#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200529.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_2200529
loop_
_publ_author_name
'Qi, Jianying'
'Zhou, Zhongyuan'
'Liu, Dongsheng'
'Chan, Albert S. C.'
_publ_section_title
;
4'-Fluoro-2'-nitroacetanilide
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o675
_journal_page_last               o676
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C8 H7 F N2 O3'
_chemical_formula_moiety         'C8 H7 F N2 O3'
_chemical_formula_sum            'C8 H7 F N2 O3'
_chemical_formula_weight         198.16
_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                 99.255(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.9758(7)
_cell_length_b                   22.489(4)
_cell_length_c                   9.7419(16)
_cell_measurement_temperature    294(2)
_cell_volume                     859.7(3)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    1.531
_[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               2200529
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
F1 -.1764(4) .48038(5) .13792(14) .0918(4) Uani d . 1 . . F
O1 .3856(5) .56838(6) .57282(13) .0834(5) Uani d . 1 . . O
O2 .5886(3) .65023(5) .50742(12) .0596(3) Uani d . 1 . . O
O3 .1745(4) .74926(5) .10882(11) .0608(4) Uani d . 1 . . O
N1 .3966(4) .60772(6) .48671(13) .0494(3) Uani d . 1 . . N
N2 .1221(4) .71019(5) .31778(12) .0436(3) Uani d . 1 . . N
H2B .1282 .7179 .4046 .052 Uiso calc R 1 . . H
C1 .1738(4) .60185(7) .35285(14) .0422(4) Uani d . 1 . . C
C2 .0921(5) .54448(7) .30961(17) .0530(4) Uani d D 1 . . C
H2A .1695 .5121 .3653 .064 Uiso calc R 1 . . H
C3 -.1050(5) .53653(8) .18310(19) .0602(5) Uani d D 1 . . C
C4 -.2316(5) .58320(8) .10011(19) .0601(5) Uani d . 1 . . C
H4A -.3654 .5765 .0140 .072 Uiso calc R 1 . . H
C5 -.1565(5) .64031(7) .14688(17) .0497(4) Uani d . 1 . . C
H5A -.2490 .6722 .0929 .060 Uiso calc R 1 . . H
C6 .0549(4) .65141(7) .27332(14) .0404(4) Uani d . 1 . . C
C7 .1781(4) .75578(7) .23279(14) .0414(4) Uani d . 1 . . C
C8 .2416(5) .81489(7) .30182(17) .0556(5) Uani d . 1 . . C
H8D .2775 .8442 .2339 .083 Uiso calc R 1 . . H
H8A .4400 .8126 .3722 .083 Uiso calc R 1 . . H
H8B .0480 .8260 .3437 .083 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
F1 .1200(10) .0569(7) .0939(9) -.0204(7) .0035(7) -.0253(6)
O1 .1242(13) .0670(9) .0540(7) .0045(8) -.0011(8) .0191(6)
O2 .0580(8) .0673(7) .0502(7) -.0008(6) -.0010(6) -.0042(6)
O3 .0953(9) .0570(7) .0325(5) -.0032(6) .0180(6) .0046(5)
N1 .0583(8) .0512(7) .0392(6) .0122(7) .0092(6) .0024(6)
N2 .0619(8) .0423(7) .0268(5) -.0009(6) .0073(5) .0000(5)
C1 .0449(8) .0460(8) .0378(7) .0026(7) .0129(6) -.0008(6)
C2 .0621(11) .0452(9) .0533(9) .0027(8) .0138(8) .0005(7)
C3 .0670(12) .0508(10) .0650(10) -.0113(9) .0173(9) -.0154(8)
C4 .0602(11) .0706(12) .0476(9) -.0083(9) .0022(8) -.0129(8)
C5 .0510(9) .0564(10) .0408(8) -.0039(8) .0047(7) -.0024(7)
C6 .0442(8) .0455(8) .0336(7) -.0004(6) .0122(6) -.0013(6)
C7 .0457(8) .0473(8) .0316(7) .0039(7) .0069(6) .0055(6)
C8 .0732(12) .0500(10) .0446(8) -.0072(9) .0123(8) .0018(7)
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
F1 C3 . 1.352(2) ?
O1 N1 . 1.2249(18) ?
O2 N1 . 1.2197(18) ?
O3 C7 . 1.2144(17) ?
N1 C1 . 1.4598(19) ?
N2 C7 . 1.3585(18) ?
N2 C6 . 1.4032(19) ?
N2 H2B . .8600 ?
C1 C2 . 1.380(2) ?
C1 C6 . 1.396(2) ?
C2 C3 . 1.362(2) ?
C2 H2A . .9300 ?
C3 C4 . 1.370(3) ?
C4 C5 . 1.379(2) ?
C4 H4A . .9300 ?
C5 C6 . 1.398(2) ?
C5 H5A . .9300 ?
C7 C8 . 1.493(2) ?
C8 H8D . .9600 ?
C8 H8A . .9600 ?
C8 H8B . .9600 ?