#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200028.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_2200028
loop_
_publ_author_name
'Taylor, Max R.'
'Thompson, Malcolm J.'
_publ_section_title
;
4-Nitrophenanthrene
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o9
_journal_page_last               o10
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C14 H9 N1 O2'
_chemical_formula_moiety         'C14 H9 N1 O2'
_chemical_formula_sum            'C14 H9 N O2'
_chemical_formula_weight         223.23
_chemical_melting_point          354.9(3)
_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                 109.730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.061(2)
_cell_length_b                   12.449(3)
_cell_length_c                   11.132(3)
_cell_measurement_temperature    168(2)
_cell_volume                     1051.5(5)
_diffrn_ambient_temperature      168(2)
_exptl_crystal_density_diffrn    1.41
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_[local]_cod_cif_authors_sg_Hall -p_2ybc
_[local]_cod_chemical_formula_sum_orig 'C14 H9 N1 O2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '81.5-82.0\%C' was changed to
'354.9(3)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2200028
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,1/2-z
-x,-y,-z
+x,1/2-y,1/2+z
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_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N .75013(19) .30657(11) .08041(14) .0377(7) Uani ? ? 1.00000 ? ?
O1 .85095(16) .25134(10) .04507(13) .0487(7) Uani ? ? 1.00000 ? ?
O2 .79833(18) .38205(11) .15553(15) .0598(8) Uani ? ? 1.00000 ? ?
C1 .2069(2) .25122(14) -.10627(17) .0390(8) Uani ? ? 1.00000 ? ?
C2 .2871(3) .34201(15) -.12965(17) .0426(9) Uani ? ? 1.00000 ? ?
C3 .4662(2) .35883(14) -.06233(17) .0384(8) Uani ? ? 1.00000 ? ?
C4 .5578(2) .28431(12) .02590(15) .0319(7) Uani ? ? 1.00000 ? ?
C5 .7442(2) .12262(14) .24429(16) .0361(8) Uani ? ? 1.00000 ? ?
C6 .8270(2) .04098(15) .32569(17) .0417(9) Uani ? ? 1.00000 ? ?
C7 .7421(2) -.05733(14) .32257(16) .0396(8) Uani ? ? 1.00000 ? ?
C8 .5714(2) -.06978(13) .24207(16) .0347(8) Uani ? ? 1.00000 ? ?
C9 .3012(2) -.00034(13) .07995(16) .0345(8) Uani ? ? 1.00000 ? ?
C10 .2131(2) .07775(14) .00120(16) .0361(8) Uani ? ? 1.00000 ? ?
C4a .4819(2) .19059(11) .05832(14) .0275(7) Uani ? ? 1.00000 ? ?
C4b .5727(2) .11059(12) .15396(14) .0278(7) Uani ? ? 1.00000 ? ?
C8a .4823(2) .01289(12) .15837(14) .0288(7) Uani ? ? 1.00000 ? ?
C10a .2999(2) .17500(12) -.01412(15) .0316(7) Uani ? ? 1.00000 ? ?
H1 .084(3) .2316(15) -.1558(18) .043(5) Uiso ? ? 1.00000 ? ?
H2 .223(3) .3906(17) -.1983(19) .053(6) Uiso ? ? 1.00000 ? ?
H3 .525(2) .4204(16) -.0779(17) .045(5) Uiso ? ? 1.00000 ? ?
H5 .803(3) .1915(16) .2473(19) .053(6) Uiso ? ? 1.00000 ? ?
H6 .949(3) .0541(15) .3881(18) .048(5) Uiso ? ? 1.00000 ? ?
H7 .800(2) -.1151(16) .3780(18) .050(5) Uiso ? ? 1.00000 ? ?
H8 .506(2) -.1367(15) .2402(18) .041(5) Uiso ? ? 1.00000 ? ?
H9 .248(2) -.0656(16) .0863(18) .045(5) Uiso ? ? 1.00000 ? ?
H10 .092(3) .0680(16) -.0524(19) .053(6) Uiso ? ? 1.00000 ? ?
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
N .0414(8) .0293(7) .0454(8) -.0073(6) .0185(7) .0006(6)
O1 .0415(7) .0457(7) .0650(9) -.0015(6) .0261(6) -.0029(6)
O2 .0559(9) .0433(8) .0777(10) -.0171(6) .0194(7) -.0218(7)
C1 .0337(9) .0437(10) .0396(9) .0094(8) .0122(7) .0005(8)
C2 .0525(11) .0386(10) .0392(9) .0151(8) .0188(8) .0088(8)
C3 .0509(10) .0282(8) .0429(9) .0036(7) .0250(8) .0041(7)
C4 .0355(9) .0275(8) .0363(9) -.0009(6) .0169(7) -.0028(7)
C5 .0341(9) .0362(9) .0371(9) -.0065(7) .0108(7) .0026(7)
C6 .0343(9) .0514(11) .0370(9) .0010(8) .0090(7) .0061(8)
C7 .0474(10) .0380(9) .0362(9) .0109(8) .0179(8) .0074(8)
C8 .0462(10) .0262(8) .0384(9) -.0002(7) .0231(8) .0007(7)
C9 .0354(9) .0289(8) .0439(9) -.0083(7) .0195(7) -.0051(7)
C10 .0276(8) .0385(9) .0439(9) -.0041(7) .0142(7) -.0063(8)
C4a .0321(8) .0234(7) .0301(8) -.0007(6) .0146(6) -.0042(6)
C4b .0292(8) .0275(8) .0296(7) -.0008(6) .0137(6) -.0026(6)
C8a .0338(8) .0261(7) .0312(8) -.0015(6) .0170(6) -.0030(6)
C10a .0318(8) .0315(8) .0338(8) .0034(6) .0140(7) -.0028(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N O1 . . 1.226(2) y
N O2 . . 1.230(2) y
N C4 . . 1.488(2) y
C1 C2 . . 1.370(3) ?
C1 C10a . . 1.413(2) ?
C1 H1 . . .990(18) ?
C2 C3 . . 1.400(3) ?
C2 H2 . . .976(19) ?
C3 C4 . . 1.371(2) y
C3 H3 . . .95(2) ?
C4 C4a . . 1.420(2) y
C5 C6 . . 1.375(2) ?
C5 C4b . . 1.417(2) ?
C5 H5 . . .98(2) ?
C6 C7 . . 1.397(3) ?
C6 H6 . . 1.009(18) ?
C7 C8 . . 1.374(2) ?
C7 H7 . . .96(2) ?
C8 C8a . . 1.411(2) ?
C8 H8 . . .98(2) ?
C9 C10 . . 1.341(2) ?
C9 C8a . . 1.435(2) ?
C9 H9 . . .93(2) ?
C10 C10a . . 1.437(2) ?
C10 H10 . . .966(18) ?
C4a C4b . . 1.461(2) ?
C4a C10a . . 1.428(2) ?
C4b C8a . . 1.427(2) ?