#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013133.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2013133
loop_
_publ_author_name
'Matthew C. Burland'
'Tara Y. Meyer'
'Steven J. Geib'
_publ_section_title
;
Isopropylimidoisopropyamido-bis(isopropylamine)dichlorotantalum(V),
a monomeric Ta^V^ compound with imido, amido and bis(amino) moieties
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m46
_journal_page_last               m48
_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
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_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_temperature    210(2)
_cell_volume                     1009.5(6)
_diffrn_ambient_temperature      210.00(10)
_exptl_crystal_density_diffrn    1.596
_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 
;
_cod_database_code               2013133
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ta 0.48688(4) 0.75452(4) 0.14669(3) 0.03003(14) Uani d . 1 A . Ta
Cl1 0.5564(3) 0.7808(2) -0.03389(19) 0.0383(5) Uani d . 1 . . Cl
Cl2 0.2364(3) 0.5145(2) 0.0052(2) 0.0447(5) Uani d . 1 . . Cl
N1 0.4401(10) 0.7437(9) 0.2678(7) 0.0453(18) Uani d . 1 . . N
N2 0.6992(9) 0.9446(8) 0.2199(6) 0.0425(17) Uani d D 1 . . N
H2 0.7431 0.9689 0.1723 0.051 Uiso calc R 1 A . H
N3 0.3155(9) 0.8502(8) 0.0502(7) 0.0371(16) Uani d . 1 . . N
H3A 0.3806 0.9501 0.0679 0.045 Uiso calc R 1 A . H
H3B 0.2789 0.8128 -0.0271 0.045 Uiso calc R 1 . . H
N4 0.6142(8) 0.6068(8) 0.1716(6) 0.0355(15) Uani d D 1 . . N
H4A 0.5324 0.5106 0.1376 0.043 Uiso calc R 1 A . H
H4B 0.6763 0.6268 0.1313 0.043 Uiso calc R 1 . . H
C1 0.3827(14) 0.7259(12) 0.3581(10) 0.068(3) Uani d D 1 . . C
H1 0.3313 0.7926 0.3586 0.082 Uiso calc R 1 . . H
C2 0.2439(17) 0.5659(13) 0.3255(12) 0.088(4) Uani d D 1 . . C
H2A 0.1748 0.5313 0.2420 0.133 Uiso calc R 1 . . H
H2B 0.1751 0.5637 0.3646 0.133 Uiso calc R 1 . . H
H2C 0.2943 0.5014 0.3491 0.133 Uiso calc R 1 . . H
C3 0.5286(17) 0.775(2) 0.4788(11) 0.119(7) Uani d D 1 . . C
H3C 0.5564 0.6948 0.4914 0.178 Uiso calc R 1 . . H
H3D 0.4965 0.8014 0.5373 0.178 Uiso calc R 1 . . H
H3E 0.6254 0.8616 0.4841 0.178 Uiso calc R 1 . . H
C4 0.802(2) 1.056(2) 0.3366(15) 0.055(3) Uani d PD 0.50 A -1 C
H4 0.7607 1.0167 0.3925 0.066 Uiso calc PR 0.50 A -1 H
C5 0.983(2) 1.080(3) 0.375(4) 0.078(11) Uani d PD 0.50 A -1 C
H5A 0.9845 0.9855 0.3777 0.117 Uiso calc PR 0.50 A -1 H
H5B 1.0551 1.1503 0.4514 0.117 Uiso calc PR 0.50 A -1 H
H5C 1.0227 1.1184 0.3198 0.117 Uiso calc PR 0.50 A -1 H
C6 0.787(4) 1.199(3) 0.324(3) 0.090(12) Uani d PD 0.50 A -1 C
H6A 0.6716 1.1788 0.3004 0.135 Uiso calc PR 0.50 A -1 H
H6B 0.8209 1.2336 0.2649 0.135 Uiso calc PR 0.50 A -1 H
H6C 0.8590 1.2758 0.3973 0.135 Uiso calc PR 0.50 A -1 H
C4' 0.802(3) 1.057(3) 0.3364(16) 0.055(3) Uani d PD 0.50 A -2 C
H4' 0.8056 0.9970 0.3930 0.066 Uiso calc PR 0.50 A -2 H
C5' 0.986(3) 1.150(4) 0.362(4) 0.13(2) Uani d PD 0.50 A -2 C
H5D 1.0260 1.0860 0.3365 0.193 Uiso calc PR 0.50 A -2 H
H5E 1.0533 1.1980 0.4444 0.193 Uiso calc PR 0.50 A -2 H
H5F 0.9943 1.2256 0.3198 0.193 Uiso calc PR 0.50 A -2 H
C6' 0.721(5) 1.149(4) 0.363(4) 0.16(3) Uani d PD 0.50 A -2 C
H6D 0.6095 1.0831 0.3522 0.244 Uiso calc PR 0.50 A -2 H
H6E 0.7143 1.2116 0.3103 0.244 Uiso calc PR 0.50 A -2 H
H6F 0.7890 1.2114 0.4424 0.244 Uiso calc PR 0.50 A -2 H
C7 0.1630(10) 0.8274(10) 0.0684(8) 0.050(3) Uani d D 1 A . C
H7 0.1173 0.7291 0.0836 0.060 Uiso calc R 1 . . H
C8 0.2188(16) 0.9487(12) 0.1763(9) 0.072(4) Uani d D 1 . . C
H8A 0.3242 0.9633 0.2365 0.108 Uiso calc R 1 A . H
H8B 0.1340 0.9181 0.2045 0.108 Uiso calc R 1 . . H
H8C 0.2332 1.0412 0.1560 0.108 Uiso calc R 1 . . H
C9 0.0282(13) 0.8269(14) -0.0418(10) 0.072(4) Uani d D 1 . . C
H9A 0.0691 0.9239 -0.0561 0.109 Uiso calc R 1 A . H
H9B -0.0724 0.8048 -0.0319 0.109 Uiso calc R 1 . . H
H9C 0.0023 0.7515 -0.1074 0.109 Uiso calc R 1 . . H
C10 0.726(2) 0.616(3) 0.2924(12) 0.047(3) Uani d PD 0.50 A -1 C
H10 0.7652 0.7148 0.3437 0.057 Uiso calc PR 0.50 A -1 H
C11 0.619(3) 0.496(2) 0.3330(19) 0.057(6) Uani d PD 0.50 A -1 C
H11A 0.5276 0.5134 0.3325 0.086 Uiso calc PR 0.50 A -1 H
H11B 0.6884 0.4994 0.4112 0.086 Uiso calc PR 0.50 A -1 H
H11C 0.5740 0.3986 0.2811 0.086 Uiso calc PR 0.50 A -1 H
C12 0.880(2) 0.603(3) 0.296(2) 0.071(7) Uani d PD 0.50 A -1 C
H12A 0.9435 0.6834 0.2721 0.106 Uiso calc PR 0.50 A -1 H
H12B 0.8432 0.5080 0.2445 0.106 Uiso calc PR 0.50 A -1 H
H12C 0.9494 0.6082 0.3751 0.106 Uiso calc PR 0.50 A -1 H
C10' 0.7534(19) 0.646(3) 0.2899(13) 0.047(3) Uani d PD 0.50 A -2 C
H10' 0.7347 0.7004 0.3464 0.057 Uiso calc PR 0.50 A -2 H
C11' 0.752(4) 0.505(3) 0.325(3) 0.114(14) Uani d PD 0.50 A -2 C
H11D 0.6445 0.4439 0.3233 0.172 Uiso calc PR 0.50 A -2 H
H11E 0.8408 0.5333 0.4026 0.172 Uiso calc PR 0.50 A -2 H
H11F 0.7697 0.4491 0.2705 0.172 Uiso calc PR 0.50 A -2 H
C12' 0.921(2) 0.751(3) 0.292(2) 0.072(7) Uani d PD 0.50 A -2 C
H12D 0.9135 0.8374 0.2682 0.108 Uiso calc PR 0.50 A -2 H
H12E 0.9434 0.6996 0.2384 0.108 Uiso calc PR 0.50 A -2 H
H12F 1.0104 0.7840 0.3697 0.108 Uiso calc PR 0.50 A -2 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ta 0.0323(2) 0.02502(19) 0.0349(2) 0.01388(14) 0.01641(15) 0.00899(13)
Cl1 0.0457(12) 0.0326(10) 0.0431(12) 0.0177(9) 0.0260(10) 0.0142(9)
Cl2 0.0347(11) 0.0286(10) 0.0613(14) 0.0073(9) 0.0215(10) 0.0058(10)
N1 0.051(5) 0.039(4) 0.053(5) 0.025(4) 0.025(4) 0.016(4)
N2 0.037(4) 0.041(4) 0.034(4) 0.013(3) 0.008(3) 0.005(3)
N3 0.041(4) 0.036(4) 0.045(4) 0.023(3) 0.022(4) 0.016(3)
N4 0.036(4) 0.032(4) 0.036(4) 0.015(3) 0.014(3) 0.009(3)
C1 0.096(9) 0.073(8) 0.076(8) 0.051(7) 0.063(8) 0.032(7)
C2 0.101(11) 0.088(10) 0.087(10) 0.030(9) 0.063(9) 0.042(9)
C3 0.094(12) 0.167(19) 0.065(10) 0.027(12) 0.042(9) 0.030(11)
C4 0.054(6) 0.040(5) 0.035(5) 0.003(5) 0.009(5) -0.009(4)
C5 0.060(19) 0.044(17) 0.07(2) 0.011(15) -0.011(15) -0.003(17)
C6 0.12(3) 0.054(17) 0.05(2) 0.037(18) 0.002(18) -0.015(14)
C4' 0.054(6) 0.040(5) 0.035(5) 0.003(5) 0.009(5) -0.009(4)
C5' 0.08(2) 0.10(3) 0.07(3) -0.05(2) 0.03(2) -0.07(3)
C6' 0.21(6) 0.12(4) 0.10(4) 0.14(4) -0.04(3) -0.05(3)
C7 0.034(5) 0.042(5) 0.091(8) 0.023(4) 0.036(5) 0.037(5)
C8 0.112(11) 0.079(8) 0.093(10) 0.072(8) 0.077(9) 0.049(7)
C9 0.043(6) 0.067(8) 0.110(11) 0.029(6) 0.030(7) 0.042(8)
C10 0.057(8) 0.055(10) 0.034(5) 0.034(7) 0.016(5) 0.015(5)
C11 0.102(19) 0.050(12) 0.044(12) 0.045(13) 0.041(13) 0.027(10)
C12 0.051(14) 0.088(19) 0.068(16) 0.040(14) 0.013(12) 0.020(14)
C10' 0.057(8) 0.055(10) 0.034(5) 0.034(7) 0.016(5) 0.015(5)
C11' 0.16(4) 0.09(2) 0.048(17) 0.06(3) 0.00(2) 0.024(16)
C12' 0.028(10) 0.11(2) 0.041(12) 0.021(12) -0.002(9) -0.003(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ta Cl1 . 2.632(2) y
Ta Cl2 . 2.504(3) y
Ta N1 . 1.763(8) y
Ta N2 . 1.964(7) y
Ta N3 . 2.262(7) y
Ta N4 . 2.247(7) y
N1 C1 . 1.446(13) ?
N2 C4' . 1.478(10) ?
N2 C4 . 1.479(10) ?
N2 H2 . 0.86 ?
N3 C7 . 1.498(11) ?
N3 H3A . 0.90 ?
N3 H3B . 0.90 ?
N4 C10 . 1.482(10) ?
N4 C10' . 1.483(10) ?
N4 H4A . 0.90 ?
N4 H4B . 0.90 ?
C1 C3 . 1.513(9) ?
C1 C2 . 1.519(9) ?
C1 H1 . 0.98 ?
C2 H2A . 0.96 ?
C2 H2B . 0.96 ?
C2 H2C . 0.96 ?
C3 H3C . 0.96 ?
C3 H3D . 0.96 ?
C3 H3E . 0.96 ?
C4 C5 . 1.523(10) ?
C4 C6 . 1.523(10) ?
C4 H4 . 0.98 ?
C5 H5A . 0.96 ?
C5 H5B . 0.96 ?
C5 H5C . 0.96 ?
C6 H6A . 0.96 ?
C6 H6B . 0.96 ?
C6 H6C . 0.96 ?
C4' C6' . 1.51(4) ?
C4' C5' . 1.52(4) ?
C4' H4' . 0.98 ?
C5' H5D . 0.96 ?
C5' H5E . 0.96 ?
C5' H5F . 0.96 ?
C6' H6D . 0.96 ?
C6' H6E . 0.96 ?
C6' H6F . 0.96 ?
C7 C9 . 1.515(8) ?
C7 C8 . 1.519(8) ?
C7 H7 . 0.98 ?
C8 H8A . 0.96 ?
C8 H8B . 0.96 ?
C8 H8C . 0.96 ?
C9 H9A . 0.96 ?
C9 H9B . 0.96 ?
C9 H9C . 0.96 ?
C10 C11 . 1.517(10) ?
C10 C12 . 1.519(10) ?
C10 H10 . 0.98 ?
C11 H11A . 0.96 ?
C11 H11B . 0.96 ?
C11 H11C . 0.96 ?
C12 H12A . 0.96 ?
C12 H12B . 0.96 ?
C12 H12C . 0.96 ?
C10' C11' . 1.517(10) ?
C10' C12' . 1.523(10) ?
C10' H10' . 0.98 ?
C11' H11D . 0.96 ?
C11' H11E . 0.96 ?
C11' H11F . 0.96 ?
C12' H12D . 0.96 ?
C12' H12E . 0.96 ?
C12' H12F . 0.96 ?