[(<i>Z</i>)-Isopropoxy(4-nitrophenylimino)methanethiolato-κ<i>S</i>](tricyclohexylphosphine-κ<i>P</i>)gold(I)
Ho, Soo Yei; Tiekink, Edward R. T.; Acta Crystallographica Section E 65 (2009) m1415–; doi:10.1107/S1600536809042767

data_2223787
_publ_section_title
'[(<i>Z</i>)-Isopropoxy(4-nitrophenylimino)methanethiolato-\k<i>S</i>](tricyclohexylphosphine-\k<i>P</i>)gold(I)'
_journal_coeditor_code           HB5149
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1415
_journal_paper_doi               10.1107/S1600536809042767
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Au (C10 H11 N2 O3 S) (C18 H33 P)]'
_chemical_formula_moiety         'C28 H44 Au N2 O3 P S'
_chemical_formula_sum            'C28 H44 Au N2 O3 P S'
_chemical_formula_weight         716.65
_chemical_name_systematic
;
[(<i>Z</i>)-Isopropoxy(4-nitrophenylimino)methanethiolato-
\k<i>S</i>](tricyclohexylphosphine-\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
_cell_angle_alpha                80.0300(10)
_cell_angle_beta                 75.170(2)
_cell_angle_gamma                89.2150(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0965(3)
_cell_length_b                   13.1025(4)
_cell_length_c                   13.2541(5)
_cell_measurement_reflns_used    5138
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      2.3
_cell_volume                     1503.25(9)
_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  '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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.030
_diffrn_reflns_av_sigmaI/netI    0.059
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10654
_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    5.046
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.33
_refine_diff_density_min         -1.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.031
_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^)+(0.0212P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.070
_refine_ls_wR_factor_ref         0.072
_reflns_number_gt                6092
_reflns_number_total             6851
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5149.cif
_cod_data_source_block           I
_cod_original_cell_volume        1503.26(9)
_cod_database_code               2223787
_cod_database_fobs_code          2223787