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#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/16/2001698.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001698
loop_
_publ_author_name
'Cousson, A.'
'Bachet, B.'
'Kokel, B.'
'Hubert-Habart, M.'
_publ_section_title
;
 Structure of N,N'-dimethyl-4,4'-bipyridylium dichloride
 dihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              942
_journal_page_last               943
_journal_paper_doi               10.1107/S0108270191015019
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C12 H14 N2,2Cl,2(H2 O1)'
_chemical_formula_sum            'C12 H18 Cl2 N2 O2'
_chemical_formula_weight         293
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                100.68(4)
_cell_angle_beta                 93.40(3)
_cell_angle_gamma                107.04(4)
_cell_formula_units_Z            2
_cell_length_a                   9.696(3)
_cell_length_b                   11.322(4)
_cell_length_c                   7.076(3)
_cell_volume                     724.5(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    4.4
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_F_000             308
_cod_data_source_file            pa0264.cif
_cod_data_source_block           pa0264_structure_1_of_1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        724(6)
_cod_database_code               2001698
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl(1) .20010(10) .42410(10) .24000(10) .0406
Cl(2) .17470(10) .95720(10) .2353(2) .0442
C(1) -.0671(5) .6104(4) .3027(7) .0417
C(2) -.1680(4) .3967(4) .1060(5) .0353
C(3) -.2813(4) .2955(4) .0098(6) .0345
C(4) -.4231(4) .2980(3) .0176(5) .0276
C(5) -.5478(4) .1887(3) -.0815(5) .0278
C(6) -.5275(4) .0810(4) -.1914(6) .0385
C(7) -.6448(4) -.0206(4) -.2746(6) .0410
C(8) -.9040(5) -.1320(4) -.3309(8) .0452
C(9) -.8035(4) .0851(4) -.1503(6) .0355
C(10) -.6890(4) .1887(4) -.0668(6) .0341
C(11) -.4434(4) .4060(3) .1268(5) .0325
C(12) -.3268(4) .5052(4) .2194(5) .0341
N(1) -.1915(3) .4998(3) .2079(4) 0.310
N(2) -.7792(3) -.0177(3) -.2511(4) .0342
O(1) .3273(4) .2422(4) .4498(5) .0616
O(2) .6359(5) .2901(4) .5168(6) .0661
H(2) -.059(6) .399(5) .110(7) .078(4)
H(3) -.253(5) .227(5) -.055(8) .078(4)
H(6) -.427(6) .071(5) -.216(7) .078(4)
H(7) -.630(5) -.095(5) -.364(8) .078(4)
H(9) -.910(6) .078(5) -.148(7) .078(4)
H(10) -.714(5) .260(5) .009(7) .078(4)
H(11) -.544(6) .414(5) .147(7) .078(4)
H(12) -.337(5) .580(5) .304(8) .078(4)
H(81) -.949(6) -.168(5) -.228(8) .078(4)
H(82) -.860(6) -.194(5) -.411(8) .078(4)
H(83) -.963(6) -.122(5) -.424(8) .078(4)
H(101) -.058(5) .683(5) .241(8) .078(4)
H(102) -.092(5) .639(5) .444(8) .078(4)
H(103) .030(6) .583(5) .306(7) .078(4)
H(110) .274(6) .151(5) .378(8) .078(4)
H(111) .290(6) .269(5) .390(8) .078(4)
H(210) .669(6) .360(5) .606(8) .078(4)
H(211) .537(6) .284(5) .516(8) .078(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) N(1) 1.476(5)
C(2) C(3) 1.366(5)
C(2) N(1) 1.341(5)
C(3) C(4) 1.388(5)
C(4) C(5) 1.478(5)
C(4) C(11) 1.392(5)
C(5) C(6) 1.392(5)
C(5) C(10) 1.380(5)
C(6) C(7) 1.366(5)
C(7) N(2) 1.333(5)
C(8) N(2) 1.479(5)
C(9) C(10) 1.364(5)
C(9) N(2) 1.339(5)
C(11) C(12) 1.366(5)
C(12) N(1) 1.338(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 21567520
