Synthesis, Characterization, and Luminescence Studies of Discrete Polynuclear Gold(I) Sulfido and Selenido Complexes with Intramolecular Aurophilic Contacts.
Cheng, Eddie Chung-Chin; Lo, Wing-Yin; Lee, Terence Kwok-Ming; Zhu, Nianyong; Yam, Vivian Wing-Wah; Inorganic chemistry 53 (2014) 3854–; doi:10.1021/ic500215d

data_4337855
_publ_section_title
;
 Synthesis, Characterization, and Luminescence Studies of Discrete
 Polynuclear Gold(I) Sulfido and Selenido Complexes with Intramolecular
 Aurophilic Contacts.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3854
_journal_paper_doi               10.1021/ic500215d
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C92 H79 Au6 Cl6 N3 O8 P6 Se2'
_chemical_formula_sum            'C92 H79 Au6 Cl6 N3 O8 P6 Se2'
_chemical_formula_weight         3092.82
_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                 95.89(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.961(3)
_cell_length_b                   22.075(4)
_cell_length_c                   28.920(6)
_cell_measurement_temperature    253(2)
_cell_volume                     9501(3)
_computing_cell_refinement       scalepack
_computing_data_collection       Marcontrol
_computing_data_reduction        denzo
_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    SIR-97
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'marresearch IPDS'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0951
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            52327
_diffrn_reflns_theta_full        25.64
_diffrn_reflns_theta_max         25.64
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    10.322
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5800
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.181
_refine_diff_density_min         -3.884
_refine_diff_density_rms         0.508
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1094
_refine_ls_number_reflns         17035
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0532P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                11706
_reflns_number_total             17035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500215d_si_002.cif
_cod_data_source_block           mar890
_cod_depositor_comments
'Adding full bibliography for 4337851--4337855.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4337855