[Bis(4-methyl-1,3-thiazol-2-yl-κ<i>N</i>)methane]tricarbonyldichloridotungsten(II)
Strasser, Christoph E.; Cronje, Stephanie; Raubenheimer, Helgard G.; Acta Crystallographica Section E 67 (2011) m1460–; doi:10.1107/S1600536811038104

data_2232037
_publ_section_title
;
 [Bis(4-methyl-1,3-thiazol-2-yl-\k<i>N</i>)methane]tricarbonyldichloridotungsten(II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1460
_journal_paper_doi               10.1107/S1600536811038104
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[W Cl2 (C9 H10 N2 S2) (C O)3]'
_chemical_formula_moiety         'C12 H10 Cl2 N2 O3 S2 W'
_chemical_formula_sum            'C12 H10 Cl2 N2 O3 S2 W'
_chemical_formula_weight         549.10
_chemical_name_common
dichlorotricarbonyl[bis(4-methylthiazol-2-yl)methane]tungsten(II)
_chemical_name_systematic
;
[Bis(4-methyl-1,3-thiazol-2-yl-
\k<i>N</i>)methane]tricarbonyldichloridotungsten(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.550(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6876(17)
_cell_length_b                   12.912(2)
_cell_length_c                   14.851(3)
_cell_measurement_reflns_used    2900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.436
_cell_measurement_theta_min      2.848
_cell_volume                     1604.9(5)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2003)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2002)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2003)'
_computing_molecular_graphics
'<i>X-SEED</i> (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material
'<i>X-SEED</i> (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX CCD'
_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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9133
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         2.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.80
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.923
_refine_diff_density_min         -2.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0410P)^2^+16.6008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                2843
_reflns_number_total             3310
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2300.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232037
_cod_database_fobs_code          2232037