens XSCANS'
_computing_data_reduction        'siemens XSCANS'
_computing_molecular_graphics    'siemens XP'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'siemens P4'
_diffrn_measurement_method       /w-scans
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.1483
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11096
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.309
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            tablet
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colourless
_exptl_crystal_F_000             4528
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.743
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         10820
_refine_ls_number_restraints     1206
_refine_ls_restrained_S_all      0.711
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0006P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0536
_reflns_number_gt                5402
_reflns_number_total             10820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            809739isup1.cif
_cod_data_source_block           sefour
_cod_original_cell_volume        7796.4(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7110443