[(<i>Z</i>)-<i>O</i>-Methyl <i>N</i>-(3-chlorophenyl)thiocarbamato-κ<i>S</i>](tricyclohexylphosphine-κ<i>P</i>)gold(I)
Tadbuppa, Primjira P.; Tiekink, Edward R. T.; Acta Crystallographica Section E 66 (2010) m450–; doi:10.1107/S1600536810010445

data_2225675
_publ_section_title
;
 [(<i>Z</i>)-<i>O</i>-Methyl
 <i>N</i>-(3-chlorophenyl)thiocarbamato-\k<i>S</i>](tricyclohexylphosphine-\k<i>P</i>)gold(I)
;
_journal_coeditor_code           PV2267
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m450
_journal_paper_doi               10.1107/S1600536810010445
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Au (C8 H7 Cl N O S) (C18 H33 P)]'
_chemical_formula_moiety         'C26 H40 Au Cl N O P S'
_chemical_formula_sum            'C26 H40 Au Cl N O P S'
_chemical_formula_weight         678.04
_chemical_name_systematic
;
[(<i>Z</i>)-<i>O</i>-Methyl <i>N</i>-(3-chlorophenyl)thiocarbamato-
\k<i>S</i>](tricyclohexylphosphine-\k<i>P</i>)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           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 107.3280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.1964(8)
_cell_length_b                   11.7855(5)
_cell_length_c                   26.0594(11)
_cell_measurement_reflns_used    7254
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.2
_cell_volume                     5628.1(4)
_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), DIAMOND (Brandenburg, 2006) and Qmol
(Gans &
Shalloway, 2001)
;
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.052
_diffrn_reflns_av_sigmaI/netI    0.061
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            39394
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.1
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.472
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.90
_refine_diff_density_min         -1.26
_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     579
_refine_ls_number_reflns         12920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+1.5842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.079
_refine_ls_wR_factor_ref         0.103
_reflns_number_gt                9743
_reflns_number_total             12920
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2267.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225675
_cod_database_fobs_code          2225675