Coordination of pyridinethiols in gold(I) complexes.
Räisänen, Minna T; Runeberg, Nino; Klinga, Martti; Nieger, Martin; Bolte, Michael; Pyykkö, Pekka; Leskelä, Markku; Repo, Timo; Inorganic chemistry 46 (2007) 9954–9960; doi:10.1021/ic700453t

data_4339657
_publ_section_title
;
 Coordination of pyridinethiols in gold(I) complexes.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9954
_journal_page_last               9960
_journal_paper_doi               10.1021/ic700453t
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C10 H10 Au  N2  S2, H2 O, Cl'
_chemical_formula_sum            'C10 H12 Au Cl N2 O S2'
_chemical_formula_weight         472.75
_chemical_name_systematic
; 
 bis(pyridine-2-thionato)gold(I) chloride hydrate 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELX97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.15(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.837(1)
_cell_length_b                   13.797(1)
_cell_length_c                   6.995(1)
_cell_measurement_reflns_used    1516
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.79
_cell_volume                     1409.5(3)
_computing_cell_refinement       'COLLECT (Nonius, 2002)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'COLLECT (Nonius, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'omega & phi 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  0.0855
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9576
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    10.908
_exptl_absorpt_correction_T_max  0.35
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            light_yellow
_exptl_crystal_density_diffrn    2.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.331
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                1089
_reflns_number_total             1516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700453t-file008.cif
_cod_data_source_block           cos366x
_cod_original_cell_volume        1409.4(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4339657