Crystal structure of bis(trichlorodiethylamidotantalum(V) isopropylate), [TaCl3(C4H10N)(C3H7O)]2
Stephan Peter Blöß; Jürgen Nuss; Martin Jansen; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 243–; doi:

data_8102430
_publ_section_title
;
 Crystal structure of bis(trichlorodiethylamidotantalum(V)
 isopropylate), [TaCl3(C4H10N)(C3H7O)]2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              243
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C14 H34 Cl6 N2 O2 Ta2'
_chemical_formula_sum            'C14 H34 Cl6 N2 O2 Ta2'
_chemical_formula_weight         837.03
_chemical_name_systematic
bis(trichlorodiethylamidotantalum(V)isopropylate)
_chemical_properties_physical    air-sensitive
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.8090(10)
_cell_angle_beta                 86.039(2)
_cell_angle_gamma                69.8120(10)
_cell_formula_units_Z            1
_cell_length_a                   8.0083(6)
_cell_length_b                   8.8582(7)
_cell_length_c                   10.7360(8)
_cell_measurement_reflns_used    5230
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.17
_cell_measurement_theta_min      2.64
_cell_volume                     660.22(9)
_computing_cell_refinement       'SAINT (Bruker AXS)'
_computing_data_collection       'SMART (Bruker AXS)'
_computing_data_reduction        'SAINT (Bruker AXS)'
_computing_molecular_graphics    'ATOMS 6.3 [5]'
_computing_structure_refinement  'SHELXL-97 [4]'
_computing_structure_solution    'SHELXS-97 [3]'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SMART APEX I, Bruker AXS'
_diffrn_measurement_method       \wscan
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19746
_diffrn_reflns_theta_full        34.20
_diffrn_reflns_theta_max         34.20
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    8.899
_exptl_absorpt_correction_T_max  0.1754
_exptl_absorpt_correction_T_min  0.1250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
semi empirical absorption correction with SADABS,
G.M. Sheldrick, SADABS, Version 2008/1, University of G\"ottingen. Germany. 
;
_exptl_crystal_colour            honey-yellow
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         3.730
_refine_diff_density_min         -3.202
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         5389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0337P)^2^+1.5467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                5187
_reflns_number_total             5389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2551.cff
_cod_data_source_block           blo17b_m
_cod_database_code               8102430