Crystal structure of (diethyl ether)-tetrachloro-dimethylamido-tantalum (V), TaCl~4~(C~2~H~6~N)(C~4~H~10~O)
Blöß, S. P.; Nuss, J.; Jansen, M.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 209–210; doi:

data_8101967
_publ_section_title
;
Crystal structure of (diethyl ether)-tetrachloro-dimethylamido-tantalum
(V), TaCl~4~(C~2~H~6~N)(C~4~H~10~O)
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              209
_journal_page_last               210
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'C6 H16 Cl4 N O Ta'
_chemical_formula_weight         440.95
_chemical_name_systematic
; 
 diethyl ether tetrachloro-dimethylamido-tantalum(V)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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                 91.717(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.975(2)
_cell_length_b                   12.4942(17)
_cell_length_c                   15.318(2)
_cell_measurement_reflns_used    7252
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.95
_cell_measurement_theta_min      2.53
_cell_volume                     2673.4(6)
_computing_cell_refinement       'SAINT32 (Bruker AXS)'
_computing_data_collection       'SMART32 (Bruker AXS)'
_computing_data_reduction        'SAINT32 (Bruker AXS)'
_computing_molecular_graphics    'ATOMS (Dowty, 2005) [6]'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXTL [5]'
_computing_structure_solution    'SHELXTL [5]'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '3-circle goniometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1061
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50720
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.990
_exptl_absorpt_correction_T_max  0.2121
_exptl_absorpt_correction_T_min  0.0938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
absorption correction with TWINABS,
G.M. Sheldrick, Bruker AXS, Inc. Madison, WI (2004). [2]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         4.734
_refine_diff_density_min         -3.452
_refine_diff_density_rms         0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         50856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1706
_reflns_number_gt                34269
_reflns_number_total             50856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1772.cff
_cod_data_source_block           blo30t_m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8101967