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#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/14/8101493.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
loop_
_publ_author_name
'Stumpf, Klaus'
'Blachnik, Roger'
'Reuter, Hans'
_publ_section_title
;
Crystal structure of pimelonitrile-N,N-bis[pentachloroniobium(V)], 
Cl5Nb(NC(CH2)5CN)NbCl5
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              281
_journal_page_last               282
_journal_volume                  214
_journal_year                    1999
_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
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.443(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.887(1)
_cell_length_b                   16.896(2)
_cell_length_c                   12.380(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2133.9(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.062
_refine_ls_R_factor_obs          0.0342
_refine_ls_wR_factor_obs         0.0663
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101493
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'
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_
_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) . ?
