Synthesis, Characterization, and X-ray Molecular Structure of Tantalum CCC-N-Heterocyclic Carbene (CCC-NHC) Pincer Complexes with Imidazole- and Triazole-Based Ligands
Helgert, Theodore R.; Hollis, T. Keith; Oliver, Allen G.; Valle, Henry U.; Wu, Yunshan; Webster, Charles Edwin; Organometallics 33 (2014) 952–; doi:10.1021/om401063e

data_4082371
_publ_section_title
;
 Synthesis, Characterization, and X-ray Molecular Structure of Tantalum
 CCC-N-Heterocyclic Carbene (CCC-NHC) Pincer Complexes with Imidazole- and
 Triazole-Based Ligands
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              952
_journal_paper_doi               10.1021/om401063e
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C26 H42 I N6 Ta'
_chemical_formula_weight         746.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.1710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3180(5)
_cell_length_b                   14.0456(4)
_cell_length_c                   14.6775(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2939.70(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.4071
_diffrn_reflns_av_sigmaI/netI    0.2080
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22343
_diffrn_reflns_theta_full        69.31
_diffrn_reflns_theta_max         69.31
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    15.322
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_refine_diff_density_max         7.251
_refine_diff_density_min         -8.366
_refine_diff_density_rms         0.855
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.501
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.501
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.1444
_refine_ls_shift/su_max          0.357
_refine_ls_shift/su_mean         0.058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3719
_refine_ls_wR_factor_ref         0.3960
_reflns_number_gt                4697
_reflns_number_total             5281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om401063e_si_002.cif
_cod_data_source_block           th_5_288_0m
_cod_database_code               4082371