#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/00/2200055.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_2200055
loop_
_publ_author_name
'Edwards, Selvin H.'
'Kahwa, Ishenkumba A.'
'Mague, Joel T.'
_publ_section_title
;
Ethylenediammonium phthalate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o20
_journal_page_last               o21
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C2 H10 N2 1+, C8 H4 O4 1-'
_chemical_formula_moiety         'C2 H10 N2 1+, C8 H4 O4 1-'
_chemical_formula_sum            'C10 H14 N2 O4'
_chemical_formula_weight         226.23
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.825(3)
_cell_length_b                   12.3840(10)
_cell_length_c                   8.0480(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2175.2(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.382
_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               2200055
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
O1 .45383(8) .25649(13) .8137(2) .0501(5) Uani d . 1 . . O
O2 .45026(6) .09791(11) .68450(18) .0321(4) Uani d . 1 . . O
O3 .43446(7) -.08491(11) .92898(18) .0304(4) Uani d . 1 . . O
O4 .37479(7) -.11955(12) .71160(19) .0356(4) Uani d . 1 . . O
C1 .37142(10) .13762(17) .8774(3) .0306(5) Uani d . 1 . . C
C2 .35097(9) .03069(17) .8853(2) .0255(5) Uani d . 1 . . C
C3 .29507(10) .0086(2) .9601(3) .0388(6) Uani d . 1 . . C
H3 .2806 -.0620 .9618 .047 Uiso calc R 1 . . H
C4 .26054(12) .0896(2) 1.0321(3) .0516(7) Uani d . 1 . . C
H4 .2232 .0736 1.0819 .062 Uiso calc R 1 . . H
C5 .28193(13) .1941(2) 1.0296(4) .0569(8) Uani d . 1 . . C
H5 .2594 .2487 1.0801 .068 Uiso calc R 1 . . H
C6 .33676(12) .21822(19) .9524(3) .0475(7) Uani d . 1 . . C
H6 .3507 .2892 .9507 .057 Uiso calc R 1 . . H
C7 .42957(10) .16706(16) .7859(3) .0304(5) Uani d . 1 . . C
C8 .39011(9) -.06396(16) .8334(3) .0245(5) Uani d . 1 . . C
N1 .44854(9) .02739(16) .2289(3) .0311(4) Uani d . 1 . . N
H1A .4425(13) .004(2) .114(4) .070(9) Uiso d . 1 . . H
H1B .4870(13) -.002(2) .258(3) .055(8) Uiso d . 1 . . H
H1C .4496(12) .102(2) .239(4) .061(8) Uiso d . 1 . . H
N2 .44276(9) -.18674(15) .4390(3) .0299(4) Uani d . 1 . . N
H2A .4305(11) -.1677(18) .548(3) .038(6) Uiso d . 1 . . H
H2B .4423(11) -.259(2) .429(3) .043(7) Uiso d . 1 . . H
H2C .4865(12) -.159(2) .408(3) .054(7) Uiso d . 1 . . H
C9 .39597(10) -.13791(17) .3292(3) .0318(5) Uani d . 1 . . C
H9A .3557 -.1620 .3640 .038 Uiso calc R 1 . . H
H9B .4025 -.1628 .2163 .038 Uiso calc R 1 . . H
C10 .39780(10) -.01580(17) .3321(3) .0314(5) Uani d . 1 . . C
H10A .3591 .0123 .2912 .038 Uiso calc R 1 . . H
H10B .4029 .0087 .4458 .038 Uiso calc R 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
O1 .0644(12) .0261(8) .0599(12) -.0115(8) .0042(9) -.0016(9)
O2 .0313(8) .0294(8) .0358(9) -.0006(6) .0051(7) .0027(7)
O3 .0363(8) .0263(8) .0287(9) .0046(7) -.0045(7) .0018(7)
O4 .0406(9) .0350(9) .0314(9) .0009(7) -.0035(8) -.0099(7)
C1 .0351(12) .0271(11) .0294(13) .0066(10) .0006(10) .0003(9)
C2 .0244(10) .0312(11) .0209(11) .0016(9) -.0011(9) .0005(9)
C3 .0302(12) .0474(14) .0387(14) .0012(11) .0051(11) .0052(12)
C4 .0368(14) .074(2) .0440(16) .0169(14) .0134(12) .0049(15)
C5 .0570(17) .0570(18) .0569(18) .0298(15) .0141(15) -.0056(15)
C6 .0578(16) .0353(13) .0494(16) .0157(12) .0082(13) -.0025(12)
C7 .0367(12) .0221(10) .0324(13) .0011(10) -.0020(10) .0060(10)
C8 .0276(11) .0228(10) .0231(11) -.0036(9) .0043(10) .0034(9)
N1 .0362(11) .0229(9) .0341(11) .0013(8) -.0008(10) .0006(9)
N2 .0364(11) .0230(10) .0304(11) -.0007(9) .0058(9) .0001(9)
C9 .0375(12) .0303(12) .0275(13) -.0046(10) -.0009(10) -.0036(10)
C10 .0345(12) .0309(12) .0289(13) .0048(9) .0003(10) -.0021(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
O1 C7 . 1.248(3) ?
O2 C7 . 1.266(3) ?
O3 C8 . 1.263(2) ?
O4 C8 . 1.244(2) ?
C1 C6 . 1.391(3) ?
C1 C2 . 1.399(3) ?
C1 C7 . 1.512(3) ?
C2 C3 . 1.388(3) ?
C2 C8 . 1.509(3) ?
C3 C4 . 1.381(3) ?
C4 C5 . 1.376(4) ?
C5 C6 . 1.381(4) ?
N1 C10 . 1.484(3) ?
N2 C9 . 1.480(3) ?
C9 C10 . 1.513(3) ?