#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$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
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  m46
_journal_page_last  m48
_publ_section_title
;
Isopropylimidoisopropyamido-bis(isopropylamine)dichlorotantalum(V),
a monomeric Ta^V^ compound with imido, amido and bis(amino) moieties
;
loop_
_publ_author_name
  "Matthew C. Burland"
  "Tara Y. Meyer"
  "Steven J. Geib"
_chemical_formula_moiety  'C12 H33 Cl2 N4 Ta'
_chemical_formula_sum  'C12 H33 Cl2 N4 Ta'
_chemical_formula_iupac  '[Ta(C~3~H~7~N)(C~3~H~8~N)(C~3~H~9~N)~2~Cl~2~]'
_chemical_formula_weight  485.27
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  9.5970(19)
_cell_length_b  10.073(2)
_cell_length_c  12.755(3)
_cell_angle_alpha  95.04(3)
_cell_angle_beta  111.77(3)
_cell_angle_gamma  113.46(3)
_cell_volume  1009.5(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  210(2)
_exptl_crystal_density_diffrn  1.596
_diffrn_ambient_temperature  210.00(10)
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 ?
_cod_database_code 2013133