[<i>O</i>-Ethyl <i>N</i>-(4-nitrophenyl)thiocarbamato-κ<i>S</i>](tri-<i>p</i>-tolylphosphine-κ<i>P</i>)gold(I)
Broker, Grant A.; Tiekink, Edward R. T.; Acta Crystallographica Section E 64 (2008) m1582–; doi:10.1107/S1600536808038257

data_2220299
_publ_section_title
;[<i>O</i>-Ethyl
 <i>N</i>-(4-nitrophenyl)thiocarbamato-\k<i>S</i>](tri-<i>p</i>-tolylphosphine-\k<i>P</i>)gold(I)
;
_journal_coeditor_code           NG2516
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1582
_journal_paper_doi               10.1107/S1600536808038257
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Au (C9 H9 N2 O3 S) (C21 H21 P)]'
_chemical_formula_moiety         'C30 H30 Au N2 O3 P S'
_chemical_formula_sum            'C30 H30 Au N2 O3 P S'
_chemical_formula_weight         726.56
_chemical_name_systematic
;[<i>O</i>-Ethyl
 <i>N</i>-(4-nitrophenyl)thiocarbamato-\k<i>S</i>](tri-<i>p</i>-
tolylphosphine-\k<i>P</i>)gold(I)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 112.78(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.622(3)
_cell_length_b                   18.307(4)
_cell_length_c                   10.094(2)
_cell_measurement_reflns_used    6817
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.4
_cell_volume                     2832.0(12)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC12\K/SATURN724'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_av_sigmaI/netI    0.082
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9217
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.359
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.37
_refine_diff_density_min         -2.40
_refine_ls_abs_structure_details 'Flack (1983), 1980 Friedel pairs'
_refine_ls_abs_structure_Flack   0.008(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4917
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_gt           0.048
_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^)+(0.0306P)^2^+5.5648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.097
_refine_ls_wR_factor_ref         0.099
_reflns_number_gt                4682
_reflns_number_total             4917
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2516.cif
_cod_data_source_block           I
_cod_original_cell_volume        2832.0(10)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2220299
_cod_database_fobs_code          2220299