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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/2/00/20/2002041.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_2002041
loop_
_publ_author_name
'Zhan, Y.'
'Barton, R. J.'
'Robertson, B. E.'
_publ_section_title
;
 Structure of 2,3-naphthalenediamine dihydrochloride dihydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              46
_journal_page_last               48
_journal_paper_doi               10.1107/S0108270192004736
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C10 H12 N2,Cl2,2(H2 O1)'
_chemical_formula_sum            'C10 H16 Cl2 N2 O2'
_chemical_formula_weight         267.15
_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
_cell_angle_beta                 92.57(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.057(2)
_cell_length_b                   13.017(3)
_cell_length_c                   13.982(3)
_cell_volume                     1283.1(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.474
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             560
_cod_data_source_file            cd0059.cif
_cod_data_source_block           cd0059_structure_1_of_1
_cod_database_code               2002041
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl(1) -.04146(10) .10217(5) -.18229(5) .0479
Cl(2) .53242(10) .36646(5) -.35415(5) .0414
O(1) .0044(4) -.1419(2) -.1550(2) .053
O(2) -.5211(4) -.1040(2) .1359(2) .070
N(1) -.1989(4) -.1851(2) .0077(2) .038
N(2) -.2989(4) -.2646(2) .1928(2) .039
C(1) -.1978(4) -.3610(2) -.0508(2) .032
C(2) -.2220(3) -.2955(2) .0225(2) .029
C(3) -.2739(3) -.3342(2) .1123(2) .030
C(4) -.2970(4) -.4365(2) .1252(2) .031
C(5) -.2997(4) -.6134(2) .0605(2) .036
C(6) -.2766(4) -.6776(2) -.0142(2) .039
C(7) -.2269(4) -.6392(2) -.1041(2) .040
C(8) -.2012(4) -.5369(2) -.1173(2) .036
C(9) -.2229(3) -.4678(2) -.0409(2) .030
C(10) -.2742(4) -.5062(2) .0496(2) .030
H1 -.168(3) -.335(2) -.109(2) ?
H4 -.330(3) -.461(2) .1880(10) ?
H5 -.328(3) -.638(2) .123(2) ?
H6 -.293(3) -.750(2) -.009(2) ?
H7 -.223(3) -.683(2) -.156(2) ?
H8 -.168(3) -.507(2) -.179(2) ?
H101 .015(7) -.075(3) -.160(3) ?
H102 .112(5) -.154(3) -.153(2) ?
H201 -.497(5) -.041(3) .139(3) ?
H202 -.631(5) -.109(3) .151(3) ?
H01 -.140(4) -.149(2) .058(2) ?
H02 -.129(5) -.174(2) -.046(2) ?
H03 -.311(4) -.150(2) -.007(2) ?
H04 -.379(4) -.204(2) .179(2) ?
H05 -.348(4) -.305(2) .244(2) ?
H06 -.189(4) -.238(2) .214(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) C(2) 1.462(4)
C(1) C(2) 1.349(4)
C(2) C(3) 1.416(4)
C(4) C(10) 1.408(4)
C(5) C(10) 1.416(4)
C(7) C(8) 1.358(4)
C(9) C(10) 1.422(4)
N(2) C(3) 1.462(4)
C(1) C(9) 1.409(4)
C(3) C(4) 1.354(4)
C(5) C(6) 1.353(4)
C(6) C(7) 1.411(4)
C(8) C(9) 1.411(4)
O(1) H101 0.88(5)
O(1) H102 0.78(3)
O(2) H201 0.83(4)
O(2) H202 0.82(4)
N(1) H01 0.93(3)
N(1) H02 0.93(3)
N(1) H03 0.93(3)
N(2) H04 0.98(3)
N(2) H05 0.96(2)
N(2) H06 0.89(3)
C(1) H1 0.92(2)
C(4) H4 0.97(2)
C(5) H5 0.97(2)
C(6) H6 0.95(2)
C(7) H7 0.93(2)
C(8) H8 0.98(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139054044
