#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/03/8100340.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_8100340
loop_
_publ_author_name
'Xia, Jun'
'Wang, Xian-Jiang'
'Sun, Xuan-Ju'
'Zhu, Hai-Liang'
'Wang, Da-Qi'
_publ_section_title
;
Crystal structure of ethylenediammonium di(4-chlorbenzoate), (C₂H₁₀N₂)
(C₇H₄O₂Cl)₂
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              247
_journal_page_last               248
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     (C2H10N2)(C7H4O2Cl)2
_chemical_formula_sum            'C16 H18 Cl2 N2 O4'
_chemical_formula_weight         373.22
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.151(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.916(12)
_cell_length_b                   9.015(5)
_cell_length_c                   8.620(5)
_cell_measurement_temperature    298(2)
_cell_volume                     1693.4(16)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.464
_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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8100340
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Cl1 Cl 0.47922(7) 0.76525(17) 1.06012(14) 0.0737(6) Uani 1 8 f d . . .
N1 N 0.2450(2) 0.5697(5) 0.1077(4) 0.0442(11) Uani 1 8 f d . . .
O1 O 0.32662(15) 0.8278(3) 0.3470(3) 0.0539(10) Uani 1 8 f d . . .
O2 O 0.30543(15) 0.5953(3) 0.4008(3) 0.0535(9) Uani 1 8 f d . . .
C1 C 0.3308(2) 0.7185(5) 0.4350(5) 0.0418(11) Uani 1 8 f d . . .
C2 C 0.36883(19) 0.7300(5) 0.5905(4) 0.0370(11) Uani 1 8 f d . . .
C3 C 0.3838(2) 0.8673(6) 0.6567(5) 0.0463(12) Uani 1 8 f d . . .
C4 C 0.4177(2) 0.8800(6) 0.7999(5) 0.0514(13) Uani 1 8 f d . . .
C5 C 0.4378(2) 0.7521(6) 0.8774(5) 0.0465(12) Uani 1 8 f d . . .
C6 C 0.4253(2) 0.6137(5) 0.8145(5) 0.0478(12) Uani 1 8 f d . . .
C7 C 0.3904(2) 0.6037(5) 0.6712(5) 0.0447(12) Uani 1 8 f d . . .
C8 C 0.2233(2) 0.7098(5) 0.0308(5) 0.0421(12) Uani 1 8 f d . . .
H1 H 0.369(2) 0.950(5) 0.596(5) 0.068(15) Uiso 1 8 f d . . .
H2 H 0.4272(18) 0.976(5) 0.847(5) 0.049(13) Uiso 1 8 f d . . .
H3 H 0.4400(17) 0.512(5) 0.873(4) 0.051(12) Uiso 1 8 f d . . .
H4 H 0.3805(18) 0.507(5) 0.626(5) 0.056(14) Uiso 1 8 f d . . .
H5 H 0.199(3) 0.503(8) 0.130(7) 0.15(3) Uiso 1 8 f d . . .
H6 H 0.269(2) 0.586(5) 0.187(6) 0.054(15) Uiso 1 8 f d . . .
H7 H 0.270(2) 0.514(5) 0.045(6) 0.063(16) Uiso 1 8 f d . . .
H8 H 0.197(2) 0.772(6) 0.098(6) 0.089(19) Uiso 1 8 f d . . .
H9 H 0.1875(18) 0.693(4) -0.058(5) 0.049(12) Uiso 1 8 f 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
Cl1 C5 1.735(4) . ?
N1 C8 1.480(6) . ?
O1 C1 1.241(5) . ?
O2 C1 1.262(5) . ?
C1 C2 1.505(6) . ?
C2 C3 1.388(6) . ?
C2 C7 1.390(6) . ?
C3 C4 1.376(7) . ?
C4 C5 1.381(7) . ?
C5 C6 1.376(6) . ?
C6 C7 1.384(6) . ?
C8 C8 1.519(9) 7_565 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139206080
