#------------------------------------------------------------------------------
#$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/14/2011439.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_2011439
loop_
_publ_author_name
'Gueddi, A.'
'Mernari, B.'
'Giorgi, M.'
'Pierrot, M.'
_publ_section_title
;
Two 2,5-bis(2-pyridinyl)-1,3,4-oxadiazole--metal complexes (M = Cu and Ni)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e426
_journal_page_last               e428
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu (C12 H8 N4 O)2 (H2 O)2] (C F3 S O3)2'
_chemical_formula_moiety         'C24 H20 Cu1 N8 O4 2+, 2 C F3 S O3 1-'
_chemical_formula_sum            'C26 H20 Cu F6 N8 O10 S2'
_chemical_formula_weight         846.15
_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                 147.261(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.5897(5)
_cell_length_b                   10.0316(4)
_cell_length_c                   22.6240(10)
_cell_measurement_temperature    298
_cell_volume                     1668.0(3)
_exptl_crystal_density_diffrn    1.685
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_[local]_cod_chemical_formula_sum_orig 'C26 H20 Cu1 F6 N8 O10 S2'
_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 

The following automatic conversions were performed:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
21 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2011439
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X,-Y,-Z
'-X,+Y+ 1/2,-Z+ 1/2'
'+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_occupancy
Cu1 1.0000(3) .5000(2) .50000(16) .08456(9) Uani 1.00
O4 .88392(7) .26501(5) .57921(4) .0841(3) Uani 1.00
O19 .69698(8) .56133(6) .34268(5) .1149(4) Uani 1.00
N1 .92817(9) .34318(6) .51247(5) .0768(4) Uani 1.00
N2 .86069(9) .21457(6) .47217(5) .0898(4) Uani 1.00
N7 1.03524(8) .58187(6) .60042(5) .0704(4) Uani 1.00
N13 .74169(11) .02811(7) .54208(6) .1321(5) Uani 1.00
C5 .93850(11) .36881(7) .57385(6) .0729(4) Uani 1.00
C3 .83674(11) .17214(7) .51331(6) .0780(5) Uani 1.00
C6 .99967(10) .49651(8) .62737(6) .0714(5) Uani 1.00
C8 1.09227(12) .70333(8) .64321(7) .0944(5) Uani 1.00
C9 1.11811(13) .74222(9) .71454(8) .1114(6) Uani 1.00
C10 1.08246(14) .65414(9) .74097(8) .1243(6) Uani 1.00
C11 1.02302(13) .52982(8) .69742(7) .1076(5) Uani 1.00
C12 .76331(11) .04330(7) .49486(7) .0784(4) Uani 1.00
C14 .66667(16) -.08712(10) .52078(9) .1560(8) Uani 1.00
C15 .61301(14) -.18473(9) .45611(9) .1281(6) Uani 1.00
C16 .63885(16) -.16700(9) .41041(9) .1445(7) Uani 1.00
C17 .71696(14) -.04974(8) .43012(8) .1212(6) Uani 1.00
H8 1.1217(11) .7529(8) .6280(6) .0500(7) Uiso 1.00
H9 1.1613(11) .8179(8) .7442(7) .0500(7) Uiso 1.00
H10 1.1198(10) .6758(7) .8026(6) 0(5) Uiso 1.00
H11 .9888(11) .4706(8) .7062(6) .0500(7) Uiso 1.00
H14 .6549(11) -.0938(7) .5550(6) 0(3) Uiso 1.00
H15 .5553(3) -.2631(2) .44249(16) .0500(7) Uiso 1.00
H16 .6065(3) -.2373(2) .36690(16) .0500(7) Uiso 1.00
H17 .732347 -.036731 .396240 .050000 Uiso 1.00
H19A .6226(3) .5319(2) .33417(16) .0500(7) Uiso 1.00
H19B .644975 .631429 .291909 .050000 Uiso 1.00
S20 .37858(4) .38621(3) .29278(2) .11292(17) Uani 1.00
F32 .3724(2) .50027(16) .39320(12) .0784(4) Uiso .44
F39 .5129(3) .29317(18) .45801(16) .0754(6) Uiso .41
O21 .5490(3) .4675(2) .37437(16) .0655(5) Uiso .41
O24 .2115(2) .45422(17) .19804(12) .0625(4) Uiso .60
C30 .38942(16) .36836(12) .37608(10) .1293(8) Uani 1.00
F31 .5072(6) .5073(4) .4360(3) .1422(11) Uiso .24
F33 .2989(2) .43978(19) .36146(13) .0798(4) Uiso .44
F34 .2520(3) .3407(2) .33626(15) .0940(5) Uiso .41
F35 .2481(3) .2661(2) .31740(14) .0786(5) Uiso .36
F50 .5468(2) .33319(15) .47854(12) .0740(5) Uiso .52
O22 .4969(4) .5165(3) .3475(2) .0763(9) Uiso .27
O23 .2763(8) .5090(6) .2261(5) .0922(17) Uiso .14
O25 .2063(5) .4013(3) .1878(3) .0791(11) Uiso .25
O26 .5352(3) .3929(3) .3441(2) .0677(6) Uiso .29
O27 .4690(5) .3028(4) .3000(3) .0766(9) Uiso .24
O28 .4158(4) .2589(2) .29189(19) .0917(6) Uiso .42
O29 .3251(4) .2289(3) .2642(2) .1055(8) Uiso .35
F36 .3161(6) .2120(4) .3286(3) .1097(13) Uiso .18
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 .05604(9) .03569(7) .04817(8) -.00915(7) .04809(8) -.00507(7)
O4 .0547(4) .0366(3) .0471(3) -.0074(2) .0461(3) -.0020(2)
O19 .0585(4) .0716(4) .0663(4) .0057(3) .0534(4) .0178(3)
N1 .0472(4) .0374(4) .0428(4) -.0066(3) .0400(4) -.0042(3)
N2 .0573(5) .0389(4) .0508(4) -.0049(3) .0484(4) -.0009(3)
N7 .0419(4) .0343(3) .0405(4) -.0055(3) .0365(4) -.0043(3)
N13 .0909(6) .0428(5) .0781(5) -.0145(4) .0780(6) -.0069(4)
C5 .0442(5) .0377(4) .0402(5) -.0035(3) .0374(5) .0013(3)
C3 .0492(5) .0365(4) .0428(5) -.0028(4) .0408(5) .0002(4)
C6 .0426(5) .0391(4) .0394(4) -.0048(4) .0366(4) -.0020(4)
C8 .0586(6) .0453(5) .0528(5) -.0083(4) .0497(5) -.0047(4)
C9 .0721(7) .0436(5) .0629(6) -.0144(5) .0594(6) -.0166(5)
C10 .0845(7) .0562(6) .0669(6) -.0112(5) .0699(7) -.0109(5)
C11 .0713(6) .0476(6) .0599(6) -.0061(4) .0603(6) -.0027(4)
C12 .0474(5) .0331(4) .0447(5) -.0023(3) .0392(5) .0031(3)
C14 .1010(9) .0571(6) .0951(9) -.0167(6) .0902(9) -.0044(6)
C15 .0733(8) .0455(6) .0786(7) -.0179(5) .0628(7) -.0053(5)
C16 .0938(9) .0475(6) .0810(8) -.0183(5) .0736(8) -.0217(5)
C17 .0813(7) .0470(5) .0670(6) -.0087(5) .0663(7) -.0077(4)
S20 .05818(18) .0833(2) .06017(17) .00497(14) .05187(17) -.00015(14)
C30 .0577(8) .0894(9) .0721(8) .0134(6) .0505(8) .0163(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O19 . . 2.3125(6) y
Cu1 N7 . . 2.0579(5) y
Cu1 N1 . . 1.9926(5) y
O4 C5 . . 1.3418(9) y
O4 C3 . . 1.3762(9) y
N1 N2 . . 1.3894(9) y
N1 C5 . . 1.2986(10) y
N2 C3 . . 1.2895(10) y
N7 C6 . . 1.3545(10) y
N7 C8 . . 1.3268(10) y
N13 C12 . . 1.3338(11) y
N13 C14 . . 1.3347(13) y
C5 C6 . . 1.4509(11) y
C3 C12 . . 1.4629(10) y
C6 C11 . . 1.3704(11) y
C8 C9 . . 1.3880(13) y
C9 C10 . . 1.3640(13) y
C10 C11 . . 1.3564(12) y
C12 C17 . . 1.3642(12) y
C14 C15 . . 1.3552(15) y
C15 C16 . . 1.355(2) y
C16 C17 . . 1.3830(13) y