Dichloro(isopropylamido)bis(isopropylamine)(isopropylimido)tantalum(V), a monomeric Ta^V^ compound with imido, amido and amino moieties
Matthew C. Burland; Tara Y. Meyer; Steven J. Geib; Acta Crystallographica Section C 59 (2003) m46–m48; doi:10.1107/S0108270102022072

data_2013133
_publ_section_title
;
 Dichloro(isopropylamido)bis(isopropylamine)(isopropylimido)tantalum(V),
 a monomeric Ta^V^ compound with imido, amido and amino moieties
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m46
_journal_page_last               m48
_journal_paper_doi               10.1107/S0108270102022072
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ta(C~3~H~7~N)(C~3~H~8~N)(C~3~H~9~N)~2~Cl~2~]'
_chemical_formula_moiety         'C12 H33 Cl2 N4 Ta'
_chemical_formula_sum            'C12 H33 Cl2 N4 Ta'
_chemical_formula_weight         485.27
_chemical_name_systematic
;
Isopropylimidoisopropyamido-bis(isopropylamine)dichlorotantalum(V)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                95.04(3)
_cell_angle_beta                 111.77(3)
_cell_angle_gamma                113.46(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5970(19)
_cell_length_b                   10.073(2)
_cell_length_c                   12.755(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      10
_cell_volume                     1009.5(6)
_computing_cell_refinement       'Siemens P3/PC (Siemens 1990)'
_computing_data_collection       'Siemens P3/PC (Siemens 1990)'
_computing_data_reduction        'SHELXTL (version 5.10) (Sheldrick, 1997a)'
_computing_molecular_graphics    'PLATON (Spek 2002)'
_computing_publication_material  'SHELXTL (version 5.10) (Sheldrick 1997a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      210.00(10)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens P3'
_diffrn_measurement_method       '\w scans'
_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  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4079
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.704
_exptl_absorpt_correction_T_max  0.450
_exptl_absorpt_correction_T_min  0.182
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.443
_refine_diff_density_min         -1.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3528
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0639P)^2^+2.1304P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                3098
_reflns_number_total             3528
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1670.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Psi-scan'
changed to 'psi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2013133
_cod_database_fobs_code          2013133