Reaction of (Bisimido)niobium(V) Complexes with Organic Azides: [3 + 2] Cycloaddition and Reversible Cleavage of β-Diketiminato Ligands Involving Nitrene Transfer.
Obenhuber, Andreas H.; Gianetti, Thomas L.; Berrebi, Xavier; Bergman, Robert G.; Arnold, John; Journal of the American Chemical Society 136 (2014) 2994–; doi:10.1021/ja413194z

data_4120628
_publ_section_title
;
 Reaction of (Bisimido)niobium(V) Complexes with Organic Azides: [3 + 2]
 Cycloaddition and Reversible Cleavage of \b-Diketiminato Ligands
 Involving Nitrene Transfer.
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_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2994
_journal_paper_doi               10.1021/ja413194z
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C37 H59.50 N3.50 Nb O0.50'
_chemical_formula_sum            'C37 H59.5 N3.5 Nb O0.5'
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_chemical_name_common            'Complex 2.OEt2'
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                77.313(5)
_cell_angle_beta                 85.045(5)
_cell_angle_gamma                63.691(5)
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_cell_length_a                   10.4594(11)
_cell_length_b                   11.0607(12)
_cell_length_c                   18.1995(19)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.17
_cell_volume                     1841.2(3)
_computing_cell_refinement       'Bruker APEX2 v.2011.4'
_computing_data_collection       'Bruker APEX2 v.2011.4'
_computing_data_reduction        'Bruker APEX2 v.2011.4'
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_computing_structure_refinement  SHELXL-97
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6852
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_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rode
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+1.3780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
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_reflns_number_gt                5730
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_cod_data_source_file            ja413194z_si_003.cif
_cod_data_source_block           (1)
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C37 H59.50 N3.50 Nb O0.50'
_cod_database_code               4120628