#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/23/2202336.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_2202336
loop_
_publ_author_name
'Marciniak, Bernard'
'Pavlyuk, Volodymyr'
'Rozycka-Sokolowska, Ewa'
_publ_section_title
;
6-(3-Iodopropyl)benzo[f][1,7]naphthyridin-6-ium iodide
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1178
_journal_page_last               o1180
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C15 H14 I N2 1+, I 1-'
_chemical_formula_moiety         'C15 H14 I N2 1+, I 1-'
_chemical_formula_sum            'C15 H14 I2 N2'
_chemical_formula_weight         475.8
_chemical_melting_point          .173E-171
_chemical_name_common            'C15 H14 I2 N2'
_space_group_IT_number           14
_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                90.00
_cell_angle_beta                 120.71(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8960(10)
_cell_length_b                   12.547(2)
_cell_length_c                   13.454(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1581.4(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.000
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2202336
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
I1 0.34454(4) 0.44544(3) 0.27367(3) 0.05835(12) Uani d . 1 . . I
I2 0.61764(4) 0.09761(4) 0.45654(3) 0.06918(15) Uani d . 1 . . I
N1 0.2450(5) 0.3524(3) 0.5084(4) 0.0534(10) Uani d . 1 . . N
N2 0.1508(5) 0.6291(4) 0.4363(3) 0.0592(12) Uani d . 1 . . N
C1 0.2646(7) 0.4620(4) 0.5067(5) 0.0548(13) Uani d . 1 . . C
H1 0.3532 0.4952 0.5477 0.096(9) Uiso calc R 1 . . H
C2 0.1389(6) 0.5158(4) 0.4378(4) 0.0491(12) Uani d . 1 . . C
C3 0.0242(7) 0.6907(4) 0.3579(5) 0.0655(15) Uani d . 1 . . C
H3 0.0346 0.7634 0.3512 0.096(9) Uiso calc R 1 . . H
C4 -0.1033(7) 0.6490(5) 0.2964(5) 0.0627(14) Uani d . 1 . . C
H4 -0.1834 0.6885 0.2457 0.096(9) Uiso calc R 1 . . H
C5 -0.1075(7) 0.5437(4) 0.3133(5) 0.0549(12) Uani d . 1 . . C
H5 -0.1982 0.5135 0.2779 0.096(9) Uiso calc R 1 . . H
C6 0.0069(6) 0.4728(4) 0.3775(5) 0.0514(13) Uani d . 1 . . C
C7 0.0013(7) 0.3605(4) 0.3890(5) 0.0538(13) Uani d . 1 . . C
C8 -0.1307(7) 0.3133(4) 0.3265(5) 0.0523(12) Uani d . 1 . . C
H8 -0.2112 0.3562 0.2872 0.096(9) Uiso calc R 1 . . H
C9 -0.1460(7) 0.2090(4) 0.3209(5) 0.0564(13) Uani d . 1 . . C
H9 -0.2334 0.1789 0.2680 0.096(9) Uiso calc R 1 . . H
C10 -0.0314(7) 0.1435(4) 0.3944(5) 0.0594(14) Uani d . 1 . . C
H10 -0.0477 0.0707 0.3945 0.096(9) Uiso calc R 1 . . H
C11 0.1132(5) 0.1837(4) 0.4711(3) 0.0523(13) Uani d . 1 . . C
H11 0.1907 0.1433 0.5243 0.096(9) Uiso calc R 1 . . H
C12 0.1155(7) 0.2958(5) 0.4509(5) 0.0566(13) Uani d . 1 . . C
C13 0.3911(6) 0.2913(4) 0.5803(5) 0.087(2) Uani d . 1 . . C
H13A 0.4663 0.3428 0.6236 0.18(2) Uiso calc R 1 . . H
H13B 0.3855 0.2450 0.6357 0.18(2) Uiso calc R 1 . . H
C14 0.4316(7) 0.2239(6) 0.5060(6) 0.0767(19) Uani d . 1 . . C
H14A 0.3574 0.1714 0.4637 0.18(2) Uiso calc R 1 . . H
H14B 0.4361 0.2698 0.4499 0.18(2) Uiso calc R 1 . . H
C15 0.5701(6) 0.1683(6) 0.5746(5) 0.0759(19) Uani d . 1 . . C
H15A 0.5636 0.1143 0.6233 0.18(2) Uiso calc R 1 . . H
H15B 0.6443 0.2186 0.6236 0.18(2) Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I1 0.0659(2) 0.0649(2) 0.0599(2) 0.00025(16) 0.04346(19) -0.00008(17)
I2 0.0508(2) 0.0782(3) 0.0472(2) 0.02681(18) 0.00232(16) 0.00022(18)
N1 0.079(3) 0.048(2) 0.049(2) 0.002(2) 0.044(2) 0.0045(19)
N2 0.093(4) 0.047(2) 0.057(3) -0.002(2) 0.052(3) 0.004(2)
C1 0.082(4) 0.051(3) 0.055(3) 0.001(3) 0.053(3) 0.001(2)
C2 0.081(4) 0.044(2) 0.059(3) 0.010(2) 0.063(3) 0.002(2)
C3 0.082(4) 0.038(3) 0.062(3) 0.002(3) 0.027(3) -0.002(2)
C4 0.084(4) 0.050(3) 0.054(3) -0.006(3) 0.036(3) -0.005(3)
C5 0.074(3) 0.051(3) 0.052(3) -0.003(2) 0.041(3) 0.003(2)
C6 0.081(4) 0.047(3) 0.063(3) 0.009(2) 0.063(3) 0.002(2)
C7 0.088(4) 0.049(3) 0.059(3) 0.006(3) 0.062(3) 0.004(2)
C8 0.082(4) 0.046(3) 0.060(3) 0.008(2) 0.059(3) 0.005(2)
C9 0.085(4) 0.055(3) 0.059(3) -0.011(3) 0.058(3) -0.008(2)
C10 0.084(4) 0.048(3) 0.050(3) -0.004(3) 0.036(3) -0.005(2)
C11 0.093(4) 0.041(2) 0.064(3) 0.011(2) 0.070(3) 0.006(2)
C12 0.079(4) 0.057(3) 0.064(3) 0.003(3) 0.058(3) 0.000(3)
C13 0.073(4) 0.106(5) 0.057(4) 0.039(4) 0.016(3) 0.012(4)
C14 0.056(3) 0.085(5) 0.052(3) 0.023(3) 0.001(3) 0.002(3)
C15 0.052(3) 0.105(5) 0.041(3) 0.023(3) 0.002(2) 0.000(3)
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
I2 C15 . 2.102(7) ?
N1 C1 . 1.394(6) ?
N1 C12 . 1.407(7) ?
N1 C13 . 1.577(5) ?
N2 C2 . 1.429(6) ?
N2 C3 . 1.458(6) ?
C1 C2 . 1.376(8) ?
C1 H1 . 0.9300 ?
C2 C6 . 1.352(8) ?
C3 C4 . 1.310(9) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.346(8) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.411(8) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.422(7) ?
C7 C12 . 1.357(7) ?
C7 C8 . 1.375(8) ?
C8 C9 . 1.316(7) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.397(8) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.463(6) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.435(5) ?
C11 H11 . 0.9300 ?
C13 C14 . 1.537(7) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C15 . 1.481(8) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?