#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/01/2000192.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_2000192
loop_
_publ_author_name
'Maixner, J.'
'Zachov\'a, J.'
_publ_section_title
;
 Redetermination of the structure of guanine hydrochloride monohydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2474
_journal_page_last               2476
_journal_paper_doi               10.1107/S0108270191005322
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C5 H8 Cl N5 O2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_method           'IUCr CIFGEN early version'
_cell_angle_alpha                90
_cell_angle_beta                 107.900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.4790(10)
_cell_length_b                   9.9550(10)
_cell_length_c                   19.304(2)
_cell_volume                     819.1(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_meas      1.664
_exptl_crystal_F_000             424
_cod_data_source_file            ab0161.cif
_cod_data_source_block           ab0161a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        819.1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2000192
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl .05800(10) .94680(5) .77136(2)
O(1) .1613(3) .55490(10) .92890(7)
O(2) .5223(3) .6333(2) .79498(7)
N(1) .4979(3) .7249(2) .92688(7)
N(3) .7344(3) .87270(10) 1.02550(7)
N(7) .2760(3) .6443(2) 1.08964(7)
N(9) .5846(3) .8135(2) 1.13232(7)
N(10) .8273(4) .8947(2) .91523(8)
C(2) .6844(3) .8316(2) .95700(8)
C(4) .5763(3) .7982(2) 1.06075(8)
C(5) .3812(4) .6917(2) 1.03392(8)
C(6) .3274(4) .6476(2) .96107(8)
C(8) .4009(4) .7184(2) 1.14767(9)
H1W .374(7) .577(3) .775(2)
H2W .660(6) .589(3) .7890(10)
H102 .954(5) .964(2) .9340(10)
H101 .789(5) .869(2) .8720(10)
H1 .473(5) .701(2) .8800(10)
H9 .689(5) .871(2) 1.1620(10)
H7 .148(5) .572(2) 1.0850(10)
H8 .363(4) .710(2) 1.1930(10)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053220
