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#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/01/2000198.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_2000198
loop_
_publ_author_name
'Small, R. W. H.'
_publ_section_title
;
 Structure of 2-azacycloheptanone azine
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2505
_journal_page_last               2506
_journal_paper_doi               10.1107/S0108270191007047
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C12 H22 N4'
_chemical_formula_weight         222.34
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                113.16(6)
_cell_angle_beta                 77.21(5)
_cell_angle_gamma                92.84(7)
_cell_formula_units_Z            1
_cell_length_a                   10.800(10)
_cell_length_b                   6.000(10)
_cell_length_c                   5.410(5)
_cell_volume                     314.0(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.041
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             122
_cod_data_source_file            li0084.cif
_cod_data_source_block           li0084a
_cod_original_cell_volume        313.04
_cod_database_code               2000198
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
N(1) .02170(10) .1015(2) .9689(2) .0440(10)
N(2) .14320(10) -.1976(3) .5758(3) .0520(10)
C(1) .10220(10) .0356(3) .7333(3) .0410(10)
C(2) .1536(2) .2298(3) .6370(3) .0460(10)
C(3) .2987(2) .2424(3) .5812(3) .0540(10)
C(4) .3675(2) .0568(4) .3048(3) .0630(10)
C(5) .3531(2) -.2070(4) .2686(4) .0610(10)
C(6) .2171(2) -.2878(3) .2949(3) .0530(10)
H(1) .127(2) .208(3) .469(4) ?
H(2) .116(2) .387(3) .782(3) ?
H(3) .176(2) -.238(3) .176(3) ?
H(4) .217(2) -.468(3) .231(3) ?
H(5) .398(2) -.314(4) .084(5) ?
H(6) .389(2) -.236(4) .411(4) ?
H(7) .333(2) .085(4) .162(4) ?
H(8) .461(2) .096(4) .280(5) ?
H(9) .330(2) .224(3) .727(4) ?
H(10) .319(2) .408(4) .595(4) ?
H(11) .107(2) -.294(3) .635(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) C(1) 1.297(2)
N(2) C(1) 1.356(2)
N(2) C(6) 1.449(2)
C(1) C(2) 1.491(2)
C(2) C(3) 1.533(2)
C(3) C(4) 1.520(2)
C(4) C(5) 1.521(3)
C(5) C(6) 1.517(2)
N(2) H(11) 0.81(2)
C(2) H(1) 0.97(2)
C(2) H(2) 0.99(2)
C(3) H(9) 0.97(2)
C(3) H(10) 0.98(2)
C(4) H(7) 1.01(2)
C(4) H(8) 1.02(2)
C(5) H(5) 0.98(2)
C(5) H(6) 1.01(2)
C(6) H(3) 1.00(2)
C(6) H(4) 1.00(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 91982537