#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/14/8101492.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
loop_
_publ_author_name
'Stumpf, Klaus'
'Blachnik, Roger'
'Reuter, Hans'
_publ_section_title
;
Crystal structure of pentachloro(phenylacetonitrile)niobium(V), 
(C6H5CH2CN)NbCl5
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              279
_journal_page_last               280
_journal_volume                  214
_journal_year                    1999
_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
_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                 94.38(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.403(1)
_cell_length_b                   15.916(3)
_cell_length_c                   11.344(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1332.7(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.930
_refine_ls_R_factor_obs          0.0273
_refine_ls_wR_factor_obs         0.0692
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101492
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_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_
_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) . ?
