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_4337854
_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         'C85 H89 Au6 Cl8 F12 N3 P8 Se2'
_chemical_formula_sum            'C85 H89 Au6 Cl8 F12 N3 P8 Se2'
_chemical_formula_weight         3251.67
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.670(5)
_cell_length_b                   17.226(3)
_cell_length_c                   22.079(4)
_cell_measurement_temperature    253(2)
_cell_volume                     10129(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 0.815
_diffrn_measured_fraction_theta_max 0.815
_diffrn_measurement_device_type  'Mar IPDS mar300'
_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  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28951
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    9.779
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6104
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.347
_refine_diff_density_min         -2.101
_refine_diff_density_rms         0.437
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         8079
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                5158
_reflns_number_total             8079
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500215d_si_002.cif
_cod_data_source_block           mar839
_cod_depositor_comments
'Adding full bibliography for 4337851--4337855.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4337854