(4,6-Dimethylpyrimidine-2-thiolato)(triphenylphosphine)gold(I)
Schulz Lang, Ernesto; Fernandes Jr, Ramão Marceli; Lemos, Sebastião Souza; Schulz Lang, Leonardo; Burrow, Robert Alan; Acta Crystallographica Section E 58 (2002) m469–m470; doi:10.1107/S1600536802013776

data_2201567
_publ_section_title
;
 (4,6-Dimethylpyrimidine-2-thiolato)(triphenylphosphine)gold(I)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m469
_journal_page_last               m470
_journal_paper_doi               10.1107/S1600536802013776
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Au (C6 H7 N2 S) (C18 H15 P)]'
_chemical_formula_moiety         'C24 H22 Au N2 P S'
_chemical_formula_sum            'C24 H22 Au N2 P S'
_chemical_formula_weight         598.43
_chemical_name_common            '[Au(4,6-Me~2~pymS)(PPh~3~)]'
_chemical_name_systematic
;
  (4,6-Dimethylpyrimidine-2-thiolato)triphenylphosphanegold(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                97.104(19)
_cell_angle_beta                 105.586(18)
_cell_angle_gamma                95.05(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8282(17)
_cell_length_b                   11.144(2)
_cell_length_c                   12.318(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.2
_cell_measurement_theta_min      7.3
_cell_volume                     1149.0(4)
_computing_cell_refinement       'SET4 in CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_sigmaI/netI    0.1176
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8437
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        12.4
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.575
_exptl_absorpt_correction_T_max  0.518
_exptl_absorpt_correction_T_min  0.318
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(ABSPSI routine in PLATON; Spek, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.878
_refine_diff_density_min         -1.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         5002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0366P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                2962
_reflns_number_total             5002
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6162.cif
_cod_data_source_block           I
_cod_original_cell_volume        1148.9(4)
_cod_database_code               2201567
_cod_database_fobs_code          2201567