Crystal structure of bis(trichloro-bis(diethylamido)tantalum(V)), [TaCl3(C4H10N)2]2
Stephan Peter Blöß; Jürgen Nuss; Martin Jansen; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 499–; doi:

data_8102488
_publ_section_title
;
 Crystal structure of bis(trichloro-bis(diethylamido)tantalum(V)),
 [TaCl3(C4H10N)2]2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              499
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C16 H40 Cl6 N4 Ta2 '
_chemical_formula_sum            'C8 H20 Cl3 N2 Ta'
_chemical_formula_weight         431.56
_chemical_name_systematic        bis(trichloro-bis(diethylamido)-tantalum(V))
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.7050(10)
_cell_angle_beta                 87.7900(10)
_cell_angle_gamma                87.3350(10)
_cell_formula_units_Z            4
_cell_length_a                   9.1629(6)
_cell_length_b                   10.9357(7)
_cell_length_c                   14.1722(9)
_cell_measurement_reflns_used    8063
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.07
_cell_measurement_theta_min      2.68
_cell_volume                     1409.20(16)
_computing_cell_refinement       'SAINT32 (Bruker AXS)'
_computing_data_collection       'SMART32 (Bruker AXS)'
_computing_data_reduction        'SAINT32 (Bruker AXS)'
_computing_molecular_graphics    'ATOMS (Dowty, 2008) [9]'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 [8]'
_computing_structure_solution    'SHELXS-97 [7]'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       '3-circle goniometer'
_diffrn_measurement_device_type  'SMART APEX I, Bruker AXS'
_diffrn_measurement_method       \wscans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22085
_diffrn_reflns_theta_full        34.06
_diffrn_reflns_theta_max         34.06
_diffrn_reflns_theta_min         1.45
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.339
_exptl_absorpt_correction_T_max  0.287
_exptl_absorpt_correction_T_min  0.147
_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            red
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.616
_refine_diff_density_min         -1.426
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         11238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+1.2848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                10717
_reflns_number_total             11238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2678.cff
_cod_data_source_block           blo25_m
_cod_database_code               8102488