#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/05/8100537.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_8100537
loop_
_publ_author_name
'Balogh-Hergovich, Éva'
'Speier, G.'
'Réglier, Marius'
'Giorgi, Michel'
_publ_section_title
;
Crystal structure of 1,4-di-(2'-pyridyl)aminophthalazine, C₁₈H₁₄N₆
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              61
_journal_page_last               62
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C18 H14 N6 '
_chemical_formula_structural     'C18 H14 N6 '
_chemical_formula_sum            'C18 H14 N6'
_chemical_formula_weight         314.352
_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.
_cell_angle_beta                 96.641(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   15.1420(1)
_cell_length_b                   11.3731(9)
_cell_length_c                   8.8933(4)
_cell_measurement_temperature    298
_cell_volume                     1521.3(2)
_exptl_crystal_density_diffrn    1.373
_refine_ls_goodness_of_fit_gt    2.204
_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_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H14 N6 '
_cod_database_code               8100537
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X,-Y,-Z
'-X,+Y+ 1/2,-Z+ 1/2'
'+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_occupancy
_atom_site_adp_type
N1 0.46281(5) 0.63938(7) 0.19817(9) 0.0507(4) 1.00 Uani
N7 0.37455(5) 0.80055(6) 0.26229(9) 0.0468(4) 1.00 Uani
N16 0.12862(4) 0.53305(6) 0.51250(9) 0.0496(4) 1.00 Uani
N22 0.21984(6) 0.37060(8) 0.62609(11) 0.0752(6) 1.00 Uani
N23 0.25724(5) 0.54873(6) 0.39726(9) 0.0471(4) 1.00 Uani
N24 0.32076(5) 0.61760(6) 0.33980(8) 0.0458(4) 1.00 Uani
C2 0.53220(6) 0.60285(9) 0.12908(11) 0.0565(6) 1.00 Uani
C3 0.58450(7) 0.67605(11) 0.05413(12) 0.0652(7) 1.00 Uani
C4 0.56476(6) 0.79508(10) 0.05040(12) 0.0648(6) 1.00 Uani
C5 0.49440(6) 0.83476(9) 0.12011(11) 0.0545(6) 1.00 Uani
C6 0.44395(5) 0.75448(8) 0.19402(10) 0.0434(5) 1.00 Uani
C8 0.31812(5) 0.73773(8) 0.32987(10) 0.0416(5) 1.00 Uani
C9 0.24792(5) 0.79594(7) 0.40281(10) 0.0400(5) 1.00 Uani
C10 0.24274(6) 0.91807(8) 0.40689(11) 0.0531(6) 1.00 Uani
C11 0.17845(7) 0.97158(8) 0.47955(13) 0.0621(6) 1.00 Uani
C12 0.12034(7) 0.90460(9) 0.55309(11) 0.0609(6) 1.00 Uani
C13 0.12455(6) 0.78282(8) 0.54951(10) 0.0494(5) 1.00 Uani
C14 0.18811(5) 0.72837(7) 0.47147(10) 0.0383(5) 1.00 Uani
C15 0.19521(6) 0.60155(8) 0.45939(10) 0.0422(5) 1.00 Uani
C17 0.13538(6) 0.42312(7) 0.58186(10) 0.0408(5) 1.00 Uani
C18 0.05955(5) 0.37445(6) 0.60501(9) 0.0291(4) 1.00 Uani
C19 0.06153(6) 0.27227(9) 0.67737(11) 0.0555(6) 1.00 Uani
C20 0.13803(7) 0.21145(8) 0.72703(11) 0.0548(6) 1.00 Uani
C21 0.21722(7) 0.26179(8) 0.70050(11) 0.0539(6) 1.00 Uani
H16 0.0685(5) 0.5614(7) 0.5018(9) 0.069669 1.00 Uiso
H7 0.3685(7) 0.8846(9) 0.2589(13) 0.066741 1.00 Uiso
H21 0.2722(5) 0.2224(7) 0.7328(9) 0.073449 1.00 Uiso
H10 0.2842(5) 0.9643(7) 0.3580(10) 0.073055 1.00 Uiso
H4 0.6004(6) 0.8489(8) 0.0001(11) 0.084889 1.00 Uiso
H18 0.0036(10) 0.4107(15) 0.571(2) 0.049109 1.00 Uiso
H11 0.1735(6) 1.0557(8) 0.4790(9) 0.082055 1.00 Uiso
H19 0.0071(5) 0.2360(7) 0.6988(9) 0.075480 1.00 Uiso
H3 0.6329(6) 0.6471(8) 0.0038(11) 0.085344 1.00 Uiso
H2 0.5453(6) 0.5203(8) 0.1357(10) 0.076440 1.00 Uiso
H20 0.1348(6) 0.1370(8) 0.7770(9) 0.074446 1.00 Uiso
H13 0.0839(5) 0.7368(7) 0.6004(9) 0.069401 1.00 Uiso
H5 0.4798(5) 0.9169(7) 0.1165(9) 0.074413 1.00 Uiso
H12 0.0773(6) 0.9422(7) 0.6082(10) 0.080987 1.00 Uiso
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.3429(11) . . ?
N1 C6 1.3394(11) . . ?
N7 C6 1.3766(10) . . ?
N7 C8 1.3117(10) . . ?
N16 C15 1.3989(10) . . ?
N16 C17 1.3926(10) . . ?
N22 C17 1.4251(11) . . ?
N22 C21 1.4059(12) . . ?
N23 N24 1.3832(9) . . ?
N23 C15 1.2918(10) . . ?
N24 C8 1.3694(10) . . ?
C2 C3 1.3735(13) . . ?
C3 C4 1.3859(14) . . ?
C4 C5 1.3697(13) . . ?
C5 C6 1.4018(12) . . ?
C8 C9 1.4658(11) . . ?
C9 C10 1.3919(11) . . ?
C9 C14 1.3826(11) . . ?
C10 C11 1.3715(12) . . ?
C11 C12 1.3839(13) . . ?
C12 C13 1.3871(13) . . ?
C13 C14 1.3949(11) . . ?
C14 C15 1.4512(11) . . ?
C17 C18 1.3121(10) . . ?
C18 C19 1.3271(11) . . ?
C19 C20 1.3772(12) . . ?
C20 C21 1.3736(12) . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4357701
