#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/08/2200887.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_2200887
loop_
_publ_author_name
'Kristiansson, Olof'
_publ_section_title
;
Bis(pyrazine-2-carboxamide)bis(trifluoromethanesulphonato)copper(II)
monohydrate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m130
_journal_page_last               m132
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu (C5 H5 N3 O)2 (CF3 SO3 )2 ] , H2 O'
_chemical_formula_moiety         'C12 H10 Cu F6 N6 O8 S2, H2 O'
_chemical_formula_sum            'C12 H12 Cu F6 N6 O9 S2'
_chemical_formula_weight         625.94
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9014(7)
_cell_length_b                   13.7809(11)
_cell_length_c                   18.8910(15)
_cell_measurement_temperature    295(2)
_cell_volume                     2317.3(3)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.794
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2200887
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
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 .0000 .0000 .03429(14) Uani d S 1 . . Cu
O1 .04724(18) -.06811(10) .08735(7) .0350(3) Uani d . 1 . . O
O2 -.5000 .2722(2) .2500 .0551(7) Uani d S 1 . . O
N1 .10327(19) .10799(12) .04774(9) .0325(4) Uani d . 1 . . N
N2 .1408(2) -.04973(16) .19627(10) .0398(5) Uani d . 1 . . N
N4 .2283(3) .24654(14) .13453(11) .0564(6) Uani d . 1 . . N
C2 .1308(3) .19622(16) .02345(12) .0410(5) Uani d . 1 . . C
H2 .1076 .2119 -.0232 .049 Uiso calc R 1 . . H
C3 .1943(3) .26512(17) .06748(13) .0497(6) Uani d . 1 . . C
H3 .2139 .3266 .0495 .060 Uiso calc R 1 . . H
C5 .2009(3) .15719(17) .15810(12) .0444(6) Uani d . 1 . . C
H5 .2239 .1418 .2048 .053 Uiso calc R 1 . . H
C6 .1392(2) .08705(15) .11497(11) .0314(4) Uani d . 1 . . C
C7 .1054(2) -.01598(14) .13424(11) .0308(4) Uani d . 1 . . C
S10 -.30289(7) .07843(5) .11977(3) .04407(19) Uani d . 1 . . S
O10 -.4075(3) .1563(2) .12653(13) .0913(8) Uani d . 1 . . O
O11 -.2040(2) .06537(15) .17885(9) .0657(5) Uani d . 1 . . O
O12 -.2302(2) .07279(14) .05245(8) .0560(5) Uani d . 1 . . O
C10 -.4188(5) -.0307(4) .1209(2) .0909(12) Uani d . 1 . . C
F10 -.5260(4) -.0222(3) .0741(2) .1633(16) Uani d . 1 . . F
F11 -.4921(3) -.0372(3) .1791(2) .1665(14) Uani d . 1 . . F
F12 -.3395(5) -.1058(2) .1120(2) .199(2) Uani d . 1 . . F
H1B .171(3) -.0123(18) .2264(15) .038(7) Uiso d . 1 . . H
H1A .121(3) -.109(2) .2014(14) .049(8) Uiso d . 1 . . H
H2B -.486(4) .238(3) .2174(17) .083(12) Uiso d . 1 . . H
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 .0485(3) .0261(2) .0283(2) -.00458(15) -.00822(15) .00020(13)
O1 .0467(8) .0272(7) .0311(8) -.0013(6) -.0067(6) -.0007(6)
O2 .0707(19) .0436(15) .0512(17) .000 -.0115(14) .000
N1 .0369(9) .0286(9) .0319(9) -.0028(7) -.0022(7) .0010(6)
N2 .0557(13) .0310(10) .0327(10) -.0034(9) -.0088(9) .0012(8)
N4 .0833(17) .0378(12) .0482(12) -.0169(11) -.0156(11) -.0006(8)
C2 .0519(14) .0359(11) .0352(11) -.0078(10) -.0035(10) .0050(9)
C3 .0667(16) .0322(12) .0502(14) -.0130(11) -.0067(12) .0047(10)
C5 .0587(14) .0394(12) .0351(12) -.0095(11) -.0100(10) -.0003(9)
C6 .0325(10) .0311(10) .0305(10) .0004(9) -.0004(8) -.0009(8)
C7 .0308(10) .0303(10) .0314(10) .0030(8) .0002(8) -.0004(8)
S10 .0451(3) .0534(4) .0338(3) .0106(3) .0002(2) .0030(2)
O10 .0956(17) .0975(18) .0809(17) .0526(15) .0113(13) .0001(13)
O11 .0740(13) .0813(15) .0419(10) .0027(11) -.0177(9) .0049(9)
O12 .0518(11) .0777(13) .0386(9) .0065(9) .0064(8) .0100(8)
C10 .077(3) .117(3) .078(3) -.032(3) .006(2) .002(2)
F10 .134(2) .224(4) .131(3) -.089(3) -.050(2) .009(2)
F11 .132(2) .243(4) .124(3) -.070(2) .0428(18) .057(3)
F12 .210(4) .0652(17) .322(5) -.043(2) .100(3) -.021(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 . 1.9445(14) y
Cu1 N1 . 1.9680(17) y
Cu1 O12 . 2.4871(17) y
O1 C7 . 1.253(2) y
O2 H2B . .79(3) n
N1 C2 . 1.323(3) n
N1 C6 . 1.341(3) n
N2 C7 . 1.299(3) y
N2 H1B . .81(3) n
N2 H1A . .84(3) n
N4 C3 . 1.327(3) n
N4 C5 . 1.332(3) n
C2 C3 . 1.383(3) n
C2 H2 . .9300 n
C3 H3 . .9300 n
C5 C6 . 1.378(3) n
C5 H5 . .9300 n
C6 C7 . 1.496(3) y
S10 O12 . 1.4291(17) n
S10 O11 . 1.4330(18) n
S10 O10 . 1.426(2) n
S10 C10 . 1.824(5) n
C10 F12 . 1.264(6) n
C10 F11 . 1.281(5) n
C10 F10 . 1.306(5) n