Fischer-type tungsten acyl (carbeniate), carbene and carbyne complexes bearing C5-attached thiazolyl substituents: interaction with gold(i) fragments
Strasser, Christoph E.; Cronje, Stephanie; Raubenheimer, Helgard G.; New Journal of Chemistry 34 (2010) 458–; doi:10.1039/b9nj00413k

data_7053308
_publ_section_title
;
 Fischer-type tungsten acyl (carbeniate), carbene and carbyne complexes
 bearing C5-attached thiazolyl substituents: interaction with gold(i)
 fragments
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              458
_journal_paper_doi               10.1039/b9nj00413k
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'C21 H21 Au Cl2 N4 O2 S W, 0.5(C4 H8 O)'
_chemical_formula_sum            'C23 H25 Au Cl2 N4 O2.5 S W'
_chemical_formula_weight         881.25
_chemical_name_common
;
cis-dicarbonyl-2kappa$2!C-dichloro-1kappa,2kappa-(mu-(2-(1-
piperidinyl)thiazol-5-yl)methylidyne-1kappaC$1!:2kappaC$1!)
bis(pyridine-2kappaN)goldtungsten(Au---W) hemi-tetrahydrofuran solvate
;
_chemical_name_systematic
;cis-dicarbonyl-2\k^2^C-dichloro-1\k,2\k-{\m-[2-(1-
piperidinyl)thiazol-5-yl]methylidyne-1\kC^1^:2\kC^1^}
bis(pyridine-2\kN)goldtungsten(Au---W)
hemi-tetrahydrofuran solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.039(2)
_cell_angle_beta                 83.042(2)
_cell_angle_gamma                69.143(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6030(14)
_cell_length_b                   11.8806(16)
_cell_length_c                   11.9320(16)
_cell_measurement_reflns_used    3219
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.623
_cell_measurement_theta_min      2.188
_cell_volume                     1320.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  X-Seed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14111
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.208
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_platon_squeeze_details          'Spek, 2003'
_refine_diff_density_max         2.242
_refine_diff_density_min         -2.976
_refine_diff_density_rms         0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5400
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+1.0394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                4425
_reflns_number_total             5400
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b9nj00413k.txt
_cod_data_source_block           Compound-7
_cod_original_formula_sum        'C23 H25 Au Cl2 N4 O2.50 S W'
_cod_database_code               7053308