#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/25/2012554.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_2012554
loop_
_publ_author_name
'Saha, Satyen'
_publ_section_title
;
4-Amino derivatives of 7-nitro-2,1,3-benzoxadiazole: the effect of
the amino moiety on the structure of fluorophores
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o174
_journal_page_last               o177
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C10 H10 N4 O3'
_chemical_formula_sum            'C10 H10 N4 O3'
_chemical_formula_weight         234.22
_chemical_name_common            5NBD
_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                 93.69(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0305(12)
_cell_length_b                   7.686(2)
_cell_length_c                   18.951(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1022.0(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.522
_[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               2012554
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
O2 .2690(3) .8573(3) -.09335(10) .0741(6) Uani d . 1 . . O
O3 -.4294(3) .5178(3) -.09702(11) .0857(7) Uani d . 1 . . O
O4 -.2182(3) .6025(3) -.16753(11) .0862(7) Uani d . 1 . . O
N1 .1009(4) .7768(3) -.11805(12) .0653(7) Uani d . 1 . . N
N3 .2838(3) .8727(3) -.02154(11) .0606(6) Uani d . 1 . . N
N4 .1732(3) .8478(3) .12620(10) .0490(6) Uani d . 1 . . N
N5 -.2778(4) .5912(3) -.10808(13) .0635(6) Uani d . 1 . . N
C1 .0126(4) .7436(3) -.06054(12) .0477(6) Uani d . 1 . . C
C3 .1267(3) .8039(3) -.00047(12) .0450(6) Uani d . 1 . . C
C4 .0666(3) .7902(3) .07072(12) .0438(6) Uani d . 1 . . C
C5 -.1128(4) .7131(4) .07570(13) .0523(7) Uani d . 1 . . C
H5 -.1612 .7024 .1200 .063 Uiso calc R 1 . . H
C6 -.2204(4) .6522(3) .01718(14) .0541(7) Uani d . 1 . . C
H6 -.3375 .6010 .0243 .065 Uiso calc R 1 . . H
C7 -.1646(4) .6630(3) -.05071(13) .0506(7) Uani d . 1 . . C
C8 .1109(4) .8452(4) .19888(13) .0644(8) Uani d . 1 . . C
H8A .1066 .7273 .2169 .077 Uiso calc R 1 . . H
H8B -.0139 .8980 .2011 .077 Uiso calc R 1 . . H
C9 .2615(5) .9508(5) .23955(15) .0859(11) Uani d . 1 . . C
H9A .2267 1.0729 .2399 .103 Uiso calc R 1 . . H
H9B .2798 .9100 .2879 .103 Uiso calc R 1 . . H
C10 .4362(5) .9238(5) .20103(15) .0814(10) Uani d . 1 . . C
H10A .4990 .8162 .2158 .098 Uiso calc R 1 . . H
H10B .5247 1.0194 .2097 .098 Uiso calc R 1 . . H
C11 .3690(4) .9159(4) .12478(13) .0541(7) Uani d . 1 . . C
H11A .3695 1.0305 .1033 .065 Uiso calc R 1 . . H
H11B .4483 .8386 .0988 .065 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
O2 .0781(14) .0960(16) .0503(11) -.0215(12) .0204(10) -.0017(11)
O3 .0661(14) .0942(18) .0944(17) -.0215(13) -.0123(12) -.0102(13)
O4 .1051(18) .0964(18) .0551(13) -.0156(14) -.0114(12) -.0004(12)
N1 .0751(16) .0708(17) .0505(13) -.0076(13) .0079(12) -.0022(12)
N3 .0655(15) .0697(16) .0481(13) -.0102(12) .0150(10) -.0024(11)
N4 .0518(13) .0536(13) .0421(11) -.0012(10) .0062(9) .0009(10)
N5 .0699(17) .0553(15) .0630(16) .0027(13) -.0123(13) -.0009(12)
C1 .0585(16) .0430(15) .0422(13) .0086(12) .0081(12) .0051(11)
C3 .0475(14) .0433(15) .0446(13) .0006(12) .0068(11) .0017(11)
C4 .0472(14) .0406(14) .0442(14) .0045(11) .0065(11) .0035(11)
C5 .0517(15) .0585(17) .0476(14) .0004(13) .0096(11) .0014(12)
C6 .0449(15) .0533(17) .0646(17) .0004(12) .0067(13) .0018(13)
C7 .0505(15) .0456(15) .0549(16) .0046(12) -.0042(12) .0002(12)
C8 .078(2) .072(2) .0436(15) -.0106(16) .0129(14) .0018(14)
C9 .101(3) .107(3) .0489(17) -.027(2) .0033(17) -.0054(18)
C10 .080(2) .101(3) .0614(19) -.017(2) -.0090(16) .0035(18)
C11 .0514(15) .0572(17) .0534(15) -.0040(13) .0003(12) .0000(13)
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
O2 N3 . 1.363(3) ?
O2 N1 . 1.388(3) ?
O3 N5 . 1.236(3) ?
O4 N5 . 1.230(3) ?
N1 C1 . 1.314(4) ?
N3 C3 . 1.310(3) ?
N4 C4 . 1.328(4) y
N4 C8 . 1.472(3) ?
N4 C11 . 1.474(3) ?
N5 C7 . 1.417(4) y
C1 C7 . 1.414(4) ?
C1 C3 . 1.427(4) ?
C3 C4 . 1.443(3) ?
C4 C5 . 1.402(3) ?
C5 C6 . 1.383(4) ?
C5 H5 . .9300 ?
C6 C7 . 1.371(4) ?
C6 H6 . .9300 ?
C8 C9 . 1.506(4) ?
C8 H8A . .9700 ?
C8 H8B . .9700 ?
C9 C10 . 1.484(5) ?
C9 H9A . .9700 ?
C9 H9B . .9700 ?
C10 C11 . 1.492(4) ?
C10 H10A . .9700 ?
C10 H10B . .9700 ?
C11 H11A . .9700 ?
C11 H11B . .9700 ?