Oxygen extrusion from amidate ligands to generate terminal Ta[double bond, length as m-dash]O units under reducing conditions. How to successfully use amidate ligands in dinitrogen coordination chemistry.
Horrillo-Martinez, Patricia; Patrick, Brian O.; Schafer, Laurel L.; Fryzuk, Michael D.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 1609–1616; doi:10.1039/c1dt11595b

data_7017869
_publ_section_title
;
 Oxygen extrusion from amidate ligands to generate terminal Ta[double
 bond, length as m-dash]O units under reducing conditions. How to
 successfully use amidate ligands in dinitrogen coordination chemistry.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1609
_journal_page_last               1616
_journal_paper_doi               10.1039/c1dt11595b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C23 H33 Cl3 N O Ta'
_chemical_formula_sum            'C23 H33 Cl3 N O Ta'
_chemical_formula_weight         626.80
_chemical_name_common
;
Trichlorido(eta5-pentamethylcyclopendienyl) (eta3-N-2,6-
dimethylphenyl(tert-butyl)amidate)tantalum
;
_chemical_name_systematic
;
Trichlorido(eta5-pentamethylcyclopendienyl)
(eta3-N-2,6-dimethylphenyl(tert-butyl)amidate)tantalum
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.859(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.665(2)
_cell_length_b                   15.049(3)
_cell_length_c                   28.516(5)
_cell_measurement_reflns_used    9761
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      29.967
_cell_measurement_theta_min      2.476
_cell_volume                     4916.2(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            87918
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    4.812
_exptl_absorpt_correction_T_max  0.236
_exptl_absorpt_correction_T_min  0.152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         4.243
_refine_diff_density_min         -5.498
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.267
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         14191
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.267
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+164.1585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                12220
_reflns_number_total             14191
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1dt11595b.txt
_cod_data_source_block           ls219_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4916.2(15)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7017869