[(<i>Z</i>)-<i>O</i>-Methyl <i>N</i>-(3-chlorophenyl)thiocarbamato-κ<i>S</i>](triphenylphosphine-κ<i>P</i>)gold(I)
Tadbuppa, Primjira P.; Tiekink, Edward R. T.; Acta Crystallographica Section E 66 (2010) m664–; doi:10.1107/S1600536810017319

data_2226219
_publ_section_title
;
 [(<i>Z</i>)-<i>O</i>-Methyl
 <i>N</i>-(3-chlorophenyl)thiocarbamato-\k<i>S</i>](triphenylphosphine-\k<i>P</i>)gold(I)
;
_journal_coeditor_code           LH5042
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m664
_journal_paper_doi               10.1107/S1600536810017319
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Au (C8 H7 Cl N O S) (C18 H15 P)]'
_chemical_formula_moiety         'C26 H22 Au Cl N O P S'
_chemical_formula_sum            'C26 H22 Au Cl N O P S'
_chemical_formula_weight         659.89
_chemical_name_systematic
;
[(<i>Z</i>)-<i>O</i>-Methyl <i>N</i>-(3-chlorophenyl)thiocarbamato-
\k<i>S</i>](triphenylphosphine-\k<i>P</i>)gold(I)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.724(2)
_cell_angle_beta                 66.1050(10)
_cell_angle_gamma                72.530(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4236(8)
_cell_length_b                   10.6961(8)
_cell_length_c                   12.7439(9)
_cell_measurement_reflns_used    6911
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      1.8
_cell_volume                     1213.83(16)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'PATTY in DIRDIF92 (Beurskens <i>et al.</i>,  1992)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.048
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8630
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.341
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.16
_refine_diff_density_min         -1.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.040
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max_lt       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^)+(0.0473P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.075
_refine_ls_wR_factor_ref         0.089
_reflns_number_gt                4787
_reflns_number_total             5525
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5042.cif
_cod_data_source_block           I
_cod_database_code               2226219
_cod_database_fobs_code          2226219