#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/75/2007503.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2007503
loop_
_publ_author_name
'Elgemeie, Galal E. H.'
'Fathy, Nahed M.'
'Hopf, Henning'
'Dix, Ina'
'Jones, Peter G.'
_publ_section_title
;
2,3,4,5-Tetrahydrocyclohepta[b]pyrido[2,1-a]benzimidazole-7-carbonitrile
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1107
_journal_page_last               1109
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C17 H15 N3'
_chemical_formula_sum            'C17 H15 N3'
_chemical_formula_weight         261.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.67(3)
_cell_angle_beta                 102.76(3)
_cell_angle_gamma                107.14(2)
_cell_formula_units_Z            2
_cell_length_a                   8.105(4)
_cell_length_b                   9.292(4)
_cell_length_c                   10.283(4)
_cell_measurement_temperature    143(2)
_cell_volume                     651.3(5)
_diffrn_ambient_temperature      143(2)
_exptl_crystal_density_diffrn    1.333
_refine_ls_R_factor_obs          .055
_refine_ls_wR_factor_obs         .096
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2007503
loop_
_symmetry_equiv_pos_as_xyz
'x, y, 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
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
N1 .4847(3) .5852(2) .3720(2) .0271(5) Uani d . 1 . N
C1 .8061(4) .6715(4) .3708(3) .0400(7) Uani d . 1 . C
H1A .8896 .6160 .3903 .048 Uiso calc R 1 . H
H1B .8276 .7619 .4661 .048 Uiso calc R 1 . H
N2 .2048(3) .5187(3) .4021(2) .0301(5) Uani d . 1 . N
C2 .8539(4) .7483(4) .2658(4) .0503(9) Uani d . 1 . C
H2A .7468 .7667 .2180 .060 Uiso calc R 1 . H
H2B .9591 .8584 .3242 .060 Uiso calc R 1 . H
N3 -.0713(4) .0849(3) .1442(3) .0518(8) Uani d . 1 . N
C3 .9040(4) .6394(4) .1466(4) .0483(8) Uani d . 1 . C
H3A .9383 .6988 .0865 .058 Uiso calc R 1 . H
H3B 1.0144 .6256 .1952 .058 Uiso calc R 1 . H
C4 .7530(4) .4674(4) .0438(3) .0463(8) Uani d . 1 . C
H4A .7986 .4092 -.0307 .056 Uiso calc R 1 . H
H4B .6454 .4813 -.0095 .056 Uiso calc R 1 . H
C5 .6878(4) .3563(4) .1193(3) .0393(7) Uani d . 1 . C
H5A .6266 .2386 .0443 .047 Uiso calc R 1 . H
H5B .7974 .3670 .1936 .047 Uiso calc R 1 . H
C6 .3757(4) .2752(3) .1457(3) .0308(6) Uani d . 1 . C
H6 .3385 .1697 .0656 .037 Uiso calc R 1 . H
C7 .2530(3) .3068(3) .2114(3) .0285(6) Uani d . 1 . C
C8 .2836(4) .7930(3) .6083(3) .0358(7) Uani d . 1 . C
H8 .1667 .7618 .6194 .043 Uiso calc R 1 . H
C9 .4200(4) .9490(4) .6968(3) .0443(8) Uani d . 1 . C
H9 .3984 1.0261 .7720 .053 Uiso calc R 1 . H
C10 .5897(4) .9965(4) .6784(3) .0472(8) Uani d . 1 . C
H10 .6804 1.1065 .7403 .057 Uiso calc R 1 . H
C11 .6305(4) .8889(3) .5729(3) .0390(7) Uani d . 1 . C
H11 .7459 .9233 .5600 .047 Uiso calc R 1 . H
C12 .6112(3) .5480(3) .3098(3) .0292(6) Uani d . 1 . C
C13 .5559(4) .3960(3) .1946(3) .0307(6) Uani d . 1 . C
C14 .4952(4) .7280(3) .4863(3) .0293(6) Uani d . 1 . C
C15 .3211(4) .6808(3) .5010(3) .0298(6) Uani d . 1 . C
C16 .3042(3) .4657(3) .3275(3) .0269(6) Uani d . 1 . C
C17 .0723(4) .1830(3) .1727(3) .0352(7) Uani d . 1 . C
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C12 . 1.389(3) y
N1 C16 . 1.410(3) y
N1 C14 . 1.410(3) y
C1 C12 . 1.488(4) ?
C1 C2 . 1.537(4) ?
N2 C16 . 1.316(3) y
N2 C15 . 1.379(3) y
C2 C3 . 1.522(4) ?
N3 C17 . 1.147(3) ?
C3 C4 . 1.519(4) ?
C4 C5 . 1.532(4) ?
C5 C13 . 1.512(4) ?
C6 C7 . 1.366(3) ?
C6 C13 . 1.406(4) ?
C7 C16 . 1.418(4) ?
C7 C17 . 1.438(4) ?
C8 C9 . 1.369(4) ?
C8 C15 . 1.399(4) ?
C9 C10 . 1.391(4) ?
C10 C11 . 1.381(4) ?
C11 C14 . 1.392(4) ?
C12 C13 . 1.365(4) ?
C14 C15 . 1.407(4) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21136952
