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#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/12/2101202.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_2101202
loop_
_publ_author_name
'Bertolasi, V.'
'Gilli, P.'
'Ferretti, V.'
'Gilli, G.'
_publ_section_title
;
 Intramolecular N--H^{···^}O hydrogen bonding
 assisted by resonance. III. Structural studies of
 1-ketone-2-arylhydrazone derivatives
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              617
_journal_page_last               625
_journal_paper_doi               10.1107/S0108768194003034
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C10 H8 N4 O4'
_chemical_formula_weight         248.2
_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                 98.09(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.046(2)
_cell_length_b                   7.7740(10)
_cell_length_c                   20.917(4)
_cell_volume                     1134.3(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.108
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_F_000             512
_cod_data_source_file            na0053.cif
_cod_data_source_block           na0053b
_cod_database_code               2101202
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) .5481(2) .0464(2) .06732(7)
O(2) .6101(3) .0872(2) .17481(7)
O(3) .9181(3) -.9764(2) -.08739(8)
O(4) .7888(2) -.8380(2) -.17088(8)
N(1) .6860(2) -.2916(2) .04094(7)
N(2) .7294(2) -.3022(2) .10415(7)
N(3) .6910(3) -.0190(3) .23091(9)
N(4) .8377(3) -.8494(2) -.11302(9)
C(1) .6942(3) -.1715(2) .13967(9)
C(2) .6102(3) -.0064(3) .12038(9)
C(3) .7374(3) -.1652(3) .20900(10)
C(4) .8225(5) -.3033(4) .25230(10)
C(5) .7245(3) -.4335(2) .00331(9)
C(6) .6914(3) -.4170(2) -.06372(9)
C(7) .7275(3) -.5541(3) -.10182(9)
C(8) .7974(3) -.7041(2) -.07271(9)
C(9) .8312(3) -.7223(2) -.00647(9)
C(10) .7933(3) -.5865(2) .03197(9)
H(1) .634(2) -.196(2) .0226(8)
H6 .638(3) -.309(3) -.0818(9)
H7 .710(3) -.546(3) -.1437(9)
H9 .874(3) -.827(3) .0120(10)
H10 .811(3) -.598(3) .0751(8)
H41 .829(5) -.265(5) .293(2)
H42 .944(5) -.326(5) .242(2)
H43 .768(5) -.403(5) .240(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N(2) O(2) C(2) 108.8(2)
N(2) N(1) C(5) 118.6(2)
N(1) N(2) C(1) 119.2(2)
O(2) N(3) C(3) 107.4(2)
O(3) N(4) O(4) 123.0(2)
O(4) N(4) C(8) 117.9(2)
O(3) N(4) C(8) 119.1(2)
N(2) C(1) C(3) 124.8(2)
N(2) C(1) C(2) 129.5(2)
C(2) C(1) C(3) 105.7(2)
O(2) C(2) C(1) 106.9(2)
O(1) C(2) C(1) 129.8(2)
O(1) C(2) O(2) 123.3(2)
N(3) C(3) C(1) 111.2(2)
C(1) C(3) C(4) 127.1(2)
N(3) C(3) C(4) 121.8(2)
N(1) C(5) C(10) 121.0(2)
N(1) C(5) C(6) 118.2(2)
C(6) C(5) C(10) 120.8(2)
C(5) C(6) C(7) 119.5(2)
C(6) C(7) C(8) 119.0(2)
N(4) C(8) C(7) 119.1(2)
C(7) C(8) C(9) 122.2(2)
N(4) C(8) C(9) 118.7(2)
C(8) C(9) C(10) 119.2(2)
C(5) C(10) C(9) 119.3(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(2) 1.206(2)
O(2) N(3) 1.482(2)
O(2) C(2) 1.351(2)
O(3) N(4) 1.224(2)
O(4) N(4) 1.214(2)
N(1) N(2) 1.317(2)
N(1) C(5) 1.404(2)
N(2) C(1) 1.303(2)
N(3) C(3) 1.285(3)
N(4) C(8) 1.461(2)
C(1) C(2) 1.447(3)
C(1) C(3) 1.440(3)
C(3) C(4) 1.476(4)
C(5) C(6) 1.394(3)
C(5) C(10) 1.388(2)
C(6) C(7) 1.376(3)
C(7) C(8) 1.374(3)
C(8) C(9) 1.380(3)
C(9) C(10) 1.376(2)
