(2-Methyldithiobenzoato-κ<i>S</i>)(triphenylphosphine-κ<i>O</i>)gold(I)
Macalindong, Jennifer S.; Fronczek, Frank R.; Schuerman, Judith A.; Selbin, Joel; Watkins, Steven F.; Acta Crystallographica Section E 62 (2006) m889–m890; doi:10.1107/S1600536806010725

data_2208682
_publ_section_title
;
 (2-Methyldithiobenzoato-\k<i>S</i>)(triphenylphosphine-\k<i>O</i>)gold(I)
;
_journal_coeditor_code           NG2023
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m889
_journal_page_last               m890
_journal_paper_doi               10.1107/S1600536806010725
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Au (C18 H15 P) (C8 H7 S2)]'
_chemical_formula_moiety         'C26 H22 Au P S2'
_chemical_formula_sum            'C26 H22 Au P S2'
_chemical_formula_weight         626.49
_chemical_melting_point          445.6(5)
_chemical_name_systematic
;
2-Methyldithiobenzoato-S(triphenylphosphine)gold(I)
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.486(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.525(2)
_cell_length_b                   12.3297(10)
_cell_length_c                   18.6250(10)
_cell_measurement_reflns_used    17051
_cell_measurement_temperature    100
_cell_measurement_theta_max      35
_cell_measurement_theta_min      2.5
_cell_volume                     4475.4(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor 1997) and Scalepack'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device       'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' \w scans with \k offsets'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            83707
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         34.99
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.844
_exptl_absorpt_correction_T_max  0.256
_exptl_absorpt_correction_T_min  0.198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.86
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.055
_refine_diff_density_min         -1.629
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         18706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0199P)^2^+8.6263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0632
_reflns_number_gt                15875
_reflns_number_total             18706
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2023.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:

'_chemical_melting_point' value '172-173 \%C' was changed to
'445.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '172-173 \%C' was changed to
'445.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was
estimated.

'_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/c'
_cod_database_code               2208682
_cod_database_fobs_code          2208682