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_7053306
_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 Cl N4 O2 S W'
_chemical_formula_sum            'C21 H21 Cl N4 O2 S W'
_chemical_formula_weight         612.78
_chemical_melting_point          346
_chemical_name_common
;Chlorodicarbonylbis(pyridine)[2-(1-piperidinyl)thiazol-5-
ylcarbyne]tungsten(IV)'
;
_chemical_name_systematic
;cis-dicarbonylchloro{[2-(1-piperidinyl)thiazol-5-
yl]methylidyne}-cis-bis(pyridine)tungsten
;
_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                98.687(4)
_cell_angle_beta                 96.490(4)
_cell_angle_gamma                118.054(3)
_cell_formula_units_Z            2
_cell_length_a                   8.657(2)
_cell_length_b                   8.917(2)
_cell_length_c                   16.718(4)
_cell_measurement_reflns_used    7715
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.524
_cell_measurement_theta_min      2.521
_cell_volume                     1100.5(4)
_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 0.991
_diffrn_measured_fraction_theta_max 0.971
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11537
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.62
_diffrn_reflns_theta_min         2.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.490
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.535
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0401P)^2^+0.2815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                4202
_reflns_number_total             4490
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b9nj00413k.txt
_cod_data_source_block           Compound-6a
_cod_database_code               7053306