(2,4,6-Trimethyldithiobenzoato-κ^2^<i>S</i>,<i>S</i>')bis(triphenylphosphine-κ<i>P</i>)gold(I)
Davis, Despina; Fronczek, Frank R.; Schuerman, Judith A.; Selbin, Joel; Watkins, Steven F.; Acta Crystallographica Section E 62 (2006) m1524–m1526; doi:10.1107/S1600536806020460

data_2209595
_publ_section_title
(2,4,6-Trimethyldithiobenzoato-\k^2^<i>S</i>,<i>S</i>')bis(triphenylphosphine-\k<i>P</i>)gold(I)
_journal_coeditor_code           LH2090
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1524
_journal_page_last               m1526
_journal_paper_doi               10.1107/S1600536806020460
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Au (C10 H8 S2) (C18 H15 P)2]'
_chemical_formula_moiety         'C46 H41 Au1 P2 S2'
_chemical_formula_sum            'C46 H41 Au P2 S2'
_chemical_formula_weight         916.81
_chemical_name_systematic
;
(2,4,6-Trimethyldithiobenzoato-\k^2^S,S')bis(triphenylphosphine-\kP)gold(I)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.922(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.277(3)
_cell_length_b                   18.803(4)
_cell_length_c                   17.132(4)
_cell_measurement_reflns_used    10009
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      2.55
_cell_volume                     3945.6(16)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w scans with \k offsets'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20259
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.948
_exptl_absorpt_correction_T_max  0.601
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL SCALEPACK (Otwinowski & Minor 1997)'
_exptl_crystal_colour            reddish
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.283
_refine_diff_density_min         -1.537
_refine_ls_abs_structure_details 'Flack (1983), with 9362 Friedel pairs'
_refine_ls_abs_structure_Flack   0.146(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         20259
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+14.6708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                15115
_reflns_number_total             20259
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2090.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'
_cod_database_code               2209595
_cod_database_fobs_code          2209595