#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/08/2000878.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_2000878
loop_
_publ_author_name
'Jones, P. G.'
'Dölle, A.'
'Kirby, A. J.'
'Parker, J. K.'
_publ_section_title
;
 Bond length and reactivity. The effect of β-fluorine. Structures of
 the 4-nitrophenyl ether and the 4-nitrobenzoate ester of
 2-fluoro-2-phenylethanol
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              835
_journal_page_last               837
_journal_paper_doi               10.1107/S0108270191012179
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C15 H12 F N O4'
_chemical_formula_weight         289.26
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0219(8)
_cell_length_b                   14.8748(14)
_cell_length_c                   15.1877(16)
_cell_volume                     1360.4(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54179
_exptl_absorpt_coefficient_mu    0.91
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             600
_cod_data_source_file            ha0052.cif
_cod_data_source_block           ha0052b
_cod_original_cell_volume        1360.4
_cod_original_formula_sum        'C15 H12 F1 N1 O4'
_cod_database_code               2000878
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .7495(5) .3532(2) .3849(2) .0520(10)
C(11) .7538(5) .3530(2) .2869(2) .0450(10)
C(12) .9380(5) .3147(2) .2463(2) .0530(10)
C(13) .9484(5) .3102(2) .1557(2) .0520(10)
C(14) .7762(5) .3456(2) .1080(2) .0480(10)
C(15) .5912(5) .3844(2) .1463(2) .0530(10)
C(16) .5812(6) .3875(2) .2368(2) .0520(10)
N(1) .7863(4) .3419(2) .0113(2) .0600(10)
O(1) .5578(4) .3854(2) .41710(10) .0630(10)
O(11) .8983(4) .3269(2) .43090(10) .0720(10)
O(12) .9045(4) .2858(2) -.0228(2) .0800(10)
O(13) .6755(5) .3955(2) -.0299(2) .0860(10)
C(2) .5454(6) .3843(2) .5129(2) .0680(10)
C(3) .3308(6) .4258(2) .5386(2) .0610(10)
C(31) .2815(5) .4142(2) .6347(2) .0510(10)
C(32) .0843(6) .3731(2) .6608(2) .0610(10)
C(33) .0358(7) .3648(2) .7493(3) .0720(10)
C(34) .1758(7) .3963(2) .8115(2) .0710(10)
C(35) .3706(7) .4372(2) .7868(2) .0680(10)
C(36) .4228(6) .4465(2) .6987(2) .0610(10)
F(31) .3351(4) .51700(10) .51800(10) .0870(10)
H(12A) 1.0576 .2915 .2813 ?
H(13A) 1.0732 .2829 .1267 ?
H(15A) .4735 .4085 .1108 ?
H(16A) .4542 .4135 .2654 ?
H(2A) .5522 .3235 .5340 ?
H(2B) .6663 .4182 .5373 ?
H(3A) .2153 .3958 .5064 ?
H(32A) -.0175 .3506 .6174 ?
H(33A) -.0999 .3361 .7670 ?
H(34A) .1395 .3901 .8727 ?
H(35A) .4707 .4595 .8309 ?
H(36A) .5586 .4756 .6819 ?
