#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/08/2100864.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_2100864
loop_
_publ_author_name
'Kubota, M.'
'Ohba, S.'
_publ_section_title
;
 Electron-density distribution in fluorobenzene derivatives
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              849
_journal_page_last               854
_journal_paper_doi               10.1107/S0108768192006062
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C6 H2 F2 N2 O4'
_chemical_formula_weight         204.1
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.804(3)
_cell_length_b                   13.007(4)
_cell_length_c                   10.381(2)
_cell_volume                     1458.8(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.178
_exptl_crystal_density_diffrn    1.86
_exptl_crystal_F_000             816
_cod_data_source_file            as0604.cif
_cod_data_source_block           as0604a
_cod_database_code               2100864
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
F(1) -.0277(2) .40160(10) .2873(2)
F(2) .2301(2) .53940(10) -.0269(2)
O(1) .1532(2) .12510(10) .2584(2)
O(2) .0220(2) .2168(2) .3656(2)
O(3) .4238(2) .4217(2) -.0884(2)
O(4) .3681(2) .2615(2) -.1031(2)
N(1) .0989(2) .20610(10) .2797(2)
N(2) .3584(2) .3493(2) -.0592(2)
C(1) .0678(2) .38860(10) .2086(2)
C(2) .13020(10) .29460(10) .19960(10)
C(3) .22480(10) .28300(10) .11100(10)
C(4) .25940(10) .36550(10) .03500(10)
C(5) .1997(2) .46000(10) .0473(2)
C(6) .1025(2) .47140(10) .1325(2)
H(1) .2680(10) .2210(10) .1080(10)
H(2) .0600(10) .5360(10) .1380(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1) N(1) O(2) 123.6(2)
O(1) N(1) C(2) 117.7(2)
O(2) N(1) C(2) 118.8(2)
O(3) N(2) O(4) 125.1(2)
O(3) N(2) C(4) 118.7(2)
O(4) N(2) C(4) 116.2(2)
F(1) C(1) C(2) 121.8(2)
F(1) C(1) C(6) 117.5(2)
C(2) C(1) C(6) 120.7(2)
N(1) C(2) C(1) 122.60(10)
N(1) C(2) C(3) 117.60(10)
C(1) C(2) C(3) 119.70(10)
C(2) C(3) C(4) 119.60(10)
N(2) C(4) C(3) 117.80(10)
N(2) C(4) C(5) 121.70(10)
C(3) C(4) C(5) 120.40(10)
F(2) C(5) C(4) 121.2(2)
F(2) C(5) C(6) 118.4(2)
C(4) C(5) C(6) 120.3(2)
C(1) C(6) C(5) 119.1(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
F(1) C(1) 1.327(3)
F(2) C(5) 1.330(2)
O(1) N(1) 1.226(2)
O(2) N(1) 1.227(3)
O(3) N(2) 1.216(3)
O(4) N(2) 1.234(4)
N(1) C(2) 1.460(2)
N(2) C(4) 1.464(2)
C(1) C(2) 1.399(2)
C(1) C(6) 1.387(2)
C(2) C(3) 1.383(2)
C(3) C(4) 1.383(2)
C(4) C(5) 1.394(2)
C(5) C(6) 1.381(3)
