#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011440.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_2011440
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          '[Ni (C12 H8 N4 O)2 (H2 O)2] (Cl O4)2'
_chemical_formula_moiety         'C24 H20 N8 Ni1 O4 2+, 2Cl O4 1-'
_chemical_formula_sum            'C24 H20 Cl2 N8 Ni O12'
_chemical_formula_weight         742.09
_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                90.000(10)
_cell_angle_beta                 147.752(3)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            2
_cell_length_a                   13.6569(9)
_cell_length_b                   10.9630(7)
_cell_length_c                   18.9210(10)
_cell_measurement_temperature    298
_cell_volume                     1511.6(3)
_exptl_crystal_density_diffrn    1.63
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_[local]_cod_chemical_formula_sum_orig 'C24 H20 Cl2 N8 Ni1 O12 '
_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
19 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2011440
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
Ni1 1.0000(12) .0000(7) .5000(9) .05908(10) Uani 1.00
O4 .80944(8) .31370(5) .29582(6) .0660(4) Uani 1.00
O19 .72808(19) -.04771(12) .36100(14) .0464(5) Uiso .70
N7 .99810(10) .15823(6) .56207(7) .0593(4) Uani 1.00
N1 .89218(10) .12400(7) .36473(8) .0673(4) Uani 1.00
N2 .82664(11) .13095(7) .25552(8) .0724(5) Uani 1.00
N13 .71494(13) .41901(8) .11014(9) .1112(6) Uani 1.00
C8 1.05543(13) .17044(9) .66311(10) .0814(6) Uani 1.00
C3 .77954(12) .24357(8) .21840(9) .0604(5) Uani 1.00
C12 .69564(13) .29941(9) .10496(9) .0671(6) Uani 1.00
C5 .87808(12) .23213(8) .38333(9) .0569(5) Uani 1.00
C10 .98463(16) .38263(9) .62044(12) .1118(7) Uani 1.00
C6 .93273(12) .25918(8) .48921(9) .0648(5) Uani 1.00
C11 .92233(14) .37183(8) .51420(11) .0949(6) Uani 1.00
C16 .52173(18) .28653(13) -.10519(12) .1262(9) Uani 1.00
C9 1.05094(15) .28269(10) .69534(11) .0993(7) Uani 1.00
C15 .53784(17) .40908(13) -.10198(12) .1146(9) Uani 1.00
C14 .63497(18) .47095(10) .00582(13) .1339(8) Uani 1.00
C17 .6018(12) .2285(7) .0005(9) .1138(7) Uani 1.00
Cl20 .34489(4) .16979(2) .07457(3) .07809(15) Uani 1.00
O24 .5007(6) .1094(5) .1627(5) .1346(17) Uiso .30
O29 .2675(4) .1371(3) .0991(3) .0460(9) Uiso .30
O27 .4042(3) .0495(2) .1340(3) .0508(7) Uiso .30
O22 .4046(10) .1429(6) .0374(7) .114(2) Uiso .20
O21 .2771(10) .1419(5) -.0400(6) .0815(16) Uiso .20
H8 1.1013(9) .0995(6) .7150(7) .050000 Uiso 1.00
H10 .9796(9) .4604(6) .6406(7) .050000 Uiso 1.00
H11 .8735(9) .4392(6) .4580(7) .050000 Uiso 1.00
H16 .4560(9) .2396(6) -.1799(7) .050000 Uiso 1.00
H9 1.0946(9) .2908(6) .7696(7) .050000 Uiso 1.00
H15 .4796(9) .4516(6) -.1758(7) .050000 Uiso 1.00
H14 .6502(9) .5576(6) .0104(7) .050000 Uiso 1.00
H17 .5935(12) .1557(8) .0007(9) .050000 Uiso 1.00
O18 .7453(4) -.0379(2) .3901(3) .0280(8) Uiso .30
O36 .1857(5) .1623(3) -.0713(3) .0628(9) Uiso .30
O38 .4758(3) .26310(17) .1794(2) .0694(5) Uiso .50
O37 .1709(6) .1927(4) -.0190(5) .0666(11) Uiso .20
O39 .3991(4) .2948(3) .1129(3) .0740(10) Uiso .30
O41 .3529(10) .2076(7) .0042(7) .0350(17) Uiso .10
O40 .4369(3) .0568(2) .1172(2) .0577(6) Uiso .40
O42 .2126(7) .2200(4) -.0456(5) .1096(15) Uiso .30
O43 .2109(7) .1413(5) .0462(5) .0424(12) Uiso .20
O44 .2319(6) .1933(4) .0691(5) .0461(11) Uiso .20
O45 .4758(6) .2531(4) .1371(5) .0641(13) Uiso .20
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
Ni1 .03588(9) .02510(9) .03094(10) .00563(9) .02779(9) .00546(9)
O4 .0392(4) .0309(3) .0353(4) .0074(3) .0319(4) .0088(3)
N7 .0353(4) .0312(4) .0300(5) .0033(4) .0279(4) .0036(3)
N1 .0405(5) .0327(4) .0355(5) .0057(4) .0329(4) .0053(4)
N2 .0452(5) .0387(5) .0348(5) .0040(4) .0345(5) .0037(4)
N13 .0774(7) .0456(6) .0519(6) .0084(5) .0559(6) .0119(4)
C8 .0506(6) .0383(6) .0415(6) .0022(5) .0395(6) .0029(5)
C3 .0335(5) .0382(6) .0298(6) -.0016(4) .0267(5) -.0012(4)
C12 .0364(6) .0457(6) .0333(6) .0052(5) .0300(5) .0076(5)
C5 .0322(5) .0255(5) .0317(5) .0039(4) .0267(5) .0058(4)
C10 .0730(8) .0361(6) .0634(8) .0002(6) .0606(7) -.0056(5)
C6 .0360(5) .0281(5) .0391(6) .0017(4) .0328(5) .0015(4)
C11 .0587(7) .0306(5) .0571(7) .0093(5) .0513(7) .0069(5)
C16 .0809(9) .0971(11) .0446(8) -.0204(8) .0536(8) -.0147(7)
C9 .0639(7) .0551(7) .0466(7) -.0038(6) .0490(7) -.0087(6)
C15 .0655(8) .0897(10) .0482(8) .0084(7) .0490(8) .0230(7)
C14 .0929(9) .0504(8) .0649(9) .0080(6) .0683(9) .0147(6)
C17 .071(3) .0548(7) .0557(7) -.0105(7) .0533(4) .0005(7)
Cl20 .04044(15) .04215(15) .04118(16) .00797(13) .03183(14) .01087(12)
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
Ni1 O18 . . 2.088(2) y
Ni1 O19 . . 2.1122(13) y
Ni1 N7 . . 2.1073(7) y
Ni1 N1 . . 2.0475(7) y
O4 C3 . . 1.3755(10) y
O4 C5 . . 1.3396(10) y
N7 C8 . . 1.3244(11) y
N7 C6 . . 1.3567(10) y
N1 N2 . . 1.3958(10) y
N1 C5 . . 1.2965(10) y
N2 C3 . . 1.2912(11) y
N13 C12 . . 1.3246(12) y
N13 C14 . . 1.3292(13) y
C8 C9 . . 1.3975(13) y
C3 C12 . . 1.4611(12) y
C12 C17 . . 1.3665(10) y
C5 C6 . . 1.4591(12) y
C10 C11 . . 1.3732(14) y
C10 C9 . . 1.3631(14) y
C6 C11 . . 1.3721(12) y
C16 C15 . . 1.354(2) y
C16 C17 . . 1.3795(13) y
C15 C14 . . 1.343(2) y