#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202348.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_2202348
loop_
_publ_author_name
'Yang, Shi-Yao'
'Long, La-Sheng'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
'Ng, Seik Weng'
_publ_section_title
;
Disodium
bis(1,2,4,5-benzenetetracarboxylato)dihydroxytetrazincate(II) pyrazine
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m731
_journal_page_last               m733
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Na2 [Zn4 (C10 H2 O8)2 (O H)2], C4 H4 N2'
_chemical_formula_moiety         '2Na 1+, C20 H6 O18 Zn4, C4 H4 N2'
_chemical_formula_sum            'C24 H10 N2 Na2 O18 Zn4'
_chemical_formula_weight         921.80
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.4740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4073(5)
_cell_length_b                   17.8174(8)
_cell_length_c                   7.5278(4)
_cell_measurement_temperature    298(2)
_cell_volume                     1324.00(10)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    2.312
_[local]_cod_cif_authors_sg_H-M  'C 2/m'
_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               2202348
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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
Zn1 0.15965(3) 0.722690(10) 0.15033(4) 0.01630(10) Uani d . 1 . . Zn
Na1 0.0000 0.75322(8) 0.5000 0.0244(3) Uani d S 1 . . Na
O1 0.3100(2) 0.86550(10) -0.0101(2) 0.0237(4) Uani d . 1 . . O
O2 0.3018(2) 0.80000(10) 0.2381(2) 0.0178(3) Uani d . 1 . . O
O3 0.1603(2) 0.84680(10) 0.5297(3) 0.0310(4) Uani d . 1 . . O
O4 0.3824(2) 0.83030(10) 0.6467(2) 0.0197(4) Uani d . 1 . . O
O5 0.0000 0.77030(10) 0.0000 0.0296(6) Uani d SD 1 . . O
N1 0.0000 0.9230(2) 0.0000 0.0398(9) Uani d S 1 . . N
C1 0.3293(3) 1.0000 0.1793(5) 0.0156(6) Uani d SD 1 . . C
C2 0.3180(2) 0.93210(10) 0.2629(3) 0.0140(4) Uani d . 1 . . C
C3 0.3013(2) 0.93220(10) 0.4399(3) 0.0139(4) Uani d . 1 . . C
C4 0.2956(3) 1.0000 0.5262(4) 0.0167(7) Uani d SD 1 . . C
C5 0.3108(2) 0.86090(10) 0.1562(3) 0.0154(4) Uani d . 1 . . C
C6 0.2767(2) 0.86330(10) 0.5403(3) 0.0171(5) Uani d . 1 . . C
C7 -0.0164(3) 0.9616(2) 0.1415(5) 0.0390(7) Uani d D 1 . . C
H5 0.0000 0.8176(6) 0.0000 0.030(10) Uiso d SD 1 . . H
H1 0.339(3) 1.0000 0.061(2) 0.020(10) Uiso d SD 1 . . H
H4 0.284(4) 1.0000 0.644(3) 0.030(10) Uiso d SD 1 . . H
H7 -0.026(3) 0.933(2) 0.239(3) 0.040(10) Uiso d 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
Zn1 0.0225(2) 0.0114(2) 0.0152(2) -0.00090(10) 0.00640(10) 0.00010(10)
Na1 0.0209(7) 0.0196(7) 0.0354(8) 0.000 0.0125(6) 0.000
O1 0.0430(10) 0.0130(10) 0.0180(10) 0.0020(10) 0.0130(10) -0.0020(10)
O2 0.0230(10) 0.0110(10) 0.0170(10) -0.0030(10) 0.0040(10) 0.0000(10)
O3 0.0260(10) 0.0230(10) 0.0480(10) -0.0020(10) 0.0170(10) 0.0090(10)
O4 0.0270(10) 0.0160(10) 0.0170(10) 0.0040(10) 0.0090(10) 0.0050(10)
O5 0.0250(10) 0.0130(10) 0.040(2) 0.000 -0.0060(10) 0.000
N1 0.033(2) 0.018(2) 0.057(2) 0.000 -0.003(2) 0.000
C1 0.020(2) 0.014(2) 0.014(2) 0.000 0.0070(10) 0.000
C2 0.016(2) 0.0110(10) 0.0140(10) 0.0000(10) 0.0040(10) -0.0010(10)
C3 0.0140(10) 0.0120(10) 0.0160(10) 0.0000(10) 0.0040(10) 0.0020(10)
C4 0.023(2) 0.017(2) 0.012(2) 0.000 0.0080(10) 0.000
C5 0.0160(10) 0.0120(10) 0.0170(10) 0.0000(10) 0.0050(10) -0.0020(10)
C6 0.0270(10) 0.0120(10) 0.0150(10) -0.0020(10) 0.0100(10) -0.0020(10)
C7 0.032(2) 0.030(2) 0.046(2) 0.0000(10) 0.0000(10) 0.0060(10)
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
Zn1 O1 7_565 1.973(2) yes
Zn1 O2 . 1.975(2) yes
Zn1 O4 7_566 1.960(2) yes
Zn1 O5 . 1.8900(10) yes
Na1 O2 7_566 2.542(2) yes
Na1 O2 8_465 2.542(2) no
Na1 O3 . 2.319(2) yes
Na1 O3 2_556 2.319(2) no
Na1 O4 7_566 2.406(2) yes
Na1 O4 8_465 2.406(2) no
O1 C5 . 1.252(3) ?
O2 C5 . 1.266(3) ?
O3 C6 . 1.224(3) ?
O4 C6 . 1.279(3) ?
N1 C7 2 1.324(4) ?
N1 C7 . 1.324(4) ?
C1 C2 6_575 1.386(3) ?
C1 C2 . 1.386(3) ?
C2 C3 . 1.398(3) ?
C2 C5 . 1.490(3) ?
C3 C4 . 1.382(3) ?
C3 C6 . 1.505(3) ?
C4 C3 6_575 1.382(3) ?
C7 C7 6_575 1.370(6) ?
O5 H5 . 0.840(10) ?
C1 H1 . 0.930(10) ?
C4 H4 . 0.930(10) ?
C7 H7 . 0.930(10) ?