Supramolecular aggregation of mononuclear triorganophosphinegold(I) 2-mercaptobenzamides: solution structures, thermal decomposition, and photoluminescence.
Kang, Jun-Gill; Cho, Hyung-Kook; Park, Changmoon; Yun, Sock-Sung; Kim, Jae-Kyung; Broker, Grant A.; Smyth, Douglas R.; Tiekink, Edward R. T.; Inorganic chemistry 46 (2007) 8228–8237; doi:10.1021/ic701022e

data_4339469
_publ_section_title
;
 Supramolecular aggregation of mononuclear triorganophosphinegold(I)
 2-mercaptobenzamides: solution structures, thermal decomposition, and
 photoluminescence.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8228
_journal_page_last               8237
_journal_paper_doi               10.1021/ic701022e
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C25 H21 Au N O P S '
_chemical_formula_sum            'C25 H21 Au N O P S'
_chemical_formula_weight         611.45
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                114.62(3)
_cell_angle_beta                 90.25(4)
_cell_angle_gamma                91.66(3)
_cell_formula_units_Z            2
_cell_length_a                   10.576(4)
_cell_length_b                   11.232(4)
_cell_length_c                   10.205(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    173
_cell_measurement_theta_max      10.2
_cell_measurement_theta_min      7.2
_cell_volume                     1101.4(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
'DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.01547
_diffrn_orient_matrix_UB_12      -0.07310
_diffrn_orient_matrix_UB_13      0.02913
_diffrn_orient_matrix_UB_21      -0.08701
_diffrn_orient_matrix_UB_22      -0.03736
_diffrn_orient_matrix_UB_23      -0.03489
_diffrn_orient_matrix_UB_31      0.03378
_diffrn_orient_matrix_UB_32      -0.05349
_diffrn_orient_matrix_UB_33      -0.09775
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_sigmaI/netI    0.039
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5329
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.5
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.886
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type
;
empirical (DIFABS; Walker & Stuart, 1983)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.82
_refine_diff_density_min         -1.03
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.023
_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^)+(0.0277P)^2^+0.7299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.057
_refine_ls_wR_factor_ref         0.060
_reflns_number_gt                4358
_reflns_number_total             5054
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic701022e-file001.cif
_cod_data_source_block           Ph3PAu(2mbm)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C25 H21 Au N O P S '
_cod_database_code               4339469