#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/07/8100766.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_8100766
loop_
_publ_author_name
'Polamo, Mika'
'Häμäläinen, Markku'
_publ_section_title
;
Crystal structure of bis(2,6-di(phenylamino)pyridinium) hexachlorotantalate(V) 
chloride---toluene (1/1), (C₁₇H₁₆N₃)₂(TaCl₆)Cl · C₇H₈
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              557
_journal_page_last               558
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     '(C17 H17 N3)2 (TaCl6)Cl . C7 H8'
_chemical_formula_sum            'C41 H40 Cl7 N6 Ta'
_chemical_formula_weight         1045.89
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.84(4)
_cell_angle_beta                 110.62(4)
_cell_angle_gamma                102.01(5)
_cell_formula_units_Z            2
_cell_length_a                   14.175(9)
_cell_length_b                   14.376(6)
_cell_length_c                   12.095(6)
_cell_measurement_temperature    193(2)
_cell_volume                     2163(2)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.606
_cod_database_code               8100766
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta Ta 0.248800(13) 0.755859(12) 0.429339(14) 0.03725(8) Uani 1 2 i d . . .
Cl1 Cl 0.14489(17) 0.85499(14) 0.46090(15) 0.0896(6) Uani 1 2 i d . . .
Cl2 Cl 0.20983(10) 0.77388(8) 0.23082(10) 0.0481(3) Uani 1 2 i d . . .
Cl3 Cl 0.34889(9) 0.65107(8) 0.39519(12) 0.0457(3) Uani 1 2 i d . . .
Cl4 Cl 0.28629(13) 0.73295(13) 0.62596(12) 0.0700(4) Uani 1 2 i d . . .
Cl5 Cl 0.09973(9) 0.61449(10) 0.34700(12) 0.0533(3) Uani 1 2 i d . . .
Cl6 Cl 0.39767(13) 0.89302(9) 0.50716(15) 0.0756(4) Uani 1 2 i d . . .
Cl7 Cl 0.50869(8) 0.54197(7) 0.66107(10) 0.0397(2) Uani 1 2 i d . . .
N1 N 0.2522(2) 0.4541(2) 0.4952(3) 0.0323(7) Uani 1 2 i d . . .
H1 H 0.3190 0.4838 0.5140 0.042 Uiso 1 2 i calc R . .
C2 C 0.1884(3) 0.4042(3) 0.3749(4) 0.0336(8) Uani 1 2 i d . . .
C3 C 0.0822(3) 0.3602(3) 0.3444(4) 0.0402(9) Uani 1 2 i d . . .
H3 H 0.0353 0.3248 0.2616 0.052 Uiso 1 2 i calc R . .
C4 C 0.0461(3) 0.3688(3) 0.4370(4) 0.0442(10) Uani 1 2 i d . . .
H4 H -0.0267 0.3391 0.4162 0.057 Uiso 1 2 i calc R . .
C5 C 0.1110(3) 0.4182(3) 0.5574(4) 0.0410(10) Uani 1 2 i d . . .
H5 H 0.0837 0.4237 0.6189 0.053 Uiso 1 2 i calc R . .
C6 C 0.2182(3) 0.4605(3) 0.5884(4) 0.0335(8) Uani 1 2 i d . . .
N7 N 0.2951(3) 0.5065(3) 0.7021(3) 0.0368(7) Uani 1 2 i d . . .
H7 H 0.3601 0.5252 0.7073 0.048 Uiso 1 2 i calc R . .
C8 C 0.2817(3) 0.5279(3) 0.8141(4) 0.0366(9) Uani 1 2 i d . . .
C9 C 0.3535(4) 0.5130(3) 0.9169(4) 0.0462(10) Uani 1 2 i d . . .
H9 H 0.4076 0.4861 0.9096 0.060 Uiso 1 2 i calc R . .
C10 C 0.3473(5) 0.5368(4) 1.0291(5) 0.0592(14) Uani 1 2 i d . . .
H10 H 0.3971 0.5268 1.0991 0.077 Uiso 1 2 i calc R . .
C11 C 0.2680(5) 0.5754(4) 1.0394(5) 0.0565(13) Uani 1 2 i d . . .
H11 H 0.2629 0.5914 1.1165 0.073 Uiso 1 2 i calc R . .
C12 C 0.1969(4) 0.5904(3) 0.9382(5) 0.0522(12) Uani 1 2 i d . . .
H12 H 0.1428 0.6169 0.9461 0.068 Uiso 1 2 i calc R . .
C13 C 0.2026(4) 0.5674(3) 0.8245(4) 0.0426(10) Uani 1 2 i d . . .
H13 H 0.1534 0.5785 0.7550 0.055 Uiso 1 2 i calc R . .
N14 N 0.2356(3) 0.4004(3) 0.2953(3) 0.0374(8) Uani 1 2 i d . . .
H14 H 0.3050 0.4226 0.3258 0.049 Uiso 1 2 i calc R . .
C15 C 0.1794(3) 0.3623(3) 0.1647(4) 0.0395(9) Uani 1 2 i d . . .
C16 C 0.2030(5) 0.2873(5) 0.1023(5) 0.0730(19) Uani 1 2 i d . . .
H16 H 0.2556 0.2604 0.1459 0.095 Uiso 1 2 i calc R . .
C17 C 0.1502(6) 0.2507(7) -0.0244(6) 0.103(3) Uani 1 2 i d . . .
H17 H 0.1654 0.1973 -0.0673 0.134 Uiso 1 2 i calc R . .
C18 C 0.0771(4) 0.2902(5) -0.0884(5) 0.0715(18) Uani 1 2 i d . . .
H18 H 0.0436 0.2664 -0.1758 0.093 Uiso 1 2 i calc R . .
C19 C 0.0513(4) 0.3658(4) -0.0256(5) 0.0531(12) Uani 1 2 i d . . .
H19 H -0.0020 0.3918 -0.0695 0.069 Uiso 1 2 i calc R . .
C20 C 0.1037(4) 0.4024(3) 0.1006(4) 0.0468(10) Uani 1 2 i d . . .
H20 H 0.0880 0.4552 0.1439 0.061 Uiso 1 2 i calc R . .
N21 N 0.5775(3) 0.7688(2) 0.6966(3) 0.0410(8) Uani 1 2 i d . . .
H21 H 0.5460 0.7050 0.6791 0.053 Uiso 1 2 i calc R . .
C22 C 0.6206(3) 0.7985(3) 0.6201(5) 0.0449(10) Uani 1 2 i d . . .
C23 C 0.6705(4) 0.8990(3) 0.6459(5) 0.0552(12) Uani 1 2 i d . . .
H23 H 0.7026 0.9232 0.5958 0.072 Uiso 1 2 i calc R . .
C24 C 0.6712(5) 0.9628(4) 0.7491(6) 0.0697(16) Uani 1 2 i d . . .
H24 H 0.7036 1.0319 0.7675 0.091 Uiso 1 2 i calc R . .
C25 C 0.6279(5) 0.9312(3) 0.8246(6) 0.0601(14) Uani 1 2 i d . . .
H25 H 0.6307 0.9772 0.8942 0.078 Uiso 1 2 i calc R . .
C26 C 0.5794(4) 0.8303(3) 0.7979(5) 0.0472(11) Uani 1 2 i d . . .
N27 N 0.5343(3) 0.7853(3) 0.8635(4) 0.0516(10) Uani 1 2 i d . . .
H27 H 0.5041 0.7208 0.8327 0.067 Uiso 1 2 i calc R . .
C28 C 0.5300(4) 0.8300(3) 0.9765(5) 0.0482(11) Uani 1 2 i d . . .
C29 C 0.4385(4) 0.7939(3) 0.9925(5) 0.0533(12) Uani 1 2 i d . . .
H29 H 0.3798 0.7446 0.9269 0.069 Uiso 1 2 i calc R . .
C30 C 0.4325(5) 0.8291(4) 1.1033(6) 0.0636(14) Uani 1 2 i d . . .
H30 H 0.3704 0.8027 1.1147 0.083 Uiso 1 2 i calc R . .
C31 C 0.5162(5) 0.9025(4) 1.1973(6) 0.0642(15) Uani 1 2 i d . . .
H31 H 0.5118 0.9276 1.2732 0.083 Uiso 1 2 i calc R . .
C32 C 0.6062(5) 0.9392(4) 1.1807(6) 0.0662(15) Uani 1 2 i d . . .
H32 H 0.6633 0.9909 1.2452 0.086 Uiso 1 2 i calc R . .
C33 C 0.6155(4) 0.9023(4) 1.0722(5) 0.0582(13) Uani 1 2 i d . . .
H33 H 0.6794 0.9261 1.0632 0.076 Uiso 1 2 i calc R . .
N34 N 0.6124(3) 0.7258(3) 0.5251(4) 0.0464(9) Uani 1 2 i d . . .
H34 H 0.5739 0.6652 0.5126 0.060 Uiso 1 2 i calc R . .
C35 C 0.6629(4) 0.7422(3) 0.4442(5) 0.0475(11) Uani 1 2 i d . . .
C36 C 0.6020(5) 0.7121(4) 0.3188(5) 0.0621(14) Uani 1 2 i d . . .
H36 H 0.5276 0.6839 0.2880 0.081 Uiso 1 2 i calc R . .
C37 C 0.6494(7) 0.7231(5) 0.2401(7) 0.086(2) Uani 1 2 i d . . .
H37 H 0.6085 0.7033 0.1537 0.112 Uiso 1 2 i calc R . .
C38 C 0.7593(9) 0.7640(6) 0.2878(11) 0.109(3) Uani 1 2 i d . . .
H38 H 0.7927 0.7708 0.2329 0.141 Uiso 1 2 i calc R . .
C39 C 0.8197(7) 0.7946(6) 0.4132(10) 0.095(3) Uani 1 2 i d . . .
H39 H 0.8940 0.8235 0.4440 0.123 Uiso 1 2 i calc R . .
C40 C 0.7721(4) 0.7832(4) 0.4937(6) 0.0631(14) Uani 1 2 i d . . .
H40 H 0.8126 0.8028 0.5802 0.082 Uiso 1 2 i calc R . .
C41 C -0.0403(9) 0.0541(6) 0.2191(10) 0.127(4) Uani 1 2 i d . . .
C42 C -0.0098(9) 0.0810(7) 0.1319(10) 0.111(3) Uani 1 2 i d . . .
H42 H 0.0476 0.0633 0.1199 0.145 Uiso 1 2 i calc R . .
C43 C -0.0603(11) 0.1319(9) 0.0639(10) 0.139(5) Uani 1 2 i d . . .
H43 H -0.0403 0.1494 0.0016 0.180 Uiso 1 2 i calc R . .
C44 C -0.1445(9) 0.1604(6) 0.0842(11) 0.113(3) Uani 1 2 i d . . .
H44 H -0.1825 0.1944 0.0328 0.147 Uiso 1 2 i calc R . .
C45 C -0.1690(8) 0.1414(10) 0.1684(14) 0.139(5) Uani 1 2 i d . . .
H45 H -0.2214 0.1651 0.1860 0.181 Uiso 1 2 i calc R . .
C46 C -0.1156(8) 0.0815(9) 0.2401(8) 0.121(4) Uani 1 2 i d . . .
H46 H -0.1359 0.0630 0.3017 0.157 Uiso 1 2 i calc R . .
C47 C 0.0096(11) -0.0050(7) 0.2869(12) 0.248(11) Uani 1 2 i d . . .
H471 H 0.0634 -0.0201 0.2593 0.322 Uiso 1 2 i calc R . .
H472 H -0.0430 -0.0669 0.2735 0.322 Uiso 1 2 i calc R . .
H473 H 0.0431 0.0312 0.3748 0.322 Uiso 1 2 i calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ta Cl6 2.3236(15) . ?
Ta Cl1 2.3261(15) . ?
Ta Cl2 2.3445(15) . ?
Ta Cl3 2.3496(12) . ?
Ta Cl4 2.3503(16) . ?
Ta Cl5 2.3573(13) . ?
N1 C2 1.364(5) . ?
N1 C6 1.368(5) . ?
N1 H1 0.8800 . ?
C2 N14 1.351(5) . ?
C2 C3 1.389(6) . ?
C3 C4 1.383(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(6) . ?
C5 H5 0.9500 . ?
C6 N7 1.348(5) . ?
N7 C8 1.420(5) . ?
N7 H7 0.8800 . ?
C8 C9 1.388(6) . ?
C8 C13 1.390(6) . ?
C9 C10 1.374(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
N14 C15 1.427(5) . ?
N14 H14 0.8800 . ?
C15 C16 1.366(7) . ?
C15 C20 1.386(7) . ?
C16 C17 1.383(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.356(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
N21 C26 1.358(6) . ?
N21 C22 1.360(6) . ?
N21 H21 0.8800 . ?
C22 N34 1.352(6) . ?
C22 C23 1.391(6) . ?
C23 C24 1.398(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.360(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(6) . ?
C25 H25 0.9500 . ?
C26 N27 1.356(6) . ?
N27 C28 1.424(6) . ?
N27 H27 0.8800 . ?
C28 C29 1.386(7) . ?
C28 C33 1.388(7) . ?
C29 C30 1.380(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.374(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(8) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
N34 C35 1.427(6) . ?
N34 H34 0.8800 . ?
C35 C36 1.381(8) . ?
C35 C40 1.391(7) . ?
C36 C37 1.359(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.401(13) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(9) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.299(15) . ?
C41 C42 1.362(14) . ?
C41 C47 1.413(12) . ?
C42 C43 1.325(16) . ?
C42 H42 0.9500 . ?
C43 C44 1.423(16) . ?
C43 H43 0.9500 . ?
C44 C45 1.244(15) . ?
C44 H44 0.9500 . ?
C45 C46 1.468(17) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H471 0.9800 . ?
C47 H472 0.9800 . ?
C47 H473 0.9800 . ?
