#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006513.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_2006513
loop_
_publ_author_name
' Lo, Jem-Mau'
' Yao, Hsueh-Hua '
' Lu, Tian-Huey '
_publ_section_title
;
N,N'-Bis(2-hydroxybenzyl)-1,4-butanediammonium Dinitrate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1327
_journal_page_last               1329
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C18 H26 N2 O2 2+ , 2N O3 -'
_chemical_formula_moiety         'C18 H26 N4 O8 '
_chemical_formula_sum            'C18 H26 N4 O8'
_chemical_formula_weight         426.42
_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                90.0
_cell_angle_beta                 115.486(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.6351(8)
_cell_length_b                   15.6177(10)
_cell_length_c                   8.8929(15)
_cell_measurement_temperature    293
_cell_volume                     1082.6(2)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.308
_refine_ls_R_factor_obs          .042
_refine_ls_wR_factor_obs         .048
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_[local]_cod_chemical_formula_sum_orig 'C18 H26 N4 O8 '
_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               2006513
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
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
_atom_site_aniso_type_symbol
O1 .0689(12) .0438(9) .0583(11) -.0145(8) .0356(9) -.0066(8) O
O2 .0887(14) .0411(9) .0661(11) -.0211(9) .0513(10) -.0208(8) O
O3 .1007(15) .0550(11) .0590(11) -.0136(10) .0552(11) -.0178(9) O
O .0498(10) .0512(10) .0544(10) -.0086(8) .0225(9) .0066(8) O
N1 .0380(10) .0300(9) .0385(10) .0008(8) .0188(8) .0023(8) N
N2 .0496(12) .0333(10) .0391(10) .0010(9) .0188(9) -.0010(9) N
C1 .0406(14) .0450(13) .0389(12) -.0050(11) .0146(11) -.0080(11) C
C2 .0427(16) .0791(19) .0575(16) -.0092(14) .0231(13) -.0097(15) C
C3 .0396(16) .100(2) .072(2) .0129(16) .0138(15) -.0108(19) C
C4 .0587(19) .076(2) .0643(18) .0169(16) .0100(16) .0075(16) C
C5 .0521(17) .0571(16) .0485(15) .0022(13) .0154(14) .0048(12) C
C6 .0389(13) .0400(12) .0366(12) -.0005(10) .0150(10) -.0052(10) C
C7 .0446(13) .0380(12) .0390(12) -.0003(10) .0210(11) -.0029(10) C
C8 .0361(12) .0401(12) .0494(13) .0016(10) .0188(11) .0069(11) C
C9 .0363(13) .0442(13) .0492(13) .0092(10) .0209(11) .0083(11) C
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
O1 .8219(2) .22205(10) .13337(19) .0541(11) Uij ? . O
O2 .6784(2) .10531(10) .0950(2) .0589(12) Uij ? . O
O3 .6973(3) .19286(11) .2900(2) .0643(13) Uij ? . O
O .48880(2) .00724(10) .20766(19) .0517(11) Uij ? . O
N1 .2184(2) -.12562(10) .1725(2) .0347(11) Uij ? . N
N2 .7331(2) .17424(11) .1733(2) .0408(12) Uij ? . N
C1 .5868(3) -.04986(14) .3250(3) .0424(14) Uij ? . C
C2 .7612(3) -.06051(19) .3731(3) .0592(18) Uij ? . C
C3 .8508(3) -.1194(2) .4942(4) .074(2) Uij ? . C
C4 .7708(4) -.1674(2) .5691(4) .072(2) Uij ? . C
C5 .5971(3) -.15759(16) .5206(3) .0548(17) Uij ? . C
C6 .5034(3) -.09920(14) .3979(3) .0389(13) Uij ? . C
C7 .3155(3) -.08715(13) .3417(3) .0395(13) Uij ? . C
C8 .0285(3) -.11397(14) .0988(3) .0417(14) Uij ? . C
C9 -.0279(3) -.02148(14) .0608(3) .0424(14) Uij ? . C
H .549 .0417 .175 .068 Uiso ? . H
Hn1 .259 -.1044 .101 .037 Uiso ? . H
Hn2 .235 -.1856 .180 .055 Uiso ? . H
H2 .815 -.0241 .324 .063 Uiso ? . H
H3 .963 -.1277 .526 .089 Uiso ? . H
H4 .833 -.209 .654 .100 Uiso ? . H
H5 .535 -.1918 .570 .060 Uiso ? . H
H7a .274 -.1166 .417 .040 Uiso ? . H
H7b .284 -.0282 .329 .038 Uiso ? . H
H8a -.020 -.1494 -.006 .047 Uiso ? . H
H8b -.013 -.1389 .174 .047 Uiso ? . H
H9a -.152 -.0223 .019 .050 Uiso ? . H
H9b .017 .0132 .163 .049 Uiso ? . H
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
O1 N2 ? ? 1.227(3) yes
O2 N2 ? ? 1.258(2) yes
O3 N2 ? ? 1.238(3) yes
O C1 ? ? 1.357(3) yes
O H ? ? .88(3) no
N1 C7 ? ? 1.498(3) yes
N1 C8 ? ? 1.492(3) yes
N1 Hn1 ? ? .91 no
N1 Hn2 ? ? .95 no
C1 C2 ? ? 1.387(4) no
C1 C6 ? ? 1.391(3) no
C2 C3 ? ? 1.373(4) no
C2 H2 ? ? .95 no
C3 C4 ? ? 1.371(5) no
C3 H3 ? ? .89 no
C4 C5 ? ? 1.380(4) no
C4 H4 ? ? .96 no
C5 C6 ? ? 1.385(3) no
C5 H5 ? ? .98 no
C6 C7 ? ? 1.490(3) no
C7 H7a ? ? 1.00 no
C7 H7b ? ? .95 no
C8 C9 ? ? 1.516(3) no
C8 H8a ? ? 1.01 no
C8 H8b ? ? .97 no
C9 C9 ? 2 1.517(4) no
C9 H9a ? ? .97 no
C9 H9b ? ? .99 no