#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/25/2202587.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_2202587
loop_
_publ_author_name
'Yang, Shi-Ping'
'Chen, Hong-Mei'
'Znang, Fan'
'Yu, Xi-Bin'
'Weng, lin-Hong'
_publ_section_title
;
N,N'-Bis(aminopropyl)-1,4-benzylidenediammonium diperchlorate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1830
_journal_page_last               o1831
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C14 H24 N4 2+, 2Cl O4 1-'
_chemical_formula_moiety         'C14 H24 N4 2+, 2Cl O4 1-'
_chemical_formula_sum            'C14 H24 Cl2 N4 O8'
_chemical_formula_weight         447.27
_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                90.00
_cell_angle_beta                 91.714(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.358(3)
_cell_length_b                   7.864(2)
_cell_length_c                   9.313(2)
_cell_measurement_temperature    293(2)
_cell_volume                     977.9(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.519
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_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               2202587
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
N1 0.15125(17) 0.9734(4) 0.1722(3) 0.0627(7) Uani d . 1 . . N
N2 0.36637(15) 0.9651(3) 0.2013(2) 0.0435(5) Uani d . 1 . . N
H2A 0.3072 0.9985 0.2325 0.065 Uiso d R 1 . . H
H2B 0.4118 1.0454 0.2202 0.065 Uiso d R 1 . . H
H2C 0.3847 0.8692 0.2455 0.065 Uiso d R 1 . . H
C1 -0.09545(19) 0.9521(4) 0.5346(4) 0.0582(7) Uani d . 1 . . C
H1 -0.1600 0.9201 0.5576 0.070 Uiso d R 1 . . H
C2 -0.06226(19) 0.9220(4) 0.4008(3) 0.0575(7) Uani d . 1 . . C
H2 -0.1044 0.8686 0.3335 0.069 Uiso d R 1 . . H
C3 0.03356(18) 0.9694(4) 0.3621(3) 0.0537(7) Uani d . 1 . . C
C4 0.0655(2) 0.9377(4) 0.2165(3) 0.0585(7) Uani d . 1 . . C
H4 0.0198 0.8879 0.1520 0.070 Uiso d R 1 . . H
C5 0.1703(2) 0.9453(5) 0.0204(4) 0.0683(9) Uani d . 1 . . C
H5A 0.1755 1.0543 -0.0275 0.082 Uiso d R 1 . . H
H5B 0.1141 0.8844 -0.0235 0.082 Uiso d R 1 . . H
C6 0.2626(2) 0.8476(5) -0.0004(4) 0.0647(8) Uani d . 1 . . C
H6A 0.2659 0.8183 -0.1013 0.078 Uiso d R 1 . . H
H6B 0.2582 0.7421 0.0530 0.078 Uiso d R 1 . . H
C7 0.35874(19) 0.9355(4) 0.0444(3) 0.0481(6) Uani d . 1 . . C
H7A 0.4150 0.8665 0.0158 0.058 Uiso d R 1 . . H
H7B 0.3626 1.0437 -0.0051 0.058 Uiso d R 1 . . H
Cl1 0.37926(4) 0.08558(7) 0.63657(6) 0.0425(3) Uani d . 1 . . Cl
O1 0.40930(18) -0.0678(3) 0.7055(3) 0.0689(6) Uani d . 1 . . O
O2 0.46099(15) 0.2022(3) 0.6485(3) 0.0726(7) Uani d . 1 . . O
O3 0.3546(2) 0.0555(4) 0.4919(2) 0.0809(7) Uani d . 1 . . O
O4 0.29587(16) 0.1582(3) 0.7040(3) 0.0764(7) Uani d . 1 . . O
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
N1 0.0390(12) 0.0830(18) 0.0659(15) 0.0021(12) -0.0036(10) -0.0157(14)
N2 0.0393(10) 0.0483(11) 0.0426(11) -0.0014(9) -0.0015(8) 0.0055(9)
C1 0.0298(12) 0.0691(18) 0.0756(19) -0.0033(12) -0.0020(12) -0.0097(15)
C2 0.0322(12) 0.0687(19) 0.0711(19) -0.0027(11) -0.0068(12) -0.0125(14)
C3 0.0317(12) 0.0576(16) 0.0713(18) 0.0039(11) -0.0062(11) -0.0060(14)
C4 0.0359(13) 0.0688(19) 0.0701(18) 0.0019(12) -0.0087(12) -0.0108(15)
C5 0.0551(17) 0.087(2) 0.0624(18) 0.0048(16) -0.0076(14) -0.0087(17)
C6 0.0576(17) 0.074(2) 0.0620(18) -0.0002(15) -0.0039(13) -0.0162(15)
C7 0.0461(14) 0.0540(15) 0.0444(14) -0.0020(11) 0.0058(10) -0.0055(11)
Cl1 0.0411(4) 0.0425(4) 0.0435(4) 0.0006(2) -0.0085(2) -0.0019(2)
O1 0.0823(15) 0.0526(12) 0.0709(14) 0.0034(10) -0.0095(11) 0.0129(10)
O2 0.0449(11) 0.0527(12) 0.1192(19) -0.0040(9) -0.0140(11) -0.0057(12)
O3 0.0906(17) 0.1066(19) 0.0444(12) -0.0045(14) -0.0160(11) -0.0008(12)
O4 0.0504(12) 0.0854(17) 0.0937(17) 0.0067(12) 0.0065(11) -0.0164(14)
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
N1 C4 . 1.261(4) yes
N1 C5 . 1.460(4) yes
N2 C7 . 1.480(3) yes
N2 H2A . 0.8900 ?
N2 H2B . 0.8900 ?
N2 H2C . 0.8900 ?
C1 C2 . 1.356(4) yes
C1 C3 3_576 1.394(4) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.391(4) yes
C2 H2 . 0.9300 ?
C3 C1 3_576 1.394(4) yes
C3 C4 . 1.456(4) yes
C4 H4 . 0.9300 ?
C5 C6 . 1.471(4) yes
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C7 . 1.506(4) yes
C6 H6A . 0.9701 ?
C6 H6B . 0.9700 ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
Cl1 O3 . 1.397(2) ?
Cl1 O4 . 1.415(2) ?
Cl1 O1 . 1.419(2) ?
Cl1 O2 . 1.427(2) ?