Organometallic Tantalum Tris(methimazolyl)borato Complexes: [Ta(η2-RC⋮CR)Cl2{HB(mt)3}] (R = Ph, Et; mt = methimazolyl)
Hill, Anthony F.; Smith, Matthew K.; Organometallics 26 (2007) 4688–; doi:10.1021/om700615w

data_4073773
_publ_section_title
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 Organometallic Tantalum Tris(methimazolyl)borato Complexes:&#x00A0;
 [Ta(\h2-RC&#x22EE;CR)Cl2{HB(mt)3}] (R = Ph, Et; mt = methimazolyl)
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_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4688
_journal_paper_doi               10.1021/om700615w
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C29 H32 B Cl7.5 N6 S3 Ta'
_chemical_formula_weight         1018.42
_chemical_name_systematic
;
 ?
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4900(19)
_cell_length_b                   17.456(4)
_cell_length_c                   23.418(5)
_cell_measurement_reflns_used    75708
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.91
_cell_volume                     3879.4(14)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        'X -Seed'
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'Microsoft Office 2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ' \f and \w scans with CCD '
_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  0.0955
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30985
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.543
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2006
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.136
_refine_diff_density_max         2.072
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6828
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+27.3550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                5327
_reflns_number_total             6828
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700615w-file002.cif
_cod_data_source_block           c:mks35
_cod_original_cell_volume        3879.4(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C29 H32 B Cl7.50 N6 S3 Ta'
_cod_database_code               4073773