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#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/00/8100081.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_8100081
loop_
_publ_author_name
'Rabe, Susanne'
'Bubenheim, Winfried'
'Müller, Ulrich'
_publ_section_title
;
Crystal structures of acetonitrile solvates of bis(tetraphenylphosphonium) 
tetrachlorooxovanadate(IV), hexachlorostannate(IV) and -molybdate
(IV), [P(C₆H₅)₄]₂[VOCl₄] · 4CH₃CN, [P(C₆H₅)₄]₂
[MCl₆] · 4CH₃CN (M = Sn, Mo)
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              101
_journal_page_last               105
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety
'(P(C~6~H~5~)~4~)~2~[VOCl~4~]\cdot 4 CH~3~CN mP240'
_chemical_formula_sum            'C56 H52 Cl4 N4 O P2 V'
_chemical_formula_weight         1051.75
_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                 99.00(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.473(2)
_cell_length_b                   19.832(6)
_cell_length_c                   14.461(2)
_cell_measurement_temperature    193(2)
_cell_volume                     2683.3(9)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.303
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C56 H52 Cl4 N4 O1 P2 V1'
_cod_database_code               8100081
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_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
V V 0.05169(6) -0.00582(3) 0.01773(4) 0.0225(2) Uani 0.50 4 e d P . .
Cl1 Cl 0.09694(5) 0.01232(2) -0.13536(3) 0.0381(2) Uani 1 4 e d . . .
Cl2 Cl 0.04386(5) 0.11165(2) 0.03457(3) 0.0376(2) Uani 1 4 e d . . .
O O 0.2061(3) -0.0247(1) 0.0750(2) 0.0320(6) Uani 0.50 4 e d P . .
P P 0.65307(5) 0.19845(2) 0.43650(3) 0.0255(1) Uani 1 4 e d . . .
C11 C 0.5111(2) 0.1487(1) 0.3735(1) 0.0272(4) Uani 1 4 e d . . .
C12 C 0.4670(2) 0.1603(1) 0.2782(1) 0.0333(4) Uani 1 4 e d . . .
H12 H 0.5155 0.1913 0.2464 0.040 Uiso 1 4 e calc R . .
C13 C 0.3510(2) 0.1256(1) 0.2312(1) 0.0376(5) Uani 1 4 e d . . .
H13 H 0.3214 0.1332 0.1677 0.045 Uiso 1 4 e calc R . .
C14 C 0.2790(2) 0.0797(1) 0.2779(2) 0.0400(5) Uani 1 4 e d . . .
H14 H 0.2009 0.0566 0.2458 0.048 Uiso 1 4 e calc R . .
C15 C 0.3225(2) 0.0678(1) 0.3723(2) 0.0435(5) Uani 1 4 e d . . .
H15 H 0.2734 0.0367 0.4035 0.052 Uiso 1 4 e calc R . .
C16 C 0.4390(2) 0.1019(1) 0.4205(1) 0.0354(4) Uani 1 4 e d . . .
H16 H 0.4688 0.0936 0.4839 0.043 Uiso 1 4 e calc R . .
C21 C 0.58337(18) 0.2795(1) 0.46237(12) 0.0289(4) Uani 1 4 e d . . .
C22 C 0.6674(2) 0.3232(1) 0.5236(1) 0.0371(4) Uani 1 4 e d . . .
H22 H 0.7598 0.3110 0.5498 0.044 Uiso 1 4 e calc R . .
C23 C 0.6126(2) 0.3847(1) 0.5449(2) 0.0452(5) Uani 1 4 e d . . .
H23 H 0.6690 0.4144 0.5845 0.054 Uiso 1 4 e calc R . .
C24 C 0.4741(2) 0.4024(1) 0.5077(2) 0.0446(5) Uani 1 4 e d . . .
H24 H 0.4371 0.4436 0.5234 0.054 Uiso 1 4 e calc R . .
C25 C 0.3909(2) 0.3593(1) 0.4476(2) 0.0405(5) Uani 1 4 e d . . .
H25 H 0.2979 0.3715 0.4227 0.049 Uiso 1 4 e calc R . .
C26 C 0.4448(2) 0.2980(1) 0.4238(1) 0.0328(4) Uani 1 4 e d . . .
H26 H 0.3888 0.2693 0.3822 0.039 Uiso 1 4 e calc R . .
C31 C 0.7196(2) 0.1589(1) 0.5463(1) 0.0307(4) Uani 1 4 e d . . .
C32 C 0.6490(2) 0.1708(1) 0.6224(1) 0.0398(5) Uani 1 4 e d . . .
H32 H 0.5713 0.2000 0.6161 0.048 Uiso 1 4 e calc R . .
C33 C 0.6944(3) 0.1394(1) 0.7070(2) 0.0488(6) Uani 1 4 e d . . .
H33 H 0.6459 0.1466 0.7573 0.059 Uiso 1 4 e calc R . .
C34 C 0.8106(3) 0.0977(1) 0.7168(2) 0.0535(6) Uani 1 4 e d . . .
H34 H 0.8420 0.0773 0.7743 0.064 Uiso 1 4 e calc R . .
C35 C 0.8822(3) 0.0853(1) 0.6421(2) 0.0510(6) Uani 1 4 e d . . .
H35 H 0.9611 0.0568 0.6497 0.061 Uiso 1 4 e calc R . .
C36 C 0.8363(2) 0.1154(1) 0.5554(2) 0.0380(5) Uani 1 4 e d . . .
H36 H 0.8827 0.1066 0.5047 0.046 Uiso 1 4 e calc R . .
C41 C 0.7932(2) 0.20583(9) 0.3666(1) 0.0283(4) Uani 1 4 e d . . .
C42 C 0.8205(2) 0.1518(1) 0.3103(1) 0.0381(4) Uani 1 4 e d . . .
H42 H 0.7648 0.1130 0.3080 0.046 Uiso 1 4 e calc R . .
C43 C 0.9301(2) 0.1557(1) 0.2581(2) 0.0450(5) Uani 1 4 e d . . .
H43 H 0.9481 0.1196 0.2205 0.054 Uiso 1 4 e calc R . .
C44 C 1.0129(2) 0.2133(1) 0.2618(2) 0.0430(5) Uani 1 4 e d . . .
H44 H 1.0863 0.2160 0.2262 0.052 Uiso 1 4 e calc R . .
C45 C 0.9877(2) 0.2667(1) 0.3177(1) 0.0396(5) Uani 1 4 e d . . .
H45 H 1.0450 0.3050 0.3204 0.047 Uiso 1 4 e calc R . .
C46 C 0.8767(2) 0.2636(1) 0.3702(1) 0.0317(4) Uani 1 4 e d . . .
H46 H 0.8587 0.2999 0.4074 0.038 Uiso 1 4 e calc R . .
N1 N 0.2381(5) 0.4749(2) 0.0849(2) 0.1099(12) Uani 1 4 e d . . .
C1 C 0.3096(4) 0.4734(1) 0.1556(2) 0.0687(8) Uani 1 4 e d . . .
C2 C 0.3983(2) 0.47173(6) 0.2456(1) 0.0664(8) Uani 1 4 e d . . .
H2A H 0.3536 0.4970 0.2897 0.131(8) Uiso 1 4 e calc R . .
H2B H 0.4897 0.4912 0.2410 0.131(8) Uiso 1 4 e calc R . .
H2C H 0.4111 0.4258 0.2665 0.131(8) Uiso 1 4 e calc R . .
N2 N 0.3259(2) 0.30601(6) 0.1904(1) 0.0726(7) Uani 1 4 e d R . .
C3 C 0.2532(2) 0.30034(6) 0.1214(1) 0.0456(5) Uani 1 4 e d R . .
C4 C 0.1618(2) 0.29171(6) 0.0331(1) 0.0603(7) Uani 1 4 e d R . .
H4A H 0.2001 0.3163 -0.0145 0.16(1) Uiso 1 4 e calc R . .
H4B H 0.0680 0.3084 0.0376 0.16(1) Uiso 1 4 e calc R . .
H4C H 0.1561 0.2447 0.0171 0.16(1) Uiso 1 4 e 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
V O 1.608(2) . ?
V Cl1 2.3476(8) . ?
V Cl1 2.3753(8) 3 ?
V Cl2 2.3448(9) . ?
V Cl2 2.3626(9) 3 ?
P C11 1.797(2) . ?
P C21 1.798(2) . ?
P C31 1.799(2) . ?
P C41 1.796(2) . ?
C11 C16 1.391(3) . ?
C11 C12 1.396(3) . ?
C12 C13 1.382(3) . ?
C13 C14 1.375(3) . ?
C14 C15 1.384(3) . ?
C15 C16 1.386(3) . ?
C21 C26 1.393(3) . ?
C21 C22 1.397(3) . ?
C22 C23 1.379(3) . ?
C23 C24 1.383(3) . ?
C24 C25 1.376(3) . ?
C25 C26 1.383(3) . ?
C31 C36 1.392(3) . ?
C31 C32 1.395(3) . ?
C32 C33 1.380(3) . ?
C33 C34 1.367(4) . ?
C34 C35 1.385(4) . ?
C35 C36 1.395(3) . ?
C41 C46 1.389(3) . ?
C41 C42 1.394(3) . ?
C42 C43 1.378(3) . ?
C43 C44 1.382(3) . ?
C44 C45 1.376(3) . ?
C45 C46 1.391(3) . ?
N1 C1 1.135(4) . ?
C1 C2 1.435(4) . ?
N2 C3 1.126(4) . ?
C3 C4 1.437(4) . ?
