#------------------------------------------------------------------------------
#$Date: 2022-09-15 14:59:16 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/01/8100189.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_8100189
loop_
_publ_author_name
'Tai, Xi-Shi'
'Wang, L.-H.'
'Li, Yi-Zhi'
'Tan, Min-Yu'
_publ_section_title
;
Crystal structure of 1,4-bis(2'-formylphenyl)-1,4-dioxabutane-
isonicotinoylhydrazone, (C₁₄H₁₂N₃O₂)₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              407
_journal_page_last               408
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C28 H24 N6 O4'
_chemical_formula_sum            'C28 H24 N6 O4'
_chemical_formula_weight         508.53
_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                106.68(3)
_cell_angle_beta                 96.69(3)
_cell_angle_gamma                104.28(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5120(12)
_cell_length_b                   11.6710(15)
_cell_length_c                   12.5310(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1265(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.335
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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-1  '
_cod_database_code               8100189
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.59782(16) 0.54876(14) 0.79494(12) 0.0506(4) Uani 1 2 i d . . .
H1 H -0.6345 0.6076 0.8410 0.061 Uiso 1 2 i calc R . .
C2 C -0.49654(16) 0.50445(14) 0.85034(12) 0.0502(3) Uani 1 2 i d . . .
H2 H -0.4718 0.5299 0.9293 0.060 Uiso 1 2 i calc R . .
C3 C -0.43598(15) 0.42299(14) 0.78425(12) 0.0483(3) Uani 1 2 i d . . .
C4 C -0.47890(15) 0.39086(14) 0.67064(12) 0.0477(3) Uani 1 2 i d . . .
H4 H -0.4408 0.3347 0.6226 0.057 Uiso 1 2 i calc R . .
C5 C -0.58109(15) 0.44174(14) 0.62404(12) 0.0492(3) Uani 1 2 i d . . .
H5 H -0.6048 0.4220 0.5455 0.059 Uiso 1 2 i calc R . .
C6 C -0.32242(15) 0.37874(14) 0.84424(13) 0.0473(3) Uani 1 2 i d . . .
C7 C -0.03453(15) 0.27018(13) 0.74801(12) 0.0476(3) Uani 1 2 i d . . .
H7 H -0.0575 0.2715 0.6743 0.057 Uiso 1 2 i calc R . .
C8 C 0.09565(15) 0.23191(13) 0.78333(12) 0.0467(3) Uani 1 2 i d . . .
C9 C 0.14340(15) 0.24582(14) 0.89362(12) 0.0492(3) Uani 1 2 i d . . .
H9 H 0.0956 0.2821 0.9488 0.059 Uiso 1 2 i calc R . .
C10 C 0.26588(15) 0.20549(14) 0.92553(12) 0.0501(4) Uani 1 2 i d . . .
H10 H 0.2980 0.2146 1.0013 0.060 Uiso 1 2 i calc R . .
C11 C 0.33515(16) 0.15409(14) 0.84562(12) 0.0497(3) Uani 1 2 i d . . .
H11 H 0.4162 0.1284 0.8666 0.060 Uiso 1 2 i calc R . .
C12 C 0.28998(15) 0.13956(14) 0.73810(12) 0.0488(3) Uani 1 2 i d . . .
H12 H 0.3393 0.1029 0.6843 0.059 Uiso 1 2 i calc R . .
C13 C 0.16765(15) 0.17844(13) 0.70174(12) 0.0475(3) Uani 1 2 i d . . .
C14 C 0.18591(15) 0.11278(14) 0.50548(11) 0.0487(3) Uani 1 2 i d . . .
H14A H 0.1867 0.0292 0.5034 0.058 Uiso 1 2 i calc R . .
H14B H 0.2875 0.1643 0.5187 0.058 Uiso 1 2 i calc R . .
C15 C 0.10247(16) 0.10830(13) 0.39809(11) 0.0473(3) Uani 1 2 i d . . .
H15A H 0.1347 0.0584 0.3348 0.057 Uiso 1 2 i calc R . .
H15B H -0.0023 0.0699 0.3918 0.057 Uiso 1 2 i calc R . .
C16 C 0.05412(15) 0.24803(13) 0.30239(12) 0.0470(3) Uani 1 2 i d . . .
C17 C -0.01579(15) 0.15225(14) 0.19802(12) 0.0500(3) Uani 1 2 i d . . .
H17 H -0.0166 0.0700 0.1883 0.060 Uiso 1 2 i calc R . .
C18 C -0.08253(15) 0.18260(14) 0.11133(12) 0.0489(3) Uani 1 2 i d . . .
H18 H -0.1289 0.1197 0.0425 0.059 Uiso 1 2 i calc R . .
C19 C -0.08297(15) 0.29921(14) 0.12266(12) 0.0484(3) Uani 1 2 i d . . .
H19 H -0.1288 0.3174 0.0625 0.058 Uiso 1 2 i calc R . .
C20 C -0.01403(15) 0.39431(14) 0.22581(11) 0.0479(3) Uani 1 2 i d . . .
H20 H -0.0150 0.4758 0.2339 0.058 Uiso 1 2 i calc R . .
C21 C 0.05340(15) 0.37022(13) 0.31327(11) 0.0464(3) Uani 1 2 i d . . .
C22 C 0.12856(15) 0.46796(14) 0.42547(11) 0.0462(3) Uani 1 2 i d . . .
H22 H 0.1403 0.4457 0.4908 0.055 Uiso 1 2 i calc R . .
C23 C 0.32390(15) 0.78315(14) 0.55182(12) 0.0461(3) Uani 1 2 i d . . .
C24 C 0.49245(16) 0.89299(14) 0.86682(12) 0.0497(3) Uani 1 2 i d . . .
H24 H 0.4728 0.8708 0.9303 0.060 Uiso 1 2 i calc R . .
C25 C 0.39595(16) 0.82733(14) 0.76034(12) 0.0489(3) Uani 1 2 i d . . .
H25 H 0.3134 0.7626 0.7562 0.059 Uiso 1 2 i calc R . .
C26 C 0.41573(15) 0.85171(13) 0.67048(12) 0.0466(3) Uani 1 2 i d . . .
C27 C 0.53674(15) 0.94760(14) 0.68157(12) 0.0491(3) Uani 1 2 i d . . .
H27 H 0.5594 0.9727 0.6200 0.059 Uiso 1 2 i calc R . .
C28 C 0.62648(16) 1.00744(14) 0.79119(13) 0.0505(4) Uani 1 2 i d . . .
H28 H 0.7093 1.0727 0.7969 0.061 Uiso 1 2 i calc R . .
N1 N -0.64416(13) 0.51686(11) 0.68895(10) 0.0491(3) Uani 1 2 i d . . .
N2 N -0.23051(12) 0.33881(11) 0.77375(10) 0.0479(3) Uani 1 2 i d . . .
H2A H -0.2439 0.3371 0.7042 0.058 Uiso 1 2 i calc R . .
N3 N -0.11490(12) 0.30124(11) 0.81886(10) 0.0481(3) Uani 1 2 i d . . .
N4 N 0.17647(12) 0.58188(11) 0.43122(9) 0.0461(3) Uani 1 2 i d . . .
N5 N 0.25167(12) 0.65786(11) 0.54195(9) 0.0465(3) Uani 1 2 i d . . .
H5A H 0.2537 0.6307 0.5989 0.056 Uiso 1 2 i calc R . .
N6 N 0.61222(13) 0.98715(11) 0.87670(11) 0.0512(3) Uani 1 2 i d . . .
O1 O -0.30749(10) 0.38978(10) 0.93770(9) 0.0508(3) Uani 1 2 i d . . .
O2 O 0.11450(10) 0.16544(9) 0.59499(8) 0.0478(2) Uani 1 2 i d . . .
O3 O 0.12649(10) 0.23045(9) 0.39490(7) 0.0485(2) Uani 1 2 i d . . .
O4 O 0.30920(10) 0.82384(9) 0.47973(8) 0.0504(3) Uani 1 2 i d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.263(2) . ?
C1 C2 1.405(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.360(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.348(3) . ?
C3 C6 1.519(2) . ?
C4 C5 1.411(2) . ?
C4 H4 0.9300 . ?
C5 N1 1.324(2) . ?
C5 H5 0.9300 . ?
C6 O1 1.129(2) . ?
C6 N2 1.381(2) . ?
C7 N3 1.271(2) . ?
C7 C8 1.479(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.353(2) . ?
C8 C13 1.383(2) . ?
C9 C10 1.417(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.342(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.314(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.422(2) . ?
C12 H12 0.9300 . ?
C13 O2 1.325(2) . ?
C14 O2 1.444(2) . ?
C14 C15 1.461(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 O3 1.400(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O3 1.371(2) . ?
C16 C21 1.395(3) . ?
C16 C17 1.412(2) . ?
C17 C18 1.371(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.328(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.397(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.339(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.494(2) . ?
C22 N4 1.272(2) . ?
C22 H22 0.9300 . ?
C23 O4 1.1449(19) . ?
C23 N5 1.416(2) . ?
C23 C26 1.511(2) . ?
C24 N6 1.339(2) . ?
C24 C25 1.411(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.261(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.354(2) . ?
C27 C28 1.409(3) . ?
C27 H27 0.9300 . ?
C28 N6 1.177(2) . ?
C28 H28 0.9300 . ?
N2 N3 1.399(2) . ?
N2 H2A 0.8600 . ?
N4 N5 1.405(2) . ?
N5 H5A 0.8600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21183735
