#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/07/2200768.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_2200768
loop_
_publ_author_name
'Davies, John E.'
'Bond, Andrew D.'
_publ_section_title
;
Quinoline
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o947
_journal_page_last               o949
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C9 H7 N'
_chemical_formula_moiety         'C9 H7 N'
_chemical_formula_sum            'C9 H7 N'
_chemical_formula_weight         129.16
_chemical_melting_point          257.5(5)
_chemical_name_common            Quinoline
_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                 106.578(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.9226(5)
_cell_length_b                   10.8473(7)
_cell_length_c                   13.3665(7)
_cell_measurement_temperature    150(2)
_cell_volume                     1378.88(13)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.244
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '257-258' was changed to '257.5(5)' -
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               2200768
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
N1A .65225(13) .07533(12) .23904(9) .0452(3) Uani d . 1 . . N
C2A .54448(17) -.00110(16) .21851(13) .0549(4) Uani d . 1 . . C
H2A .531(2) -.0560(18) .1551(15) .071(4) Uiso d . 1 . . H
C3A .45114(17) -.01252(16) .27924(15) .0582(5) Uani d . 1 . . C
H3A .375(2) -.0737(17) .2596(13) .064(4) Uiso d . 1 . . H
C4A .47055(15) .05872(15) .36503(14) .0499(4) Uani d . 1 . . C
H4A .4112(18) .0555(15) .4118(12) .052(3) Uiso d . 1 . . H
C5A .61552(18) .21815(14) .48250(12) .0466(4) Uani d . 1 . . C
H5A .5547(17) .2137(15) .5255(13) .053(3) Uiso d . 1 . . H
C6A .7300(2) .29307(14) .50649(13) .0521(4) Uani d . 1 . . C
H6A .7558(19) .3422(17) .5694(14) .063(4) Uiso d . 1 . . H
C7A .81915(18) .29743(13) .44123(13) .0492(4) Uani d . 1 . . C
H7A .9067(19) .3531(17) .4611(13) .063(4) Uiso d . 1 . . H
C8A .79123(15) .22698(13) .35304(12) .0415(3) Uani d . 1 . . C
H8A .8508(18) .2290(15) .3062(13) .057(3) Uiso d . 1 . . H
C9A .67380(13) .14730(12) .32681(10) .0346(3) Uani d . 1 . . C
C10A .58453(14) .14235(12) .39252(10) .0373(3) Uani d . 1 . . C
N1B .89070(14) -.18868(13) .73237(9) .0483(3) Uani d . 1 . . N
C2B .93813(17) -.07581(17) .75730(12) .0531(4) Uani d . 1 . . C
H2B .974(2) -.0584(17) .8338(15) .071(4) Uiso d . 1 . . H
C3B .93974(15) .01761(15) .68472(12) .0473(4) Uani d . 1 . . C
H3B .9746(19) .0981(18) .7078(13) .064(4) Uiso d . 1 . . H
C4B .89030(14) -.00839(12) .58122(11) .0372(3) Uani d . 1 . . C
H4B .8869(17) .0548(15) .5285(12) .052(3) Uiso d . 1 . . H
C5B .78315(14) -.16227(13) .44397(10) .0380(3) Uani d . 1 . . C
H5B .7828(17) -.1016(15) .3884(12) .053(3) Uiso d . 1 . . H
C6B .72953(16) -.27704(14) .41768(12) .0471(4) Uani d . 1 . . C
H6B .6889(18) -.3002(16) .3406(14) .063(4) Uiso d . 1 . . H
C7B .72999(17) -.36330(14) .49616(14) .0511(4) Uani d . 1 . . C
H7B .6901(18) -.4468(18) .4770(13) .063(4) Uiso d . 1 . . H
C8B .78385(15) -.33428(13) .59868(13) .0456(4) Uani d . 1 . . C
H8B .7839(18) -.3935(16) .6560(13) .057(3) Uiso d . 1 . . H
C9B .83913(13) -.21504(12) .62842(10) .0343(3) Uani d . 1 . . C
C10B .83788(12) -.12738(11) .54945(9) .0305(3) Uani d . 1 . . C
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
N1A .0450(7) .0494(7) .0385(6) .0108(6) .0074(5) -.0014(5)
C2A .0465(9) .0527(9) .0531(9) .0092(8) -.0060(7) -.0065(7)
C3A .0347(8) .0469(9) .0820(13) .0006(7) -.0012(8) .0064(8)
C4A .0323(7) .0479(9) .0720(11) .0100(6) .0189(7) .0192(8)
C5A .0596(9) .0416(8) .0460(8) .0201(7) .0270(7) .0106(6)
C6A .0773(11) .0329(7) .0430(8) .0139(8) .0122(8) .0001(6)
C7A .0552(9) .0322(7) .0554(9) -.0023(7) .0079(7) .0048(6)
C8A .0404(8) .0386(7) .0483(8) .0040(6) .0169(6) .0096(6)
C9A .0339(7) .0338(7) .0369(7) .0090(5) .0115(5) .0065(5)
C10A .0360(7) .0347(7) .0435(7) .0127(5) .0154(6) .0118(6)
N1B .0489(7) .0591(8) .0378(6) .0067(6) .0137(5) .0083(6)
C2B .0507(9) .0698(11) .0361(8) .0105(8) .0078(6) -.0066(7)
C3B .0426(8) .0413(8) .0558(9) .0019(6) .0103(7) -.0126(7)
C4B .0339(7) .0319(7) .0470(8) .0036(5) .0138(6) .0031(6)
C5B .0392(7) .0401(7) .0365(7) .0032(6) .0137(6) .0036(6)
C6B .0476(8) .0463(8) .0462(9) .0012(7) .0117(7) -.0083(7)
C7B .0464(8) .0328(7) .0700(11) -.0008(7) .0098(7) -.0016(7)
C8B .0399(8) .0355(7) .0614(9) .0015(6) .0144(7) .0172(7)
C9B .0297(6) .0369(7) .0380(7) .0069(5) .0123(5) .0093(5)
C10B .0277(6) .0297(6) .0365(6) .0049(5) .0132(5) .0037(5)
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
N1A C2A . 1.319(2) no
N1A C9A . 1.3742(17) no
C2A C3A . 1.400(3) no
C2A H2A . 1.01(2) no
C3A C4A . 1.350(3) no
C3A H3A . .98(2) no
C4A C10A . 1.414(2) no
C4A H4A . .97(2) no
C5A C6A . 1.358(2) no
C5A C10A . 1.416(2) no
C5A H5A . .95(2) no
C6A C7A . 1.410(2) no
C6A H6A . .97(2) no
C7A C8A . 1.365(2) no
C7A H7A . 1.03(2) no
C8A C9A . 1.412(2) no
C8A H8A . .98(2) no
C9A C10A . 1.4152(18) no
N1B C2B . 1.320(2) no
N1B C9B . 1.3670(18) no
C2B C3B . 1.406(2) no
C2B H2B . 1.00(2) no
C3B C4B . 1.359(2) no
C3B H3B . .96(2) no
C4B C10B . 1.4109(18) no
C4B H4B . .98(2) no
C5B C6B . 1.360(2) no
C5B C10B . 1.4103(18) no
C5B H5B . .99(2) no
C6B C7B . 1.405(2) no
C6B H6B . 1.02(2) no
C7B C8B . 1.358(2) no
C7B H7B . .99(2) no
C8B C9B . 1.417(2) no
C8B H8B . 1.00(2) no
C9B C10B . 1.4181(17) no