#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/03/8100317.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_8100317
loop_
_publ_author_name
'Engering, Josef'
'Peters, Eva-Maria'
'Jansen, Martin'
_publ_section_title
;
Crystal structure of pentakispiperidyltantal(V), Ta(NC₅H₁₀)₅
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              199
_journal_page_last               200
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'Ta ( N C5 H10 ) 5'
_chemical_formula_structural     'Ta (N C5 H10 )5'
_chemical_formula_sum            'C25 H50 N5 Ta'
_chemical_formula_weight         601.65
_chemical_name_common            'piperidyl tantalamide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.1090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3542(9)
_cell_length_b                   9.9150(6)
_cell_length_c                   18.1408(10)
_cell_measurement_temperature    100(2)
_cell_volume                     2624.9(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.522
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C25 H50 N5 Ta1'
_cod_database_code               8100317
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ta1 Ta 0.728719(11) 0.923992(16) 0.032239(9) 0.01756(5) Uani 1 4 e d . . .
N1 N 0.8256(3) 0.8438(5) -0.0041(3) 0.0334(10) Uani 1 4 e d . . .
N2 N 0.7016(3) 1.1046(4) -0.0235(3) 0.0340(11) Uani 1 4 e d . . .
N3 N 0.6105(3) 0.8576(4) -0.0462(2) 0.0284(9) Uani 1 4 e d . . .
N4 N 0.7059(4) 0.7873(5) 0.1074(3) 0.0415(13) Uani 1 4 e d . . .
N5 N 0.7998(5) 1.0320(7) 0.1275(3) 0.058(2) Uani 1 4 e d . . .
C11 C 0.8201(6) 0.7257(12) -0.0500(8) 0.130(7) Uani 1 4 e d D . .
H11A H 0.8262 0.7485 -0.1002 0.156 Uiso 1 4 e calc R . .
H11B H 0.7620 0.6803 -0.0579 0.156 Uiso 1 4 e calc R . .
C12 C 0.9026(7) 0.6322(9) -0.0025(8) 0.092(4) Uani 1 4 e d D . .
H12A H 0.9120 0.6363 0.0529 0.110 Uiso 1 4 e calc R . .
H12B H 0.8940 0.5392 -0.0198 0.110 Uiso 1 4 e calc R . .
C13 C 0.9791(8) 0.6987(10) -0.0238(11) 0.130(7) Uani 1 4 e d D . .
H13A H 0.9609 0.7298 -0.0772 0.156 Uiso 1 4 e calc R . .
H13B H 1.0335 0.6428 -0.0130 0.156 Uiso 1 4 e calc R . .
C14 C 0.9888(7) 0.814(2) 0.0349(7) 0.167(10) Uani 1 4 e d D . .
H14A H 1.0487 0.8556 0.0469 0.201 Uiso 1 4 e calc R . .
H14B H 0.9804 0.7805 0.0825 0.201 Uiso 1 4 e calc R . .
C15 C 0.9083(7) 0.9196(9) -0.0083(7) 0.065(2) Uani 1 4 e d . . .
H15A H 0.9152 1.0048 0.0192 0.078 Uiso 1 4 e calc R . .
H15B H 0.9063 0.9357 -0.0616 0.078 Uiso 1 4 e calc R . .
C21 C 0.6760(7) 1.2305(6) 0.0034(9) 0.094(5) Uani 1 4 e d . . .
H21A H 0.6873 1.2249 0.0589 0.113 Uiso 1 4 e calc R . .
H21B H 0.6108 1.2444 -0.0208 0.113 Uiso 1 4 e calc R . .
C22 C 0.7278(8) 1.3528(7) -0.0141(10) 0.106(6) Uani 1 4 e d . . .
H22A H 0.7045 1.4346 0.0023 0.127 Uiso 1 4 e calc R . .
H22B H 0.7923 1.3452 0.0151 0.127 Uiso 1 4 e calc R . .
C23 C 0.7172(5) 1.3615(7) -0.0976(10) 0.107(6) Uani 1 4 e d . . .
H23A H 0.7561 1.4328 -0.1064 0.129 Uiso 1 4 e calc R . .
H23B H 0.6542 1.3836 -0.1262 0.129 Uiso 1 4 e calc R . .
C24 C 0.7431(6) 1.2280(7) -0.1271(5) 0.063(3) Uani 1 4 e d . . .
H24A H 0.7302 1.2318 -0.1829 0.075 Uiso 1 4 e calc R . .
H24B H 0.8081 1.2111 -0.1036 0.075 Uiso 1 4 e calc R . .
C25 C 0.6878(7) 1.1148(8) -0.1060(5) 0.080(4) Uani 1 4 e d . . .
H25A H 0.6233 1.1298 -0.1327 0.097 Uiso 1 4 e calc R . .
H25B H 0.7048 1.0298 -0.1243 0.097 Uiso 1 4 e calc R . .
C31 C 0.5258(3) 0.9287(5) -0.0857(3) 0.0276(9) Uani 1 4 e d . . .
H31A H 0.5346 1.0244 -0.0748 0.033 Uiso 1 4 e calc R . .
H31B H 0.4779 0.8979 -0.0651 0.033 Uiso 1 4 e calc R . .
C32 C 0.4941(4) 0.9074(5) -0.1740(3) 0.0281(9) Uani 1 4 e d . . .
H32A H 0.4362 0.9532 -0.1970 0.034 Uiso 1 4 e calc R . .
H32B H 0.5388 0.9461 -0.1957 0.034 Uiso 1 4 e calc R . .
C33 C 0.4830(6) 0.7592(7) -0.1934(4) 0.057(2) Uani 1 4 e d . . .
H33A H 0.4704 0.7465 -0.2488 0.068 Uiso 1 4 e calc R . .
H33B H 0.4319 0.7230 -0.1790 0.068 Uiso 1 4 e calc R . .
C34 C 0.5701(8) 0.6859(8) -0.1498(5) 0.088(4) Uani 1 4 e d . . .
H34A H 0.6199 0.7160 -0.1680 0.106 Uiso 1 4 e calc R . .
H34B H 0.5621 0.5897 -0.1594 0.106 Uiso 1 4 e calc R . .
C35 C 0.5938(8) 0.7135(6) -0.0627(5) 0.080(4) Uani 1 4 e d . . .
H35A H 0.5437 0.6838 -0.0447 0.096 Uiso 1 4 e calc R . .
H35B H 0.6481 0.6627 -0.0349 0.096 Uiso 1 4 e calc R . .
C41 C 0.6188(8) 0.7480(7) 0.1173(5) 0.065(3) Uani 1 4 e d . . .
H41A H 0.5690 0.7792 0.0732 0.078 Uiso 1 4 e calc R . .
H41B H 0.6125 0.7909 0.1635 0.078 Uiso 1 4 e calc R . .
C42 C 0.6119(9) 0.5931(8) 0.1248(8) 0.080(4) Uani 1 4 e d . . .
H42A H 0.5560 0.5713 0.1364 0.096 Uiso 1 4 e calc R . .
H42B H 0.6086 0.5513 0.0757 0.096 Uiso 1 4 e calc R . .
C43 C 0.6933(13) 0.5360(9) 0.1880(6) 0.118(7) Uani 1 4 e d . . .
H43A H 0.6911 0.5658 0.2383 0.142 Uiso 1 4 e calc R . .
H43B H 0.6905 0.4382 0.1868 0.142 Uiso 1 4 e calc R . .
C44 C 0.7798(10) 0.5814(8) 0.1763(7) 0.120(7) Uani 1 4 e d . . .
H44A H 0.7854 0.5414 0.1292 0.144 Uiso 1 4 e calc R . .
H44B H 0.8311 0.5508 0.2194 0.144 Uiso 1 4 e calc R . .
C45 C 0.7834(10) 0.7349(9) 0.1704(7) 0.137(8) Uani 1 4 e d . . .
H45A H 0.7828 0.7747 0.2191 0.164 Uiso 1 4 e calc R . .
H45B H 0.8402 0.7609 0.1615 0.164 Uiso 1 4 e calc R . .
C51 C 0.7848(8) 1.0485(7) 0.2023(4) 0.060(3) Uani 1 4 e d . . .
H51A H 0.7398 0.9827 0.2066 0.072 Uiso 1 4 e calc R . .
H51B H 0.7594 1.1374 0.2045 0.072 Uiso 1 4 e calc R . .
C52 C 0.8708(7) 1.0322(9) 0.2713(4) 0.062(2) Uani 1 4 e d . . .
H52A H 0.8560 1.0468 0.3190 0.074 Uiso 1 4 e calc R . .
H52B H 0.8940 0.9410 0.2723 0.074 Uiso 1 4 e calc R . .
C53 C 0.9432(14) 1.1307(18) 0.2669(5) 0.170(11) Uani 1 4 e d . . .
H53A H 0.9996 1.1145 0.3086 0.204 Uiso 1 4 e calc R . .
H53B H 0.9232 1.2223 0.2714 0.204 Uiso 1 4 e calc R . .
C54 C 0.9588(13) 1.110(3) 0.1876(5) 0.248(17) Uani 1 4 e d . . .
H54A H 0.9805 1.0194 0.1838 0.298 Uiso 1 4 e calc R . .
H54B H 1.0045 1.1733 0.1818 0.298 Uiso 1 4 e calc R . .
C55 C 0.8658(14) 1.134(2) 0.1230(5) 0.196(12) Uani 1 4 e d . . .
H55A H 0.8425 1.2231 0.1294 0.236 Uiso 1 4 e calc R . .
H55B H 0.8750 1.1310 0.0725 0.236 Uiso 1 4 e 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
Ta1 N1 1.972(4) . ?
Ta1 N4 2.029(5) . ?
Ta1 N2 2.035(5) . ?
Ta1 N3 2.037(4) . ?
Ta1 N5 2.037(5) . ?
N1 C11 1.425(11) . ?
N1 C15 1.498(11) . ?
N2 C21 1.439(9) . ?
N2 C25 1.449(11) . ?
N3 C31 1.457(7) . ?
N3 C35 1.466(7) . ?
N4 C41 1.457(11) . ?
N4 C45 1.465(9) . ?
N5 C55 1.455(10) . ?
N5 C51 1.455(8) . ?
C11 C12 1.590(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.499(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.535(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.627(16) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C21 C22 1.536(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.48(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.526(15) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.526(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C31 C32 1.538(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.508(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.512(11) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.533(12) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C41 C42 1.549(10) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.52(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.48(2) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.528(11) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C51 C52 1.520(13) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.500(13) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.544(19) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.56(3) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653811
2 PubChem 5242343
