#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/8/8101493.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_8101493
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year       1999
loop_
_Publ_section_title
;
Crystal Structure of Bispentachloro(pimelonitrile) niobium(V)
;
loop_
_publ_author_name
 'Stumpf, Klaus'
 'Blachnik, Roger'
 'Reuter, Hans'
_chemical_formula_moiety  'Cl5Nb(NC(CH2)5CN)NbCl5'
_chemical_formula_structural  'Cl5 Nb(N C(C H2)5 C N)Nb Cl5'
_chemical_formula_sum  'C7 H10 Cl10 N2 Nb2'
_chemical_formula_weight  662.49
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
_cell_length_a  10.887(1)
_cell_length_b  16.896(2)
_cell_length_c  12.380(2)
_cell_angle_alpha  90.00
_cell_angle_beta  110.443(12)
_cell_angle_gamma  90.00
_cell_volume  2133.9(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.062
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0342
_refine_ls_wR_factor_obs  0.0663
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Nb1  Nb 0.96769(6) 0.16107(3)  0.36840(5)  0.0341(2)  Uani 1 d . .
Nb2  Nb 0.38910(6) 0.00298(4)  0.22149(5)  0.0365(2)  Uani 1 d . .
Cl1  Cl 0.1747(2)  0.04687(12) 0.1335(2)  0.0627(6)  Uani 1 d . .
Cl2  Cl 0.3127(2) -0.07781(11) 0.3359(2)  0.0539(5)  Uani 1 d . .
Cl3  Cl 0.6000(2) -0.02929(14) 0.3408(2)  0.0714(6)  Uani 1 d . .
Cl4  Cl 0.4649(3)  0.10715(14) 0.1416(2)  0.0848(8)  Uani 1 d . .
Cl5  Cl 0.3818(2) -0.08466(13) 0.0828(2)  0.0679(6)  Uani 1 d . .
Cl6  Cl 0.8156(2)  0.13033(12) 0.4519(2)  0.0730(7)  Uani 1 d . .
Cl7  Cl 0.8257(2)  0.12183(13) 0.1901(2)  0.0769(7)  Uani 1 d . .
Cl8  Cl 1.0936(2)  0.22516(11) 0.27689(15) 0.0490(5)  Uani 1 d . .
Cl9  Cl 1.0944(2)  0.22355(12) 0.5384(2)  0.0596(6)  Uani 1 d . .
Cl10 Cl 1.0814(2)  0.04684(11) 0.4074(2)  0.0656(6)  Uani 1 d . .
N1  N  0.8522(5)  0.2751(3)  0.3315(5)  0.0430(15) Uani 1 d . .
C1  C  0.7868(6)  0.3279(4)  0.3244(6)  0.040(2)  Uani 1 d . .
C2  C  0.7007(7)  0.3961(4)  0.3213(8)  0.064(2)  Uani 1 d . .
H2A  H  0.6897(7)  0.4270(4)  0.2525(8)  0.062(7)  Uiso 1 calc R .
H2B  H  0.7429(7)  0.4297(4)  0.3875(8)  0.062(7)  Uiso 1 calc R .
C3  C  0.5674(7)  0.3721(4)  0.3220(7)  0.056(2)  Uani 1 d . .
H3A  H  0.5128(7)  0.3586(4)  0.2438(7)  0.062(7)  Uiso 1 calc R .
H3B  H  0.5279(7)  0.4176(4)  0.3449(7)  0.062(7)  Uiso 1 calc R .
C4  C  0.5651(7)  0.3036(4)  0.3997(6)  0.050(2)  Uani 1 d . .
H4A  H  0.5825(7)  0.2551(4)  0.3656(6)  0.062(7)  Uiso 1 calc R .
H4B  H  0.6351(7)  0.3106(4)  0.4733(6)  0.062(7)  Uiso 1 calc R .
C5  C  0.4375(7)  0.2948(4)  0.4202(7)  0.052(2)  Uani 1 d . .
H5A  H  0.3666(7)  0.2955(4)  0.3462(7)  0.062(7)  Uiso 1 calc R .
H5B  H  0.4263(7)  0.3404(4)  0.4635(7)  0.062(7)  Uiso 1 calc R .
C6  C  0.4251(7)  0.2206(4)  0.4841(6)  0.048(2)  Uani 1 d . .
H6A  H  0.5023(7)  0.2154(4)  0.5530(6)  0.062(7)  Uiso 1 calc R .
H6B  H  0.3495(7)  0.2255(4)  0.5078(6)  0.062(7)  Uiso 1 calc R .
C7  C  0.4111(7)  0.1494(4)  0.4134(6)  0.042(2)  Uani 1 d . .
N2  N  0.4024(6)  0.0970(3)  0.3554(5)  0.0439(15) Uani 1 d . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Nb1  0.0303(4)  0.0312(3)  0.0386(4)  0.0063(3)  0.0095(3)  0.0031(3)
Nb2  0.0388(4)  0.0368(3)  0.0355(4)  -0.0036(3)  0.0151(3)  -0.0037(3)
Cl1  0.0522(12) 0.0660(13) 0.0638(13)  0.0102(11)  0.0125(10)  0.0128(11)
Cl2  0.0587(12) 0.0504(11) 0.0600(12)  0.0132(10)  0.0299(10)  0.0000(10)
Cl3  0.0386(11) 0.098(2)  0.0707(13) -0.0137(13)  0.0110(10)  0.0043(11)
Cl4  0.112(2)  0.081(2)  0.080(2)  0.0065(13)  0.057(2)  -0.0338(15)
Cl5  0.084(2)  0.0690(13) 0.0492(11) -0.0192(11)  0.0210(11)  0.0094(12)
Cl6  0.0589(13) 0.0660(13) 0.112(2)  0.0366(13)  0.0525(13)  0.0073(11)
Cl7  0.0690(15) 0.0680(14) 0.0654(13) -0.0096(11) -0.0121(12) -0.0113(12)
Cl8  0.0462(11) 0.0556(11) 0.0494(11)  0.0136(9)  0.0218(9)  0.0012(10)
Cl9  0.0604(13) 0.0707(13) 0.0414(10) -0.0055(10)  0.0100(10) -0.0041(11)
Cl10 0.0735(14) 0.0490(12) 0.0802(14)  0.0210(11)  0.0342(12)  0.0284(11)
N1  0.035(4)  0.035(3)  0.060(4)  0.012(3)  0.017(3)  0.008(3)
C1  0.029(4)  0.042(4)  0.048(4)  0.001(4)  0.014(3)  -0.009(4)
C2  0.054(5)  0.036(4)  0.110(7)  0.015(4)  0.039(5)  0.015(4)
C3  0.044(5)  0.050(5)  0.079(6)  0.010(4)  0.028(4)  0.015(4)
C4  0.037(4)  0.045(4)  0.067(5)  -0.007(4)  0.014(4)  0.000(4)
C5  0.047(5)  0.044(4)  0.071(5)  -0.012(4)  0.028(4)  -0.001(4)
C6  0.046(5)  0.048(4)  0.051(5)  -0.013(4)  0.020(4)  -0.002(4)
C7  0.045(4)  0.040(4)  0.040(4)  -0.003(4)  0.012(4)  0.002(4)
N2  0.055(4)  0.037(3)  0.044(4)  -0.009(3)  0.022(3)  -0.003(3)
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
Nb1 Cl10 2.252(2) . ?
Nb1 N1  2.258(6) . ?
Nb1 Cl6  2.296(2) . ?
Nb1 Cl7  2.306(2) . ?
Nb1 Cl9  2.328(2) . ?
Nb1 Cl8  2.328(2) . ?
Nb2 Cl5  2.247(2) . ?
Nb2 N2  2.264(6) . ?
Nb2 Cl4  2.308(2) . ?
Nb2 Cl3  2.320(2) . ?
Nb2 Cl2  2.320(2) . ?
Nb2 Cl1  2.326(2) . ?
N1  C1  1.126(8) . ?
C1  C2  1.478(10) . ?
C2  C3  1.510(9) . ?
C3  C4  1.511(9) . ?
C4  C5  1.504(9) . ?
C5  C6  1.513(9) . ?
C6  C7  1.464(9) . ?
C7  N2  1.123(8) . ?