(2,4,6-Trimethyldithiobenzoato)(triphenylphosphine)gold(I)
Yin, Ming; Fronczek, Frank R.; Schuerman, Judith A.; Selbin, Joel; Watkins, Steven F.; Acta Crystallographica Section E 62 (2006) m2392–m2393; doi:10.1107/S1600536806034118

data_2210205
_publ_section_title
;
 (2,4,6-Trimethyldithiobenzoato)(triphenylphosphine)gold(I)
;
_journal_coeditor_code           ER2015
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2392
_journal_page_last               m2393
_journal_paper_doi               10.1107/S1600536806034118
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Au (C10 H11 S2) (C18 H15 P)]'
_chemical_formula_moiety         'C28 H26 Au P S2'
_chemical_formula_sum            'C28 H26 Au P S2'
_chemical_formula_weight         654.54
_chemical_name_systematic
;
(2,4,6-Trimethyldithiobenzoato)(triphenylphosphine)gold(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.002(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9954(10)
_cell_length_b                   20.745(2)
_cell_length_c                   13.553(2)
_cell_measurement_reflns_used    9809
_cell_measurement_temperature    105
_cell_measurement_theta_max      34.3
_cell_measurement_theta_min      2.5
_cell_volume                     2525.6(5)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device
'Nonius KappaCCD (with an Oxford Cryosystems Cryostream coller)'
_diffrn_measurement_method       '\w scans with \k offsets'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48287
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         34.33
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.068
_exptl_absorpt_correction_T_max  0.530
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.844
_refine_diff_density_min         -1.261
_refine_ls_extinction_coef       0.00059(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         10430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0096P)^2^+5.4333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0540
_reflns_number_gt                8513
_reflns_number_total             10430
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            er2015.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210205
_cod_database_fobs_code          2210205