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_7017870
_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         'C25 H29 Cl3 N O Ta'
_chemical_formula_sum            'C25 H29 Cl3 N O Ta'
_chemical_formula_weight         646.79
_chemical_name_common
;
Trichlorido(eta5-pentamethylcyclopendienyl)(eta3-N-2,6-
dimethylphenyl(phenyl) amidate)tantalum
;
_chemical_name_systematic
;
Trichlorido(eta5-pentamethylcyclopendienyl)(eta3-N-2,6-dimethylphenyl(phenyl)
amidate)tantalum
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.859(5)
_cell_angle_beta                 90.822(5)
_cell_angle_gamma                109.198(5)
_cell_formula_units_Z            2
_cell_length_a                   8.776(5)
_cell_length_b                   12.131(5)
_cell_length_c                   12.167(5)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      27.4155
_cell_measurement_theta_min      2.4605
_cell_volume                     1215.3(10)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19180
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    4.870
_exptl_absorpt_correction_T_max  0.614
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.107
_refine_diff_density_min         -1.495
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         5498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+0.2630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                5011
_reflns_number_total             5498
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1dt11595b.txt
_cod_data_source_block           ls229_0m
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017870