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_4346244
_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         'C84 H84 Au4 N2 P4 S2, 2(F6 Sb), C H2 Cl2'
_chemical_formula_sum            'C85 H88 Au4 Cl2 F12 N2 P4 S2 Sb2'
_chemical_formula_weight         2655.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                76.984(4)
_cell_angle_beta                 84.983(4)
_cell_angle_gamma                88.467(5)
_cell_formula_units_Z            2
_cell_length_a                   12.900(2)
_cell_length_b                   16.522(3)
_cell_length_c                   21.960(4)
_cell_measurement_reflns_used    9071
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.378
_cell_volume                     4542.6(14)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.721
_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  0.1454
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.721
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            117397
_diffrn_reflns_point_group_measured_fraction_full 0.721
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         22.500
_diffrn_reflns_theta_min         2.183
_exptl_absorpt_coefficient_mu    7.264
_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    1.942
_exptl_crystal_description       PLATES
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.5586
_refine_diff_density_max         5.511
_refine_diff_density_min         -2.525
_refine_diff_density_rms         0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         11864
_refine_ls_number_restraints     214
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          3.051
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+318.9812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8862
_reflns_number_total             11864
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01046_si_004.cif
_cod_data_source_block           4
_cod_original_cell_volume        4542.4(13)
_cod_database_code               4346244
_shelx_estimated_absorpt_t_min   0.324
_shelx_estimated_absorpt_t_max   0.760
_shelxl_version_number           2014/6
_shelx_res_checksum              55212
_shelx_hkl_checksum              71007