Amine, Amido, and Imido Complexes of Tantalum Supported by a Pyridine-Linked Bis(phenolate) Pincer Ligand: Ta‒N π-Bonding Influences Pincer Ligand Geometry
Tonks, Ian A.; Henling, Larry M.; Day, Michael W.; Bercaw, John E.; Inorganic Chemistry 48 (2009) 5096–5105; doi:10.1021/ic802234x

data_4302274
_publ_section_title
;
 Amine, Amido, and Imido Complexes of Tantalum Supported by a Pyridine-Linked
 Bis(phenolate) Pincer Ligand: Ta--N \p-Bonding Influences Pincer Ligand
 Geometry
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_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5096
_journal_page_last               5105
_journal_paper_doi               10.1021/ic802234x
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C41 H55 Cl N3 O2 Ta'
_chemical_formula_sum            'C41 H55 Cl N3 O2 Ta'
_chemical_formula_weight         838.28
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.804(3)
_cell_angle_beta                 89.355(3)
_cell_angle_gamma                81.578(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9628(5)
_cell_length_b                   10.6118(5)
_cell_length_c                   18.9240(9)
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_cell_volume                     1953.54(17)
_computing_cell_refinement       'Bruker SAINT-Plus v7.34A'
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_computing_data_reduction        'Bruker SAINT-Plus v7.34A'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
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_exptl_crystal_description       Block
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_ref         0.0462
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802234x_si_002_5.cif
_cod_data_source_block           complex4
_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.

'_refine_ls_weighting_scheme' value 'Sigma' changed to
'sigma' 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:

'_atom_sites_solution_primary' value 'Direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Difference Fourier map' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
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_cod_original_cell_volume        1953.54(16)
_cod_database_code               4302274