Preparation of tris(azolyl)phosphine gold(i) complexes: digold(i) coordination and variation in solid state intermolecular interactions
Strasser, Christoph E.; Gabrielli, William F.; Esterhuysen, Catharine; Schuster, Oliver B.; Nogai, Stefan D.; Cronje, Stephanie; Raubenheimer, Helgard G.; New Journal of Chemistry 32 (2008) 138–; doi:10.1039/b709896k

data_7051788
_publ_section_title
;
 Preparation of tris(azolyl)phosphine gold(i) complexes: digold(i)
 coordination and variation in solid state intermolecular interactions
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              138
_journal_paper_doi               10.1039/b709896k
_journal_volume                  32
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C12 H12 Au Cl N3 P S3, C4 H8 O'
_chemical_formula_sum            'C16 H20 Au Cl N3 O P S3'
_chemical_formula_weight         629.94
_chemical_name_common
;tris(4-methylthiazol-2-yl)phosphanegold(I) chloride
tetrahydrofuran solvate
;
_chemical_name_systematic
;chlorido[tris(4-methylthiazol-2-yl)phosphane]gold(I)
tetrahydrofuran solvate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0405(9)
_cell_length_b                   9.6531(10)
_cell_length_c                   24.273(3)
_cell_measurement_reflns_used    6075
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.711
_cell_measurement_theta_min      2.271
_cell_volume                     2118.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  X-Seed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12563
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.454
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.429
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881; 1897 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.015(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0245
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0495
_reflns_number_gt                4210
_reflns_number_total             4472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709896k.txt
_cod_data_source_block           compound2cTHF
_cod_database_code               7051788