Reactions of a Borataalkene Ligand at Tantalocene Centers: Isonitrile Insertion into the B−C Bond of the [CH2B(C6F5)2] Ligand via the η1Bonding Mode
Cook, Kevin S.; Piers, Warren E.; Hayes, Paul G.; Parvez, Masood; Organometallics 21 (2002) 2422–; doi:10.1021/om020145+

data_4084052
_publ_contact_author
;
MASOOD PARVEZ
DEPARTMENT OF CHEMISTRY
UNIVERSITY OF CALGARY
CALGARY, ALBETRA
CANADA T2N 1N4
;
_publ_section_title
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 Reactions of a Borataalkene Ligand at Tantalocene Centers:&#x00A0;
 Isonitrile Insertion into the B&#x2212;C Bond of the [CH2B(C6F5)2] Ligand
 via the \h1Bonding Mode
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2422
_journal_paper_doi               10.1021/om020145+
_journal_volume                  21
_journal_year                    2002
_chemical_formula_moiety         'C37 H34 B F10 N2 Ta '
_chemical_formula_sum            'C37 H34 B F10 N2 Ta'
_chemical_formula_weight         888.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Nov 22 2000'
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90
_cell_angle_beta                 98.36(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.666(3)
_cell_length_b                   18.668(4)
_cell_length_c                   15.406(3)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      8.3
_cell_measurement_theta_min      7.5
_cell_volume                     3319.5(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution    'direct methods'
_diffrn_ambient_temperature      170(2)
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.07127
_diffrn_orient_matrix_UB_12      -0.00778
_diffrn_orient_matrix_UB_13      -0.02784
_diffrn_orient_matrix_UB_21      0.01440
_diffrn_orient_matrix_UB_22      0.05282
_diffrn_orient_matrix_UB_23      0.00083
_diffrn_orient_matrix_UB_31      0.04711
_diffrn_orient_matrix_UB_32      -0.00438
_diffrn_orient_matrix_UB_33      0.05940
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.10727
_diffrn_reflns_av_sigmaI/netI    0.060
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6382
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        -0.61
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.394
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            red
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_exptl_crystal_size_max          0.45
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_refine_diff_density_max         0.91
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.525
_refine_ls_hydrogen_treatment    noref
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_refine_ls_R_factor_obs          0.0304
_refine_ls_shift/esd_max         0.0017
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00005|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0295
_refine_ls_wR_factor_obs         0.0295
_reflns_number_observed          3831
_reflns_number_total             6070
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            om020145%2B.cif
_cod_data_source_block           Kevin-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00005|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00005|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3319.4(12)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C37 H34 B F10 N2 Ta '
_cod_database_code               4084052