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#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/11/2001121.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_2001121
loop_
_publ_author_name
'Alvarez-Larena, A.'
'Piniella, J. F.'
'Borrell, J. I.'
'Vidal-Ferran, A.'
'Victory, P.'
'Germain, G.'
_publ_section_title
;
 Structure of 2-amino-5-methylisophthalonitrile
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              208
_journal_page_last               209
_journal_paper_doi               10.1107/S010827019100865X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C9 H7 N3'
_chemical_formula_weight         157.2
_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                 107.53(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.145(8)
_cell_length_b                   10.866(5)
_cell_length_c                   11.006(6)
_cell_volume                     814.8(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.076
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             328
_cod_data_source_file            he0024.cif
_cod_data_source_block           he0024a
_cod_original_cell_volume        814.8
_cod_database_code               2001121
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 .2061(3) .1531(2) .5081(2)
C2 .3630(3) -.0647(2) .6188(2)
N3 .0916(3) .0556(2) .3024(2)
C4 .3054(3) .1469(2) .6368(2)
C5 .1818(3) .0489(2) .4286(2)
C6 .2646(3) -.0610(2) .4900(2)
C7 .4986(5) .0331(4) .8345(3)
C8 .3882(3) .0386(2) .6952(2)
N9 .0621(4) .3568(2) .4048(2)
N10 .2196(4) -.2584(2) .3569(2)
C11 .1251(4) .2672(2) .4525(2)
C12 .2416(3) -.1708(2) .4166(2)
H1 .5004 .1105 .8825
H2 .6544 -.0116 .8520
H3 .4375 -.0049 .8815
H4 .6451 .0842 .8637
H5 .5101 -.0590 .8602
H6 .3965 .0808 .8800
H13 .3099 .2285 .6857
H14 .4278 -.1504 .6573
H15 -.0035 .1195 .2657
H17 .0633 -.0211 .2525
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C4 1.382(3)
C1 C5 1.409(3)
C1 C11 1.426(3)
C2 C6 1.381(3)
C2 C8 1.382(3)
N3 C5 1.346(3)
C4 C8 1.385(3)
C5 C6 1.411(3)
C6 C12 1.422(3)
C7 C8 1.499(3)
N9 C11 1.133(3)
N10 C12 1.140(3)
