#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/18/2011812.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_2011812
loop_
_publ_author_name
'Burgess, John'
'Fawcett, John'
'Palma, Vitor'
'Gilani, Syeda R.'
_publ_section_title
;
Fluoro-derivatives of bis(salicylideneaminato-N,O)copper(II)
 and -oxovanadium(IV)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              277
_journal_page_last               280
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[V(C14 H9 F3 NO2 )2 O]'
_chemical_formula_moiety         'C28 H18 F6 N2 O5 V'
_chemical_formula_sum            'C28 H18 F6 N2 O5 V'
_chemical_formula_weight         627.38
_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
_cell_angle_beta                 94.840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.392(3)
_cell_length_b                   10.048(2)
_cell_length_c                   9.6540(10)
_cell_measurement_temperature    190(2)
_cell_volume                     2647.6(7)
_diffrn_ambient_temperature      190(2)
_exptl_crystal_density_diffrn    1.574
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2011812
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
V1 .242777(17) .37345(5) .35089(5) .02800(16) Uani d . 1 . . V
O3 .23278(8) .4155(2) .1924(2) .0401(5) Uani d . 1 . . O
O1 .19193(7) .42688(19) .4617(2) .0359(5) Uani d . 1 . . O
O2 .48046(7) .5916(2) .3351(3) .0457(6) Uani d . 1 . . O
N1 .28262(8) .5400(2) .4313(2) .0272(6) Uani d . 1 . . N
C1 .20601(11) .7516(3) .6311(3) .0359(7) Uani d . 1 . . C
H1A .2297 .8166 .6511 .043 Uiso calc R 1 . . H
C2 .16018(12) .7683(3) .6755(4) .0429(8) Uani d . 1 . . C
H2A .1527 .8437 .7256 .051 Uiso calc R 1 . . H
C3 .12500(12) .6702(3) .6444(4) .0431(8) Uani d . 1 . . C
H3B .0937 .6810 .6733 .052 Uiso calc R 1 . . H
C4 .13569(11) .5577(3) .5718(3) .0357(7) Uani d . 1 . . C
H4A .1116 .4937 .5524 .043 Uiso calc R 1 . . H
C5 .18248(10) .5381(3) .5265(3) .0290(7) Uani d . 1 . . C
C6 .21778(10) .6387(3) .5560(3) .0275(6) Uani d . 1 . . C
C7 .26649(10) .6288(3) .5133(3) .0289(7) Uani d . 1 . . C
H7A .2888 .6927 .5481 .035 Uiso calc R 1 . . H
C8 .33364(10) .5504(3) .4067(3) .0271(7) Uani d . 1 . . C
C9 .34750(11) .5533(3) .2731(3) .0343(7) Uani d . 1 . . C
H9A .3240 .5448 .1982 .041 Uiso calc R 1 . . H
C10 .39641(11) .5690(3) .2503(3) .0401(8) Uani d . 1 . . C
H10A .4061 .5729 .1603 .048 Uiso calc R 1 . . H
C11 .43039(10) .5786(3) .3631(3) .0336(7) Uani d . 1 . . C
C12 .41766(11) .5694(3) .4954(3) .0366(8) Uani d . 1 . . C
H12A .4415 .5723 .5698 .044 Uiso calc R 1 . . H
C13 .36895(11) .5557(3) .5183(3) .0351(7) Uani d . 1 . . C
H13A .3597 .5500 .6086 .042 Uiso calc R 1 . . H
C14 .50091(11) .7098(4) .3568(4) .0460(9) Uani d . 1 . . C
F1 .50558(9) .7444(3) .4880(3) .0880(9) Uani d . 1 . . F
F2 .47591(8) .8061(2) .2910(3) .0795(8) Uani d . 1 . . F
F3 .54492(7) .7084(3) .3128(3) .0721(7) Uani d . 1 . . F
O1A .30372(7) .28880(19) .3958(3) .0424(6) Uani d . 1 . . O
O2A .00732(7) .1315(2) .3282(2) .0452(6) Uani d . 1 . . O
N1A .21137(8) .1805(2) .3503(2) .0286(6) Uani d . 1 . . N
C1A .30864(11) -.0715(3) .3644(3) .0318(7) Uani d . 1 . . C
H1AA .2879 -.1446 .3519 .038 Uiso calc R 1 . . H
C2A .35828(11) -.0913(3) .3790(3) .0356(7) Uani d . 1 . . C
H2AA .3712 -.1769 .3771 .043 Uiso calc R 1 . . H
C3A .38914(11) .0183(3) .3967(3) .0357(7) Uani d . 1 . . C
H3AA .4229 .0055 .4055 .043 Uiso calc R 1 . . H
C4A .37078(11) .1444(3) .4012(3) .0376(8) Uani d . 1 . . C
H4AA .3921 .2163 .4131 .045 Uiso calc R 1 . . H
C5A .31979(11) .1667(3) .3881(3) .0327(7) Uani d . 1 . . C
C6A .28835(10) .0566(3) .3680(3) .0284(7) Uani d . 1 . . C
C7A .23610(11) .0702(3) .3559(3) .0296(7) Uani d . 1 . . C
H7AA .2180 -.0082 .3515 .036 Uiso calc R 1 . . H
C8A .15896(10) .1670(3) .3452(3) .0287(7) Uani d . 1 . . C
C9A .13016(11) .2461(3) .2540(3) .0365(7) Uani d . 1 . . C
H9AA .1447 .3072 .1980 .044 Uiso calc R 1 . . H
C10A .07986(11) .2345(3) .2460(3) .0397(8) Uani d . 1 . . C
H10B .0602 .2881 .1857 .048 Uiso calc R 1 . . H
C11A .05929(10) .1427(3) .3282(3) .0356(7) Uani d . 1 . . C
C12A .08689(11) .0632(3) .4204(3) .0380(8) Uani d . 1 . . C
H12B .0721 .0019 .4756 .046 Uiso calc R 1 . . H
C13A .13730(11) .0767(3) .4291(3) .0337(7) Uani d . 1 . . C
H13B .1567 .0248 .4916 .040 Uiso calc R 1 . . H
C14A -.01696(12) .0865(4) .2138(4) .0491(9) Uani d . 1 . . C
F1A -.01826(10) .1692(4) .1105(3) .1131(12) Uani d . 1 . . F
F2A .00147(8) -.0241(3) .1692(3) .1000(11) Uani d . 1 . . F
F3A -.06253(6) .0622(2) .2406(2) .0602(6) Uani d . 1 . . F
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
V1 .0296(3) .0194(3) .0338(3) -.0010(2) -.0039(2) -.0010(2)
O3 .0471(13) .0334(12) .0384(13) -.0092(10) -.0054(10) .0008(10)
O1 .0326(11) .0249(11) .0503(14) -.0043(9) .0048(10) -.0057(10)
O2 .0263(11) .0480(14) .0630(16) .0065(10) .0051(10) -.0079(12)
N1 .0278(12) .0208(12) .0324(14) -.0005(10) -.0023(10) .0005(11)
C1 .0378(17) .0281(17) .0409(19) .0002(13) -.0012(14) -.0035(15)
C2 .047(2) .0326(18) .049(2) .0078(15) .0061(16) -.0082(16)
C3 .0363(17) .0389(19) .055(2) .0071(15) .0097(16) .0013(17)
C4 .0327(16) .0311(17) .043(2) -.0035(13) .0030(14) .0041(15)
C5 .0297(15) .0263(16) .0302(17) .0017(12) -.0031(12) .0032(13)
C6 .0326(15) .0229(15) .0261(16) -.0005(12) -.0027(12) .0010(13)
C7 .0341(15) .0206(14) .0309(17) -.0035(13) -.0031(13) .0012(14)
C8 .0329(15) .0179(14) .0298(18) -.0018(12) -.0011(13) -.0021(13)
C9 .0324(16) .0364(18) .0328(19) -.0010(14) -.0056(13) -.0045(15)
C10 .0407(18) .048(2) .0330(19) .0002(16) .0078(14) -.0084(16)
C11 .0261(15) .0316(16) .043(2) .0070(13) .0004(14) -.0037(15)
C12 .0312(16) .0396(18) .037(2) .0011(14) -.0096(14) .0023(15)
C13 .0365(17) .0372(18) .0310(18) -.0003(14) .0001(14) .0029(15)
C14 .0317(18) .057(2) .050(2) .0021(17) .0078(16) .0073(19)
F1 .0890(18) .119(2) .0569(15) -.0580(17) .0132(13) -.0208(15)
F2 .0541(13) .0643(15) .121(2) .0095(12) .0106(13) .0380(15)
F3 .0348(11) .0877(17) .0963(18) -.0021(11) .0205(11) .0069(15)
O1A .0301(11) .0211(11) .0738(17) .0003(9) -.0093(11) -.0048(11)
O2A .0295(11) .0583(15) .0485(15) .0006(11) .0060(10) -.0112(13)
N1A .0310(13) .0239(13) .0298(14) -.0029(11) -.0040(10) .0002(11)
C1A .0414(17) .0246(15) .0291(17) -.0001(13) .0008(13) .0024(13)
C2A .0490(19) .0250(16) .0324(18) .0093(14) .0017(14) .0024(14)
C3A .0376(17) .0336(17) .0352(18) .0077(14) -.0013(14) .0033(15)
C4A .0323(16) .0319(17) .047(2) -.0006(14) -.0050(14) .0005(15)
C5A .0379(17) .0220(16) .0369(18) .0010(13) -.0047(14) -.0010(14)
C6A .0330(15) .0230(15) .0285(17) .0014(13) -.0015(12) -.0001(13)
C7A .0403(17) .0223(15) .0255(17) -.0051(14) -.0010(13) -.0011(13)
C8A .0307(15) .0234(15) .0309(17) -.0023(12) -.0038(13) -.0066(13)
C9A .0346(17) .0296(17) .0443(19) -.0050(13) -.0025(14) .0040(15)
C10A .0349(17) .0341(17) .048(2) .0022(14) -.0067(15) .0025(16)
C11A .0299(15) .0391(18) .0378(19) -.0022(14) .0029(14) -.0078(16)
C12A .0413(18) .0390(18) .0344(19) -.0047(15) .0060(14) .0021(15)
C13A .0396(17) .0328(16) .0280(17) .0003(14) -.0015(13) -.0013(14)
C14A .0356(19) .054(2) .058(3) -.0079(17) .0070(17) -.003(2)
F1A .0808(19) .167(3) .085(2) -.061(2) -.0303(15) .049(2)
F2A .0482(13) .108(2) .145(3) -.0075(14) .0133(15) -.082(2)
F3A .0298(10) .0668(14) .0841(16) -.0058(10) .0048(10) -.0090(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
V1 O3 . 1.589(2) ?
V1 O1A . 1.891(2) ?
V1 O1 . 1.904(2) ?
V1 N1 . 2.110(2) ?
V1 N1A . 2.121(2) ?
O1 C5 . 1.317(3) ?
O2 C14 . 1.322(4) ?
O2 C11 . 1.426(3) ?
N1 C7 . 1.295(4) ?
N1 C8 . 1.441(3) ?
C1 C2 . 1.371(4) ?
C1 C6 . 1.399(4) ?
C2 C3 . 1.394(5) ?
C3 C4 . 1.374(5) ?
C4 C5 . 1.403(4) ?
C5 C6 . 1.411(4) ?
C6 C7 . 1.433(4) ?
C8 C9 . 1.374(4) ?
C8 C13 . 1.387(4) ?
C9 C10 . 1.385(4) ?
C10 C11 . 1.375(4) ?
C11 C12 . 1.355(4) ?
C12 C13 . 1.378(4) ?
C14 F1 . 1.310(4) ?
C14 F3 . 1.312(4) ?
C14 F2 . 1.317(4) ?
O1A C5A . 1.308(3) ?
O2A C14A . 1.320(4) ?
O2A C11A . 1.428(3) ?
N1A C7A . 1.297(4) ?
N1A C8A . 1.439(4) ?
C1A C2A . 1.370(4) ?
C1A C6A . 1.404(4) ?
C2A C3A . 1.390(4) ?
C3A C4A . 1.366(4) ?
C4A C5A . 1.409(4) ?
C5A C6A . 1.405(4) ?
C6A C7A . 1.433(4) ?
C8A C13A . 1.383(4) ?
C8A C9A . 1.383(4) ?
C9A C10A . 1.378(4) ?
C10A C11A . 1.368(4) ?
C11A C12A . 1.374(4) ?
C12A C13A . 1.383(4) ?
C14A F1A . 1.297(5) ?
C14A F2A . 1.308(4) ?
C14A F3A . 1.319(4) ?