Luminescent Phosphine Gold(I) Thiolates: Correlation between Crystal Structure and Photoluminescent Properties in [R3PAu{SC(OMe)NC6H4NO2-4}] (R = Et, Cy, Ph) and [(Ph2P-R-PPh2){AuSC(OMe)NC6H4NO2-4}2] (R = CH2, (CH2)2, (CH2)3, (CH2)4, Fc)
Ho, Soo Yei; Cheng, Eddie Chung-Chin; Tiekink, Edward R. T.; Yam, Vivian Wing-Wah; Inorganic Chemistry 45 (2006) 8165–8174; doi:10.1021/ic0608243

data_4332763
_publ_section_title
;
 Luminescent Phosphine Gold(I) Thiolates:&#x00A0; Correlation between
 Crystal Structure and Photoluminescent Properties in
 [R3PAu{SC(OMe)NC6H4NO2-4}] (R = Et, Cy, Ph) and
 [(Ph2P-R-PPh2){AuSC(OMe)NC6H4NO2-4}2] (R = CH2, (CH2)2, (CH2)3, (CH2)4,
 Fc)
;
_journal_issue                   20
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8165
_journal_page_last               8174
_journal_paper_doi               10.1021/ic0608243
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C26 H22 Au N2 O3 P S'
_chemical_formula_weight         670.45
_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
_cell_angle_beta                 100.948(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1839(3)
_cell_length_b                   16.0097(6)
_cell_length_c                   17.0530(6)
_cell_measurement_reflns_used    6212
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      2.3
_cell_volume                     2461.69(15)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SHELXTL (Bruker, 2000)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHEXLTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS SMART CCD'
_diffrn_measurement_method       '\w & \f scans'
_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  0.037
_diffrn_reflns_av_sigmaI/netI    0.047
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20274
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.157
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2000 & Blessing, 1995)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.22
_refine_diff_density_min         -0.73
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         7121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.040
_refine_ls_R_factor_gt           0.028
_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^)+(0.0207P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.057
_refine_ls_wR_factor_ref         0.061
_reflns_number_gt                5811
_reflns_number_total             7121
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0608243sup3.cif
_cod_data_source_block           Ph3PAu(SC(OMe)=NC6H4NO2-p)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4332763