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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/8/10/09/8100939.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_8100939
loop_
_publ_author_name
'Ramos Silva, M.'
'Matos Beja, A.'
'Paixão, J. A.'
'Alte da Veiga, L.'
_publ_section_title
;
Crystal structure of bis(diphenylguanidinium) pentafluorovanadate, 
(C~13~H~14~N~3~)~2~VF~5 ~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              261
_journal_page_last               262
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         '2(C13 H14 N3) 1+, 0.5VF4 3-, 0.5VF6 1-'
_chemical_formula_structural     'C26 H28 F5 N6 V'
_chemical_formula_sum            'C26 H28 F5 N6 V'
_chemical_formula_weight         570.48
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.858(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.036(4)
_cell_length_b                   10.7044(13)
_cell_length_c                   12.481(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2728.6(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.389
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8100939
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'
'-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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.2500 0.2500 0.5000 0.0921(5) Uani 1 4 d d S . .
F1 F 0.21759(15) 0.1653(2) 0.37198(18) 0.0889(8) Uani 1 8 f d . . .
F2 F 0.2853(2) 0.1104(3) 0.5661(2) 0.1446(16) Uani 1 8 f d . . .
F3 F 0.1786(3) 0.2368(12) 0.5467(7) 0.213(7) Uani 0.509(11) 8 f d P . .
N2 N 0.33355(16) 0.0701(3) 0.9542(2) 0.0638(8) Uani 1 8 f d . . .
H2 H 0.3280 -0.0058 0.9726 0.077 Uiso 1 8 f calc R . .
C2 C 0.35542(18) 0.1565(3) 1.0421(3) 0.0576(8) Uani 1 8 f d . . .
N1 N 0.27761(18) 0.0256(3) 0.7782(2) 0.0771(10) Uani 1 8 f d . . .
H1A H 0.2581 -0.0345 0.8032 0.093 Uiso 1 8 f calc R . .
H1B H 0.2689 0.0403 0.7084 0.093 Uiso 1 8 f calc R . .
C1 C 0.3208(2) 0.0947(3) 0.8465(3) 0.0641(10) Uani 1 8 f d . . .
N3 N 0.35094(18) 0.1878(3) 0.8066(3) 0.0787(10) Uani 1 8 f d . . .
H3 H 0.3295 0.2231 0.7470 0.094 Uiso 1 8 f calc R . .
C3 C 0.3377(2) 0.2808(4) 1.0332(4) 0.0730(11) Uani 1 8 f d . . .
H3A H 0.3120 0.3125 0.9677 0.088 Uiso 1 8 f calc R . .
C9 C 0.4650(2) 0.1565(4) 0.9039(3) 0.0774(12) Uani 1 8 f d . . .
H9 H 0.4575 0.0716 0.9108 0.093 Uiso 1 8 f calc R . .
C7 C 0.3925(2) 0.1110(4) 1.1401(3) 0.0767(11) Uani 1 8 f d . . .
H7 H 0.4043 0.0271 1.1462 0.092 Uiso 1 8 f calc R . .
C8 C 0.4146(2) 0.2337(4) 0.8529(3) 0.0730(11) Uani 1 8 f d . . .
C10 C 0.5271(3) 0.2059(5) 0.9451(4) 0.0879(13) Uani 1 8 f d . . .
H10 H 0.5611 0.1538 0.9801 0.105 Uiso 1 8 f calc R . .
C4 C 0.3595(3) 0.3583(5) 1.1255(5) 0.0975(16) Uani 1 8 f d . . .
H4 H 0.3492 0.4429 1.1204 0.117 Uiso 1 8 f calc R . .
C13 C 0.4269(3) 0.3565(5) 0.8419(6) 0.133(3) Uani 1 8 f d . . .
H13 H 0.3932 0.4094 0.8072 0.159 Uiso 1 8 f calc R . .
C5 C 0.3958(3) 0.3108(6) 1.2224(5) 0.1079(18) Uani 1 8 f d . . .
H5 H 0.4090 0.3627 1.2835 0.129 Uiso 1 8 f calc R . .
C6 C 0.4122(3) 0.1898(6) 1.2300(4) 0.1019(17) Uani 1 8 f d . . .
H6 H 0.4371 0.1583 1.2962 0.122 Uiso 1 8 f calc R . .
C11 C 0.5384(3) 0.3289(6) 0.9347(6) 0.120(2) Uani 1 8 f d . . .
H11 H 0.5798 0.3619 0.9637 0.144 Uiso 1 8 f calc R . .
C12 C 0.4890(4) 0.4038(6) 0.8818(8) 0.168(4) Uani 1 8 f d . . .
H12 H 0.4971 0.4880 0.8722 0.201 Uiso 1 8 f 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
V1 F3 1.742(7) . ?
V1 F3 1.742(7) 7_556 ?
V1 F2 1.780(3) . ?
V1 F2 1.781(3) 7_556 ?
V1 F1 1.822(2) . ?
V1 F1 1.822(2) 7_556 ?
N2 C1 1.333(4) . ?
N2 C2 1.424(4) . ?
N2 H2 0.8600 . ?
C2 C7 1.373(5) . ?
C2 C3 1.379(5) . ?
N1 C1 1.314(5) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
C1 N3 1.340(5) . ?
N3 C8 1.413(5) . ?
N3 H3 0.8600 . ?
C3 C4 1.404(6) . ?
C3 H3A 0.9300 . ?
C9 C8 1.374(6) . ?
C9 C10 1.388(7) . ?
C9 H9 0.9300 . ?
C7 C6 1.385(6) . ?
C7 H7 0.9300 . ?
C8 C13 1.353(7) . ?
C10 C11 1.350(8) . ?
C10 H10 0.9300 . ?
C4 C5 1.365(8) . ?
C4 H4 0.9300 . ?
C13 C12 1.379(9) . ?
C13 H13 0.9300 . ?
C5 C6 1.339(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C11 C12 1.352(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
