Evidence for Strong Tantalum-to-Boron Dative Interactions in (silox)3Ta(BH3) and (silox)3Ta(η2-B,Cl-BCl2Ph) (silox =tBu3SiO)1
Jeffrey B. Bonanno; Thomas P. Henry; Peter T. Wolczanski; Aaron W. Pierpont; Thomas R. Cundari; Inorganic Chemistry 46 (2007) 1222–1232; doi:10.1021/ic0616885

data_4307154
_publ_section_title
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Evidence for Strong Tantalum-to-Boron Dative Interactions in
(silox)3Ta(BH3) and (silox)3Ta(\h2-B,Cl-BCl2Ph) (silox =tBu3SiO)1
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1222
_journal_page_last               1232
_journal_paper_doi               10.1021/ic0616885
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C42 H86 B Cl2 O3 Si3 Ta'
_chemical_formula_weight         986.04
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_atom_sites_solution_primary     direct
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_cell_length_b                   13.1990(10)
_cell_length_c                   17.441(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      15
_cell_volume                     2508.5(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  'Siemens CIFTAB'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%        0
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_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
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_exptl_crystal_density_meas      ?
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_refine_ls_extinction_method     none
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'w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+7.1714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         0.1047
_reflns_number_observed          6444
_reflns_number_total             7476
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0616885si20060906_042208.cif
_cod_data_source_block           ta_b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+7.1714P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0595P)^2^+7.1714P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2508.5(4)
_cod_database_code               4307154