#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/11/9011119.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9011119
loop_
_publ_author_name
'Matzat, E.'
_publ_section_title
;
 Die kristallstruktur des phtalimids (kladnoit)
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              415
_journal_page_last               418
_journal_paper_doi               10.1107/S056774087200250X
_journal_volume                  28
_journal_year                    1972
_chemical_formula_sum            'C8 H5 N O2'
_chemical_name_mineral           Kladnoite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.36
_cell_angle_gamma                90
_cell_length_a                   22.83
_cell_length_b                   7.651
_cell_length_c                   3.810
_cell_formula_units_Z            4
_cell_volume                     665.314
_database_code_amcsd             0009427
_exptl_crystal_density_diffrn    1.469
_cod_original_formula_sum        'C8 N O2 H5'
_cod_database_code               9011119
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-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
C1 0.09080 0.51830 0.21180 ?
C2 0.14140 0.61860 0.22370 ?
C3 0.19360 0.55390 0.36770 ?
C4 0.19740 0.38550 0.50550 ?
C5 0.14690 0.28610 0.49120 ?
C6 0.09500 0.35080 0.34830 ?
C7 0.13600 0.10590 0.61880 ?
C8 0.04970 0.21270 0.38010 ?
N9 0.07710 0.07260 0.54150 ?
O10 0.16910 0.00550 0.76740 ?
O11 -0.00170 0.21740 0.28510 ?
H12 0.05100 0.56300 0.09100 0.03800
H13 0.13900 0.75400 0.12000 0.03800
H14 0.23100 0.63300 0.36500 0.03800
H15 0.23400 0.33600 0.63000 0.03800
H16 0.05600 -0.02800 0.58000 0.03800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009427
