[(<i>Z</i>)-<i>N</i>-Isopropyl-<i>O</i>-methylthiocarbamato-κ<i>S</i>](tri-<i>p</i>-tolylphosphine-κ<i>P</i>)gold(I)
Tadbuppa, Primjira P.; Tiekink, Edward R. T.; Acta Crystallographica Section E 65 (2009) m1557–; doi:10.1107/S1600536809046893

data_2224278
_publ_section_title
'[(<i>Z</i>)-<i>N</i>-Isopropyl-<i>O</i>-methylthiocarbamato-\k<i>S</i>](tri-<i>p</i>-tolylphosphine-\k<i>P</i>)gold(I)'
_journal_coeditor_code           HG2584
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1557
_journal_paper_doi               10.1107/S1600536809046893
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Au (C5 H10 N O S) (C21 H21 P)]'
_chemical_formula_moiety         'C26 H31 Au N O P S'
_chemical_formula_sum            'C26 H31 Au N O P S'
_chemical_formula_weight         633.51
_chemical_name_systematic
;
[(<i>Z</i>)-<i>N</i>-Isopropyl-<i>O</i>-methylthiocarbamato-\k<i>S</i>](tri-
<i>p</i>-tolylphosphine-\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                103.7310(10)
_cell_angle_beta                 96.9500(10)
_cell_angle_gamma                98.4430(10)
_cell_formula_units_Z            4
_cell_length_a                   9.6445(4)
_cell_length_b                   12.7202(5)
_cell_length_c                   22.9950(10)
_cell_measurement_reflns_used    4932
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.2
_cell_volume                     2674.81(19)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_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  0.033
_diffrn_reflns_av_sigmaI/netI    0.056
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22571
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         0.9
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.655
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.41
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.97
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         12259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.97
_refine_ls_R_factor_all          0.060
_refine_ls_R_factor_gt           0.040
_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^)+(0.0393P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.081
_refine_ls_wR_factor_ref         0.089
_reflns_number_gt                9152
_reflns_number_total             12259
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2584.cif
_cod_data_source_block           I
_cod_database_code               2224278
_cod_database_fobs_code          2224278