#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/14/8101446.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_8101446
loop_
_publ_author_name
'Ahmed, Ibrahim Abdelhalim'
'Blachnik, Roger'
'Reuter, Hans'
'Stumpf, Klaus'
_publ_section_title
;
Crystal structure of pentachloro(propionitrile)tantalum(V), TaCl₅
(NC-CH₂-CH₃) and of pentachloro(propionitrile)niobium(V), NbCl₅
(NC-CH₂-CH₃)
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              119
_journal_page_last               120
_journal_volume                  214
_journal_year                    1999
_chemical_formula_structural     'NbCl5 + NC-CH2-CH3'
_chemical_formula_sum            'C3 H5 Cl5 N Nb'
_chemical_formula_weight         325.24
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6274(13)
_cell_length_b                   10.1107(14)
_cell_length_c                   7.9265(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1092.1(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.978
_refine_ls_R_factor_obs          0.0488
_refine_ls_wR_factor_obs         0.1283
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               8101446
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, 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 0.16630(5) 0.12971(7) 0.8544(25) 0.0608(4) Uani 1 d . .
Cl1 Cl 0.1572(7) 0.1117(12) 0.5684(33) 0.163(7) Uani 1 d . .
Cl2 Cl 0.3146(2) 0.0171(3) 0.8613(33) 0.1066(12) Uani 1 d . .
Cl3 Cl 0.0035(2) 0.1949(3) 0.8569(29) 0.0980(10) Uani 1 d . .
Cl4 Cl 0.2321(3) 0.3309(3) 0.8669(35) 0.181(4) Uani 1 d . .
Cl5 Cl 0.1584(7) 0.1086(13) 1.1395(32) 0.173(7) Uani 1 d . .
N1 N 0.1061(8) -0.0751(10) 0.8476(45) 0.139(7) Uani 1 d . .
C1 C 0.0804(12) -0.1820(12) 0.8930(43) 0.154(13) Uani 1 d D .
C2 C 0.0462(18) -0.3115(14) 0.9195(16) 0.136(8) Uani 1 d D .
H2A H 0.0788(18) -0.3483(14) 1.0176(16) 0.127(30) Uiso 1 calc R .
H2B H -0.0236(18) -0.3086(14) 0.9431(16) 0.127(30) Uiso 1 calc R .
C3 C 0.0627(16) -0.3947(18) 0.7804(10) 0.131(8) Uani 1 d D .
H3A H 0.0381(16) -0.4816(18) 0.8049(10) 0.127(30) Uiso 1 calc R .
H3B H 0.1318(16) -0.3995(18) 0.7579(10) 0.127(30) Uiso 1 calc R .
H3C H 0.0294(16) -0.3598(18) 0.6833(10) 0.127(30) Uiso 1 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
Nb1 Cl4 2.225(3) . ?
Nb1 N1 2.228(10) . ?
Nb1 Cl5 2.273(12) . ?
Nb1 Cl1 2.278(14) . ?
Nb1 Cl3 2.315(2) . ?
Nb1 Cl2 2.320(3) . ?
N1 C1 1.19(2) . ?
C1 C2 1.405(10) . ?
C2 C3 1.405(10) . ?
