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_7051782
_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_formula_moiety         'C9 H6 Au Cl N3 P S3'
_chemical_formula_sum            'C9 H6 Au Cl N3 P S3'
_chemical_formula_weight         515.75
_chemical_melting_point          404
_chemical_name_common            'tris(thiazol-2-yl)phosphanegold(I) chloride'
_chemical_name_systematic        chlorido[tris(thiazol-2-yl)phosphane]gold(I)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                90.00
_cell_angle_beta                 92.3216(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.3829(1)
_cell_length_b                   16.2935(1)
_cell_length_c                   17.2073(2)
_cell_measurement_reflns_used    5560
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.272
_cell_measurement_theta_min      2.641
_cell_volume                     2908.63(5)
_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      203(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       '\w- and \f-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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21538
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.823
_exptl_absorpt_correction_T_max  0.583
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0207
_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^)+(0.0152P)^2^+5.3055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0439
_reflns_number_gt                5042
_reflns_number_total             5711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709896k.txt
_cod_data_source_block           Compound2b(i)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7051782