Near Linear Ta−H−B Geometry: [TaCl2(η-C5Me5){κ3-H,S,S′-H2B(methimazolyl)2}]
Hill, Anthony F.; Smith, Matthew K.; Wagler, Jörg; Organometallics 27 (2008) 2137–; doi:10.1021/om7008099

data_4070596
_publ_section_title
;
 Near Linear Ta&#x2212;H&#x2212;B Geometry:
 [TaCl2(\h-C5Me5){\k3-H,S,S&#x2032;-H2B(methimazolyl)2}]
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2137
_journal_paper_doi               10.1021/om7008099
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C18 H27 B Cl2 N4 S2 Ta, C4 H8 O'
_chemical_formula_sum            'C22 H35 B Cl2 N4 O S2 Ta'
_chemical_formula_weight         698.32
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 94.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5960(17)
_cell_length_b                   14.522(3)
_cell_length_c                   11.155(2)
_cell_measurement_temperature    173(2)
_cell_volume                     1387.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'phi and omega 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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18873
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    4.327
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.031
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0093(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2542
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0435P)^2^+3.2980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                2383
_reflns_number_total             2542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7008099-file001.cif
_cod_data_source_block           mks43new
_cod_original_sg_symbol_Hall     -P2yb
_cod_original_sg_symbol_H-M      P21/m
_cod_database_code               4070596