#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011810.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_2011810
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  277
_journal_page_last  280
_publ_section_title
;
Fluoro-derivatives of bis(salicylideneaminato-N,O)copper(II)
 and -oxovanadium(IV)
;
loop_
_publ_author_name
  'Burgess, John'
  'Fawcett, John'
  'Palma, Vitor'
  'Gilani, Syeda R.'
_chemical_formula_moiety  'C30 H16 Cu F12 N2 O2'
_chemical_formula_sum  'C30 H16 Cu F12 N2 O2'
_chemical_formula_iupac  '[Cu(C15 H8 F6 NO )2 ]'
_chemical_formula_weight  727.98
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
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'
_cell_length_a  14.607(2)
_cell_length_b  7.4230(10)
_cell_length_c  27.109(2)
_cell_angle_alpha  90
_cell_angle_beta  98.070(10)
_cell_angle_gamma  90
_cell_volume  2910.3(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  290(2)
_exptl_crystal_density_diffrn  1.662
_diffrn_ambient_temperature  290(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  .04523(7)  .2500  .04873(18) Uani d S 1 . . Cu
  O1  .07155(14)  -.0100(3)  .20003(6)  .0644(6) Uani d . 1 . . O
  N1  .10804(14)  .1119(3)  .29840(7)  .0428(5) Uani d . 1 . . N
  F1  .2457(6)  .0477(15)  .4946(4)  .141(5) Uani d P  .68 A 1 F
  F2  .1175(6)  .008(2)  .5179(3)  .166(5) Uani d P  .68 A 1 F
  F3  .1671(11)  -.1715(10)  .4693(3)  .173(4) Uani d P  .68 A 1 F
  F1'  .1640(14)  .107(2)  .5225(4)  .121(6) Uani d P  .32 A 2 F
  F2'  .1169(11)  -.133(3)  .4888(7)  .125(6) Uani d P  .32 A 2 F
  F3'  .2422(11)  -.036(4)  .4795(8)  .134(9) Uani d P  .32 A 2 F
  F4  -.1141(9)  .5085(19)  .3699(4)  .135(5) Uani d P  .60 B 1 F
  F5  -.0082(6)  .6369(12)  .4171(8)  .158(4) Uani d P  .60 B 1 F
  F6  -.0968(11)  .462(2)  .4450(5)  .155(5) Uani d P  .60 B 1 F
  F4'  -.0423(19)  .621(2)  .3779(9)  .162(8) Uani d P  .40 B 2 F
  F5'  -.1383(8)  .440(4)  .3940(12)  .181(9) Uani d P  .40 B 2 F
  F6'  -.0524(15)  .548(3)  .4493(4)  .124(6) Uani d P  .40 B 2 F
  C1  .3113(2)  .1352(4)  .23410(13)  .0676(9) Uani d . 1 . . C
  H1A  .3522  .1719  .2617  .081 Uiso calc R 1 . . H
  C2  .3413(3)  .1227(5)  .18828(16)  .0841(12) Uani d . 1 . . C
  H2A  .4019  .1522  .1847  .101 Uiso calc R 1 . . H
  C3  .2805(3)  .0657(6)  .14766(15)  .0870(12) Uani d . 1 . . C
  H3A  .3008  .0573  .1167  .104 Uiso calc R 1 . . H
  C4  .1915(3)  .0216(5)  .15185(11)  .0775(11) Uani d . 1 . . C
  H4A  .1524  -.0174  .1238  .093 Uiso calc R 1 . . H
  C5  .1572(2)  .0342(4)  .19826(10)  .0555(7) Uani d . 1 . . C
  C6  .21893(19)  .0931(4)  .23969(10)  .0527(7) Uani d . 1 . . C
  C7  .19147(18)  .1230(4)  .28766(10)  .0494(7) Uani d . 1 . . C
  H7A  .2378  .1530  .3135  .059 Uiso calc R 1 . . H
  C8  .09357(16)  .1553(4)  .34829(9)  .0416(6) Uani d . 1 . . C
  C9  .13664(17)  .0633(4)  .38885(9)  .0493(6) Uani d . 1 . . C
  H9A  .1784  -.0284  .3849  .059 Uiso calc R 1 . . H
  C10  .11714(19)  .1089(4)  .43604(9)  .0547(7) Uani d . 1 A . C
  C11  .05585(19)  .2440(4)  .44253(10)  .0586(8) Uani d . 1 . . C
  H11A  .0435  .2737  .4743  .070 Uiso calc R 1 . . H
  C12  .01275(17)  .3356(4)  .40126(9)  .0506(7) Uani d . 1 B . C
  C13  .02999(17)  .2892(4)  .35440(9)  .0459(6) Uani d . 1 . . C
  H13A  -.0011  .3478  .3267  .055 Uiso calc R 1 . . H
  C14  .1618(3)  .0015(7)  .48027(13)  .0826(12) Uani d . 1 . . C
  C15  -.0527(3)  .4862(6)  .40737(14)  .0764(10) Uani d . 1 . . C
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  .0526(3)  .0581(3)  .0356(2)  .000  .00683(18)  .000
  O1  .0607(13)  .0915(17)  .0407(10)  .0219(11)  .0059(9)  -.0081(10)
  N1  .0478(12)  .0451(13)  .0365(10)  .0029(10)  .0099(9)  -.0012(9)
  F1  .105(6)  .175(8)  .120(6)  -.001(5)  -.061(5)  .036(5)
  F2  .144(6)  .285(15)  .076(5)  .077(7)  .044(5)  .089(7)
  F3  .305(13)  .092(4)  .098(4)  .041(7)  -.054(6)  .033(4)
  F1'  .179(16)  .141(11)  .035(4)  .055(9)  -.013(7)  .002(5)
  F2'  .137(10)  .125(14)  .111(12)  -.040(10)  .013(7)  .065(10)
  F3'  .080(11)  .22(2)  .112(12)  .074(12)  .039(10)  .101(15)
  F4  .121(9)  .183(12)  .091(4)  .105(9)  -.022(4)  -.026(5)
  F5  .129(5)  .073(4)  .277(12)  .010(3)  .045(9)  -.056(7)
  F6  .169(10)  .174(11)  .149(10)  .089(7)  .113(9)  .035(7)
  F4'  .23(2)  .104(10)  .179(12)  .105(11)  .129(13)  .060(10)
  F5'  .053(4)  .205(17)  .28(2)  .034(7)  .005(10)  -.140(17)
  F6'  .151(13)  .137(13)  .078(7)  .057(8)  -.005(7)  -.066(9)
  C1  .070(2)  .0483(18)  .092(2)  .0023(15)  .0360(18)  -.0063(17)
  C2  .089(3)  .059(2)  .119(3)  .009(2)  .068(3)  .004(2)
  C3  .113(3)  .081(3)  .078(2)  .037(2)  .055(2)  .018(2)
  C4  .097(3)  .090(3)  .0512(17)  .040(2)  .0274(17)  .0098(17)
  C5  .069(2)  .0529(17)  .0472(15)  .0237(16)  .0178(13)  .0061(14)
  C6  .0620(17)  .0404(16)  .0610(17)  .0073(13)  .0275(14)  -.0012(13)
  C7  .0520(16)  .0434(16)  .0537(15)  .0039(13)  .0110(12)  -.0017(13)
  C8  .0394(13)  .0460(15)  .0394(12)  -.0006(12)  .0055(10)  -.0030(12)
  C9  .0429(14)  .0576(18)  .0472(14)  .0066(14)  .0060(11)  .0022(14)
  C10  .0506(16)  .071(2)  .0414(14)  .0005(15)  .0024(12)  .0063(13)
  C11  .0571(17)  .082(2)  .0385(14)  .0010(16)  .0117(12)  -.0066(14)
  C12  .0455(15)  .0581(18)  .0487(15)  .0047(13)  .0090(12)  -.0077(14)
  C13  .0458(14)  .0489(16)  .0420(13)  .0003(13)  .0032(11)  .0005(12)
  C14  .083(3)  .112(4)  .052(2)  .013(3)  .0061(19)  .018(2)
  C15  .078(3)  .087(3)  .067(2)  .022(2)  .020(2)  -.008(2)
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 2 1.8688(18) ?
  Cu1 O1 . 1.8688(18) ?
  Cu1 N1 . 1.969(2) ?
  Cu1 N1 2 1.969(2) ?
  O1 C5 . 1.300(4) ?
  N1 C7 . 1.295(3) ?
  N1 C8 . 1.435(3) ?
  F1 C14 . 1.279(9) ?
  F2 C14 . 1.285(8) ?
  F3 C14 . 1.323(8) ?
  F1' C14 . 1.381(13) ?
  F2' C14 . 1.234(13) ?
  F3' C14 . 1.210(15) ?
  F4 C15 . 1.268(8) ?
  F5 C15 . 1.302(8) ?
  F6 C15 . 1.292(8) ?
  F4' C15 . 1.300(11) ?
  F5' C15 . 1.297(13) ?
  F6' C15 . 1.226(9) ?
  C1 C2 . 1.377(4) ?
  C1 C6 . 1.413(4) ?
  C2 C3 . 1.381(5) ?
  C3 C4 . 1.360(5) ?
  C4 C5 . 1.421(4) ?
  C5 C6 . 1.408(4) ?
  C6 C7 . 1.431(3) ?
  C8 C9 . 1.370(3) ?
  C8 C13 . 1.386(3) ?
  C9 C10 . 1.391(4) ?
  C10 C11 . 1.372(4) ?
  C10 C14 . 1.510(4) ?
  C11 C12 . 1.383(4) ?
  C12 C13 . 1.373(3) ?
  C12 C15 . 1.496(4) ?