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#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/08/2000877.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_2000877
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            'C14 H12 F N O3'
_chemical_formula_weight         261.25
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.78(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3330(16)
_cell_length_b                   5.5554(16)
_cell_length_c                   27.182(7)
_cell_volume                     1258.2(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.10
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             544
_cod_data_source_file            ha0052.cif
_cod_data_source_block           ha0052a
_cod_original_cell_volume        1258.2
_cod_original_formula_sum        'C14 H12 F1 N1 O3'
_cod_database_code               2000877
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-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
O(1) .5916(2) .7748(3) .43900(10) .0670(10)
C(1) .6032(3) .7130(5) .38850(10) .0630(10)
C(11) .6730(3) .6403(5) .47260(10) .0530(10)
C(12) .6722(3) .7262(5) .52060(10) .0600(10)
C(13) .7523(3) .6052(5) .55720(10) .0600(10)
C(14) .8333(3) .3962(5) .54570(10) .0530(10)
N(14) .9219(3) .2696(4) .58410(10) .0670(10)
O(141) .9217(3) .3509(4) .62540(10) .1120(10)
O(142) .9952(3) .0870(4) .57390(10) .0850(10)
C(15) .8341(3) .3070(5) .49860(10) .0580(10)
C(16) .7547(3) .4292(5) .46190(10) .0580(10)
C(2) .5000(3) .8727(5) .35890(10) .0730(10)
F(2) .5288(4) 1.1061(4) .36790(10) .1170(10)
F(2') .3605(6) .9421(13) .3762(2) .082(3)
C(21) .4983(3) .8155(5) .30520(10) .0590(10)
C(22) .5779(4) .9581(6) .27240(10) .0760(10)
C(23) .5770(4) .9021(6) .22310(10) .0910(10)
C(24) .4992(5) .7013(7) .20650(10) .0960(10)
C(25) .4211(5) .5591(6) .23880(10) .0930(10)
C(26) .4193(4) .6154(6) .28780(10) .0770(10)
H(1A) .7124 .7299 .3783 ?
H(1B) .5693 .5493 .3839 ?
H(12A) .6151 .8714 .5280 ?
H(13A) .7522 .6646 .5903 ?
H(15A) .8899 .1602 .4915 ?
H(16A) .7555 .3690 .4288 ?
H(2A) .3930 .8443 .3703 ?
H(2A') .5580 1.0201 .3604 ?
H(22A) .6346 1.0980 .2839 ?
H(23A) .6314 1.0047 .2003 ?
H(24A) .4998 .6610 .1722 ?
H(25A) .3664 .4175 .2272 ?
H(26A) .3624 .5141 .3103 ?
