Bis(μ-2-<i>tert</i>-butylphenylimido-1:2κ^2^<i>N</i>:<i>N</i>)chlorido-2κ<i>Cl</i>-(diethyl ether-1κ<i>O</i>)(2η^5^-pentamethylcyclopentadienyl)lithiumtantalum(V)
Cole, Jacqueline M.; Chan, Michael C. W.; Gibson, Vernon C.; Howard, Judith A. K.; Acta Crystallographica Section E 67 (2011) m688–m689; doi:10.1107/S1600536811015650

data_2230329
_publ_section_title
;
 Bis(\m-2-<i>tert</i>-butylphenylimido-1:2\k^2^<i>N</i>:<i>N</i>)chlorido-2\k<i>Cl</i>-(diethyl
 ether-1\k<i>O</i>)(2\h^5^-pentamethylcyclopentadienyl)lithiumtantalum(V)
;
_journal_coeditor_code           HB5832
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m688
_journal_page_last               m689
_journal_paper_doi               10.1107/S1600536811015650
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Li Ta (C10 H15) (C10 H13 N)2 Cl (C4 H10 O)]'
_chemical_formula_moiety         'C34 H51 Cl Li N2 O Ta'
_chemical_formula_sum            'C34 H51 Cl Li N2 O Ta'
_chemical_formula_weight         727.11
_chemical_name_systematic
;
Bis(\m-2-<i>tert</i>-butylphenylimido-1:2\k^2^<i>N</i>:<i>N</i>)chlorido-
2\k<i>Cl</i>-(diethyl ether-1\k<i>O</i>)(2\h^5^-
pentamethylcyclopentadienyl)lithiumtantalum(V)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.5365(12)
_cell_length_b                   16.3544(10)
_cell_length_c                   21.3272(13)
_cell_measurement_reflns_used    498
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.05
_cell_measurement_theta_min      3.96
_cell_volume                     6814.2(7)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXL93 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       \w
_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  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24495
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.331
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Siemens, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.292
_refine_diff_density_min         -0.947
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4848
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0141P)^2^+61.7377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                4792
_reflns_number_total             4848
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5832.cif
_cod_data_source_block           I
_cod_database_code               2230329
_cod_database_fobs_code          2230329