#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/04/8100486.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_8100486
loop_
_publ_author_name
'Jozef, Garbarczyk'
'Katarzyna, Pogorzelec-Glaser'
_publ_section_title
;
Crystal structure of imidazolium decanedioate, C₁₈H₃₁N₂O₆
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              567
_journal_page_last               568
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C18 H31 N2 O6'
_chemical_formula_sum            'C18 H31 N2 O6'
_chemical_formula_weight         371.45
_chemical_name_common            'Imidazolium Sebacate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.224(13)
_cell_angle_beta                 92.906(10)
_cell_angle_gamma                94.618(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8249(8)
_cell_length_b                   8.9915(15)
_cell_length_c                   12.897(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1014.1(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.216
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_sg_symbol_H-M      P1-
_cod_database_code               8100486
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.06196(13) 0.90356(14) 0.14117(9) 0.0542(3) Uani 1 2 i d . . .
O2A O -0.16480(14) 0.87298(16) 0.05815(10) 0.0647(4) Uani 1 2 i d . . .
O3A O 0.13998(12) 0.17314(13) -0.65041(8) 0.0492(3) Uani 1 2 i d . . .
O4A O -0.07708(12) 0.05930(14) -0.71835(8) 0.0508(3) Uani 1 2 i d . . .
C1A C -0.03329(17) 0.84708(16) 0.06328(11) 0.0377(3) Uani 1 2 i d . . .
C2A C 0.03916(18) 0.75095(17) -0.01807(12) 0.0423(4) Uani 1 2 i d . . .
H2A1 H 0.1037 0.6856 0.0163 0.051 Uiso 1 2 i calc . . .
H2A2 H 0.1035 0.8148 -0.0575 0.051 Uiso 1 2 i calc . . .
C3A C -0.07535(19) 0.65620(18) -0.09266(12) 0.0454(4) Uani 1 2 i d . . .
H3A1 H -0.1375 0.7220 -0.1284 0.054 Uiso 1 2 i calc . . .
H3A2 H -0.1420 0.5953 -0.0527 0.054 Uiso 1 2 i calc . . .
C4A C -0.00479(19) 0.55385(17) -0.17356(11) 0.0439(4) Uani 1 2 i d . . .
H4A1 H 0.0589 0.6142 -0.2157 0.053 Uiso 1 2 i calc . . .
H4A2 H 0.0596 0.4893 -0.1384 0.053 Uiso 1 2 i calc . . .
C5A C -0.1247(2) 0.45795(18) -0.24401(12) 0.0465(4) Uani 1 2 i d . . .
H5A1 H -0.1852 0.3951 -0.2016 0.056 Uiso 1 2 i calc . . .
H5A2 H -0.1921 0.5232 -0.2758 0.056 Uiso 1 2 i calc . . .
C6A C -0.0609(2) 0.35871(17) -0.32965(11) 0.0455(4) Uani 1 2 i d . . .
H6A1 H -0.0088 0.4215 -0.3764 0.055 Uiso 1 2 i calc . . .
H6A2 H 0.0136 0.2997 -0.2987 0.055 Uiso 1 2 i calc . . .
C7A C -0.1822(2) 0.25392(18) -0.39217(12) 0.0489(4) Uani 1 2 i d . . .
H7A1 H -0.2588 0.3128 -0.4208 0.059 Uiso 1 2 i calc . . .
H7A2 H -0.2316 0.1886 -0.3458 0.059 Uiso 1 2 i calc . . .
C8A C -0.1196(2) 0.15800(17) -0.48098(12) 0.0461(4) Uani 1 2 i d . . .
H8A1 H -0.0264 0.1195 -0.4557 0.055 Uiso 1 2 i calc . . .
H8A2 H -0.1926 0.0730 -0.5027 0.055 Uiso 1 2 i calc . . .
C9A C -0.08663(18) 0.24360(16) -0.57465(11) 0.0415(3) Uani 1 2 i d . . .
H9A1 H -0.1818 0.2681 -0.6072 0.050 Uiso 1 2 i calc . . .
H9A2 H -0.0263 0.3368 -0.5516 0.050 Uiso 1 2 i calc . . .
C10A C -0.00201(17) 0.15344(16) -0.65369(10) 0.0372(3) Uani 1 2 i d . . .
O1B O 0.27543(17) 0.37342(16) 0.49360(11) 0.0689(4) Uani 1 2 i d . . .
O2B O 0.3880(2) 0.19326(18) 0.56123(13) 0.1014(7) Uani 1 2 i d . . .
C1B C 0.3557(2) 0.3198(2) 0.56735(13) 0.0537(4) Uani 1 2 i d . . .
C2B C 0.4024(2) 0.4353(2) 0.65695(14) 0.0603(5) Uani 1 2 i d . . .
H2B1 H 0.3243 0.5051 0.6631 0.072 Uiso 1 2 i calc . . .
H2B2 H 0.4956 0.4912 0.6411 0.072 Uiso 1 2 i calc . . .
C3B C 0.4278(2) 0.3740(2) 0.76045(13) 0.0553(4) Uani 1 2 i d . . .
H3B1 H 0.5128 0.3120 0.7571 0.066 Uiso 1 2 i calc . . .
H3B2 H 0.3381 0.3109 0.7742 0.066 Uiso 1 2 i calc . . .
C4B C 0.4605(2) 0.4966(2) 0.84988(13) 0.0572(5) Uani 1 2 i d . . .
H4B1 H 0.5490 0.5607 0.8351 0.069 Uiso 1 2 i calc . . .
H4B2 H 0.3747 0.5574 0.8535 0.069 Uiso 1 2 i calc . . .
C5B C 0.4893(2) 0.4389(2) 0.95481(13) 0.0585(5) Uani 1 2 i d . . .
H5B1 H 0.5797 0.3842 0.9528 0.070 Uiso 1 2 i calc . . .
H5B2 H 0.4042 0.3689 0.9674 0.070 Uiso 1 2 i calc . . .
N1 N 0.61687(18) 1.04812(18) 0.24492(13) 0.0565(4) Uani 1 2 i d . . .
N2 N 0.38023(17) 1.07846(18) 0.25209(12) 0.0533(4) Uani 1 2 i d . . .
C1 C 0.5079(2) 1.0707(2) 0.30795(15) 0.0596(5) Uani 1 2 i d . . .
H1 H 0.5188 1.0799 0.3804 0.071 Uiso 1 2 i calc . . .
C2 C 0.5574(2) 1.0416(3) 0.14624(16) 0.0722(6) Uani 1 2 i d . . .
H2 H 0.6101 1.0259 0.0861 0.087 Uiso 1 2 i calc . . .
C3 C 0.4093(2) 1.0615(3) 0.14994(15) 0.0701(6) Uani 1 2 i d . . .
H3 H 0.3399 1.0634 0.0934 0.084 Uiso 1 2 i calc . . .
H1A H 0.008(3) 0.956(3) 0.190(2) 0.091(8) Uiso 1 2 i d . . .
H4 H 0.287(3) 1.097(3) 0.2825(19) 0.079(7) Uiso 1 2 i d . . .
H5 H 0.715(3) 1.038(3) 0.2648(18) 0.080(7) Uiso 1 2 i d . . .
H1B H 0.240(3) 0.296(3) 0.444(2) 0.112(10) Uiso 1 2 i d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C1A 1.3139(17) . ?
O2A C1A 1.2017(19) . ?
O3A C10A 1.2493(18) . ?
O4A C10A 1.2553(17) . ?
C1A C2A 1.500(2) . ?
C2A C3A 1.512(2) . ?
C3A C4A 1.519(2) . ?
C4A C5A 1.517(2) . ?
C5A C6A 1.516(2) . ?
C6A C7A 1.515(2) . ?
C7A C8A 1.524(2) . ?
C8A C9A 1.518(2) . ?
C9A C10A 1.509(2) . ?
O1B C1B 1.308(2) . ?
O2B C1B 1.192(2) . ?
C1B C2B 1.499(2) . ?
C2B C3B 1.503(3) . ?
C3B C4B 1.520(2) . ?
C4B C5B 1.510(3) . ?
C5B C5B 1.521(3) 2_667 ?
N1 C1 1.307(3) . ?
N1 C2 1.346(3) . ?
N2 C1 1.316(2) . ?
N2 C3 1.352(2) . ?
C2 C3 1.336(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139206143
