#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011811.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_2011811
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          '[Cu(C14 H9 F3 NO2 )2 ]'
_chemical_formula_moiety         'C28 H18 Cu F6 N2 O4'
_chemical_formula_sum            'C28 H18 Cu F6 N2 O4'
_chemical_formula_weight         623.98
_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                 95.870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.7680(10)
_cell_length_b                   10.6630(10)
_cell_length_c                   8.3200(10)
_cell_measurement_temperature    290(2)
_cell_volume                     1303.3(2)
_diffrn_ambient_temperature      290(2)
_exptl_crystal_density_diffrn    1.590
_[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               2011811
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
Cu1 .0000 .5000 .0000 .0504(2) Uani d S 1 . . Cu
O1 -.09046(16) .4715(2) .1386(3) .0605(6) Uani d . 1 . . O
O2 .45468(18) .6337(4) .1211(4) .1034(11) Uani d . 1 A . O
N1 .08397(16) .5702(2) .1848(3) .0481(6) Uani d . 1 . . N
C1 -.0597(2) .6744(3) .4934(4) .0583(8) Uani d . 1 . . C
H1A -.0143 .7188 .5548 .070 Uiso calc R 1 . . H
C2 -.1451(3) .6743(3) .5395(4) .0638(9) Uani d . 1 . . C
H2A -.1582 .7192 .6301 .077 Uiso calc R 1 . . H
C3 -.2129(2) .6063(3) .4498(4) .0627(9) Uani d . 1 . . C
H3A -.2717 .6059 .4806 .075 Uiso calc R 1 . . H
C4 -.1938(2) .5399(3) .3165(4) .0568(8) Uani d . 1 . . C
H4A -.2401 .4946 .2585 .068 Uiso calc R 1 . . H
C5 -.1058(2) .5383(3) .2650(4) .0498(7) Uani d . 1 . . C
C6 -.0376(2) .6093(3) .3555(4) .0472(7) Uani d . 1 . . C
C7 .0541(2) .6128(3) .3147(4) .0505(7) Uani d . 1 . . C
H7A .0968 .6497 .3899 .061 Uiso calc R 1 . . H
C8 .1794(2) .5868(3) .1727(4) .0534(8) Uani d . 1 . . C
C9 .2315(3) .4859(3) .1331(4) .0610(9) Uani d . 1 . . C
H9A .2042 .4081 .1135 .073 Uiso calc R 1 . . H
C10 .3230(3) .4991(4) .1222(5) .0712(10) Uani d . 1 . . C
H10A .3583 .4305 .0991 .085 Uiso calc R 1 . . H
C11 .3612(2) .6149(5) .1459(5) .0764(11) Uani d . 1 . . C
C12 .3113(2) .7176(4) .1843(6) .0870(14) Uani d . 1 . . C
H12A .3389 .7955 .2016 .104 Uiso calc R 1 . . H
C13 .2195(2) .7025(3) .1967(5) .0733(11) Uani d . 1 . . C
H13A .1845 .7711 .2213 .088 Uiso calc R 1 . . H
C14 .5165(3) .6233(10) .2400(10) .120(2) Uani d . 1 . . C
F1 .5929(6) .6707(9) .1966(18) .142(3) Uani d P .67 A 1 F
F2 .4999(6) .6715(19) .3717(14) .171(8) Uani d P .67 A 1 F
F3 .5278(9) .5022(14) .2734(18) .186(5) Uani d P .67 A 1 F
F1' .5956(14) .592(3) .217(4) .187(15) Uani d P .33 A 2 F
F2' .5135(18) .743(3) .303(5) .28(2) Uani d P .33 A 2 F
F3' .5016(19) .569(4) .360(4) .222(19) Uani d P .33 A 2 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
Cu1 .0541(3) .0448(3) .0503(3) -.0076(2) -.0041(2) -.0045(3)
O1 .0639(14) .0628(15) .0542(14) -.0193(11) .0039(11) -.0109(10)
O2 .0549(16) .152(3) .103(2) -.0002(17) .0064(16) -.011(2)
N1 .0493(14) .0395(13) .0534(15) -.0003(11) -.0052(11) .0010(12)
C1 .079(2) .0372(16) .0565(19) -.0013(15) -.0041(17) -.0025(14)
C2 .086(2) .0457(18) .061(2) .0084(18) .0150(18) -.0011(16)
C3 .066(2) .0512(19) .073(2) .0095(16) .0129(18) .0073(17)
C4 .0592(19) .0530(18) .057(2) -.0047(15) -.0007(15) .0052(15)
C5 .0587(18) .0407(15) .0477(18) -.0004(13) -.0052(14) .0056(13)
C6 .0577(18) .0340(14) .0477(16) .0030(13) -.0058(13) .0040(13)
C7 .0568(18) .0376(15) .0530(17) -.0003(13) -.0140(14) .0013(14)
C8 .0488(17) .0479(17) .0602(19) .0004(14) -.0096(14) .0039(15)
C9 .068(2) .053(2) .061(2) .0051(16) -.0002(16) -.0037(16)
C10 .065(2) .080(3) .068(2) .022(2) .0039(17) -.007(2)
C11 .0466(19) .105(3) .076(3) .004(2) -.0034(17) -.005(2)
C12 .053(2) .068(2) .137(4) -.0102(19) -.006(2) -.012(3)
C13 .0541(19) .053(2) .111(3) .0005(16) -.003(2) -.010(2)
C14 .055(3) .188(8) .113(5) .013(4) -.002(3) -.036(6)
F1 .048(4) .179(8) .199(7) .003(5) .007(4) -.026(7)
F2 .085(5) .30(2) .121(7) .019(10) -.009(5) -.107(11)
F3 .131(8) .182(9) .232(13) .075(6) -.039(8) .000(7)
F1' .057(9) .31(4) .184(19) .08(2) -.019(10) -.10(3)
F2' .145(16) .29(3) .39(5) -.104(18) .06(2) -.21(3)
F3' .15(2) .32(5) .19(3) .00(3) -.06(2) .11(3)
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
Cu1 O1 . 1.877(2) ?
Cu1 O1 3_565 1.877(2) ?
Cu1 N1 3_565 2.018(2) ?
Cu1 N1 . 2.018(2) ?
O1 C5 . 1.309(4) ?
O2 C14 . 1.280(7) ?
O2 C11 . 1.430(4) ?
N1 C7 . 1.291(4) ?
N1 C8 . 1.434(4) ?
C1 C2 . 1.355(5) ?
C1 C6 . 1.407(4) ?
C2 C3 . 1.390(5) ?
C3 C4 . 1.370(5) ?
C4 C5 . 1.409(5) ?
C5 C6 . 1.414(4) ?
C6 C7 . 1.430(4) ?
C8 C13 . 1.374(5) ?
C8 C9 . 1.382(5) ?
C9 C10 . 1.370(6) ?
C10 C11 . 1.364(6) ?
C11 C12 . 1.376(6) ?
C12 C13 . 1.380(5) ?
C14 F3' . 1.19(3) ?
C14 F1' . 1.25(2) ?
C14 F2 . 1.257(12) ?
C14 F1 . 1.321(13) ?
C14 F3 . 1.328(18) ?
C14 F2' . 1.38(3) ?