Pseudo-polymorphism in the Tri(o-tolyl)phosphinegold(I) 2-Mercaptobenzoates: Crystallographic, Thermal Decomposition, and Luminescence Studies
Yun, Sock-Sung; Kim, Jae-Kyung; Jung, Jae-Sun; Park, Changmoon; Kang, Jun-Gill; Smyth, Douglas R.; Tiekink, Edward R. T.; Crystal Growth & Design 6 (2006) 899–; doi:10.1021/cg0504206

data_4504663
_publ_section_title
;
 Pseudo-polymorphism in the Tri(o-tolyl)phosphinegold(I)
 2-Mercaptobenzoates:&#x2009; Crystallographic, Thermal Decomposition, and
 Luminescence Studies
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              899
_journal_paper_doi               10.1021/cg0504206
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C30 H32 Au O3 P S2 '
_chemical_formula_sum            'C30 H32 Au O3 P S2'
_chemical_formula_weight         732.61
_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                107.19(2)
_cell_angle_beta                 90.52(3)
_cell_angle_gamma                101.71(3)
_cell_formula_units_Z            4
_cell_length_a                   14.493(5)
_cell_length_b                   16.245(6)
_cell_length_c                   13.644(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      9.5
_cell_measurement_theta_min      7.6
_cell_volume                     2996.8(17)
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.06835
_diffrn_orient_matrix_UB_12      -0.02334
_diffrn_orient_matrix_UB_13      -0.02389
_diffrn_orient_matrix_UB_21      -0.01783
_diffrn_orient_matrix_UB_22      0.03759
_diffrn_orient_matrix_UB_23      0.06631
_diffrn_orient_matrix_UB_31      0.00159
_diffrn_orient_matrix_UB_32      0.04895
_diffrn_orient_matrix_UB_33      -0.03082
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_sigmaI/netI    0.095
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14274
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        -3.3
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.130
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_type
;
\DF (DIFABS; Walker & Stuart, 1983)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.160
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.138
_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     631
_refine_ls_number_reflns         13733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.134
_refine_ls_R_factor_gt           0.040
_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^)+(0.0591P)^2^+3.2108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.103
_refine_ls_wR_factor_ref         0.133
_reflns_number_gt                6913
_reflns_number_total             13733
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg0504206si20060206_040855.cif
_cod_data_source_block           shelxl
_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_cell_volume        2997(2)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C30 H32 Au O3 P S2 '
_cod_database_code               4504663