Synthesis, Characterization, and Luminescence Studies of Gold(I) Complexes with PNP- and PNB-Based Ligand Systems.
Pal, Shiv; Kathewad, Neha; Pant, Rakesh; Khan, Shabana; Inorganic chemistry 54 (2015) 10172–10183; doi:10.1021/acs.inorgchem.5b01046

data_4346247
_publ_section_title
;
 Synthesis, Characterization, and Luminescence Studies of Gold(I)
 Complexes with PNP- and PNB-Based Ligand Systems.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10172
_journal_page_last               10183
_journal_paper_doi               10.1021/acs.inorgchem.5b01046
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C72 H74 Au2 N2 P4, 2(F6 Sb)'
_chemical_formula_sum            'C72 H74 Au2 F12 N2 P4 Sb2'
_chemical_formula_weight         1956.64
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_Hall           '-C 2a 2ac'
_space_group_name_H-M_alt        'C c c a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.313(4)
_cell_length_b                   19.807(6)
_cell_length_c                   25.416(8)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.325
_cell_measurement_theta_min      2.607
_cell_volume                     7205(4)
_computing_cell_refinement       'APEX2 (Bruker, 2013); SAINT (Bruker,2013)'
_computing_data_collection       'GIS (Bruker)'
_computing_data_reduction
'SAINT (Bruker, 2013); XPREP (Sheldrick,2013)'
_computing_molecular_graphics    'Jmol (Jmol.org, 2013)'
_computing_publication_material  'APEX2 (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1392
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            66170
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_min         2.377
_exptl_absorpt_coefficient_mu    4.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick,G.M.(2012)SADABS.Bruker AXS Inc.,Madison,Wisconsin,USA.'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.5714
_refine_diff_density_max         3.183
_refine_diff_density_min         -1.593
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3276
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+532.7142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.2074
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1897
_reflns_number_total             3276
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01046_si_003.cif
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     '-C 2b 2bc'
_cod_original_sg_symbol_H-M      'C c c a'
_cod_database_code               4346247
_shelxl_version_number           2014/6
_shelx_res_checksum              32189
_shelx_hkl_checksum              30521