#------------------------------------------------------------------------------
#$Date: 2009-11-16 02:43:51 +0100 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/8/8101492.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_8101492
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year       1999
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_section_title
;
Crystal Structure of Pentachloro(phenylacetonitrile) niobium(V)
;
loop_
_publ_author_name
 'Stumpf, Klaus'
 'Blachnik, Roger'
 'Reuter, Hans'
_chemical_formula_moiety  '(C6 H5 CH2 CN) Nb Cl5'
_chemical_formula_structural  '(C6 H5 CH2 CN) Nb Cl5'
_chemical_formula_sum  'C8 H7 Cl5 N Nb'
_chemical_formula_weight  387.31
_symmetry_cell_setting  monoclinic
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'
_cell_length_a  7.403(1)
_cell_length_b  15.916(3)
_cell_length_c  11.344(2)
_cell_angle_alpha  90.00
_cell_angle_beta  94.38(2)
_cell_angle_gamma  90.00
_cell_volume  1332.7(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.930
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0273
_refine_ls_wR_factor_obs  0.0692
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_assembly
_atom_site_disorder_group
Nb1 Nb 0.74597(4)  0.35314(2)  0.02468(2) 0.0393(1)  Uani 1 d . . .
Cl1 Cl 0.51098(14) 0.32199(7)  -0.11517(9) 0.0713(3)  Uani 1 d . . .
Cl2 Cl 0.94682(14) 0.31360(7)  -0.11172(8) 0.0736(3)  Uani 1 d . . .
Cl3 Cl 0.98411(13) 0.35252(6)  0.16952(9) 0.0630(3)  Uani 1 d . . .
Cl4 Cl 0.54199(14) 0.35912(6)  0.16867(9) 0.0687(3)  Uani 1 d . . .
Cl5 Cl 0.75282(12) 0.49235(6)  -0.01319(9) 0.0670(3)  Uani 1 d . . .
N1  N  0.7364(4)  0.2132(2)  0.0660(2)  0.0496(7)  Uani 1 d . . .
C1  C  0.7378(4)  -0.0050(2)  0.0327(2)  0.0368(7)  Uani 1 d . . .
C2  C  0.7241(4)  -0.0898(2)  0.0597(3)  0.0462(7)  Uani 1 d . . .
H2  H  0.6956  -0.1059  0.1348  0.055  Uiso 1 calc R . .
C3  C  0.7525(4)  -0.1503(2)  -0.0243(3)  0.0558(9)  Uani 1 d . . .
H3  H  0.7446  -0.2069  -0.0049  0.067  Uiso 1 calc R . .
C4  C  0.7921(5)  -0.1275(2)  -0.1360(3)  0.0532(8)  Uani 1 d . . .
H4  H  0.8095  -0.1682  -0.1929  0.064  Uiso 1 calc R . .
C5  C  0.8058(5)  -0.0440(2)  -0.1627(3)  0.0549(9)  Uani 1 d . . .
H5  H  0.8340  -0.0284  -0.2381  0.066  Uiso 1 calc R . .
C6  C  0.7783(4)  0.0178(2)  -0.0797(3)  0.0467(8)  Uani 1 d . . .
H6  H  0.7872  0.0743  -0.0996  0.056  Uiso 1 calc R . .
C7  C  0.7062(5)  0.0584(2)  0.1286(3)  0.0470(7)  Uani 1 d . . .
H7A H  0.5857  0.0497  0.1545  0.056  Uiso 1 calc R . .
H7B H  0.7923  0.0478  0.1957  0.056  Uiso 1 calc R . .
C8  C  0.7228(4)  0.1456(2)  0.0933(3)  0.0455(8)  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 0.0450(2) 0.0384(2) 0.0346(2)  0.0011(1)  0.0042(1)  0.0021(1)
Cl1 0.0695(6) 0.0833(7) 0.0577(5)  0.0059(5) -0.0184(5) -0.0109(5)
Cl2 0.0784(6) 0.0911(7) 0.0547(5)  0.0028(5)  0.0269(5)  0.0213(6)
Cl3 0.0666(6) 0.0606(5) 0.0583(5)  0.0033(4) -0.0172(4) -0.0043(4)
Cl4 0.0749(6) 0.0745(6) 0.0607(6)  0.0031(4)  0.0310(5)  0.0108(5)
Cl5 0.0695(6) 0.0432(5) 0.0880(7)  0.0162(4)  0.0050(5)  0.0026(4)
N1  0.056(2)  0.042(2)  0.051(2)  -0.001(1)  0.002(1)  0.001(1)
C1  0.033(2)  0.037(2)  0.040(2)  0.004(1)  -0.000(1)  0.000(1)
C2  0.047(2)  0.045(2)  0.047(2)  0.011(1)  0.006(1)  0.002(1)
C3  0.053(2)  0.040(2)  0.075(3)  0.006(2)  0.005(2)  0.006(2)
C4  0.050(2)  0.053(2)  0.056(2)  -0.009(2)  0.004(2)  0.006(2)
C5  0.062(2)  0.065(2)  0.039(2)  0.003(2)  0.009(2)  0.005(2)
C6  0.052(2)  0.042(2)  0.047(2)  0.008(1)  0.006(2)  -0.001(2)
C7  0.056(2)  0.044(2)  0.042(2)  0.003(1)  0.005(1)  -0.002(2)
C8  0.046(2)  0.046(2)  0.045(2)  -0.005(1)  0.001(1)  0.001(1)
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 Cl5 2.258(1) . ?
Nb1 N1  2.279(3) . ?
Nb1 Cl4 2.310(1) . ?
Nb1 Cl2 2.314(1) . ?
Nb1 Cl3 2.316(1) . ?
Nb1 Cl1 2.317(1) . ?
N1  C8  1.125(4) . ?
C1  C6  1.380(4) . ?
C1  C2  1.390(4) . ?
C1  C7  1.515(4) . ?
C7  C8  1.453(4) . ?
C2  C3  1.382(5) . ?
C3  C4  1.372(5) . ?
C4  C5  1.368(5) . ?
C5  C6  1.388(5) . ?