[(<i>Z</i>)-<i>N</i>-(2-Chlorophenyl)-<i>O</i>-ethylthiocarbamato-κ<i>S</i>](triphenylphosphine-κ<i>P</i>)gold(I)
Tadbuppa, Primjira P.; Tiekink, Edward R. T.; Acta Crystallographica Section E 65 (2009) m1683–; doi:10.1107/S1600536809049459

data_2224454
_publ_section_title
'[(<i>Z</i>)-<i>N</i>-(2-Chlorophenyl)-<i>O</i>-ethylthiocarbamato-\k<i>S</i>](triphenylphosphine-\k<i>P</i>)gold(I)'
_journal_coeditor_code           SJ2690
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1683
_journal_paper_doi               10.1107/S1600536809049459
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Au (C9 H9 Cl N O S) (C18 H15 P)]'
_chemical_formula_moiety         'C27 H24 Au Cl N O P S'
_chemical_formula_sum            'C27 H24 Au Cl N O P S'
_chemical_formula_weight         673.92
_chemical_name_systematic
;
[(<i>Z</i>)-<i>N</i>-(2-Chlorophenyl)-<i>O</i>-ethylthiocarbamato-
\k<i>S</i>](triphenylphosphine-\k<i>P</i>)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'
_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                 94.8500(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8401(5)
_cell_length_b                   26.0187(14)
_cell_length_c                   10.8595(6)
_cell_measurement_reflns_used    5468
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.5
_cell_volume                     2488.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_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  0.049
_diffrn_reflns_av_sigmaI/netI    0.058
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17516
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.187
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.69
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          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^)+(0.0543P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.090
_refine_ls_wR_factor_ref         0.102
_reflns_number_gt                4803
_reflns_number_total             5712
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2690.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2224454
_cod_database_fobs_code          2224454