#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200081.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_2200081
loop_
_publ_author_name
'Lynch, Daniel E.'
'McClenaghan, Ian'
_publ_section_title
;
2-Chloro-4-methylquinoline
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o54
_journal_page_last               o55
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C10 H8 Cl N'
_chemical_formula_sum            'C10 H8 Cl N'
_chemical_formula_weight         177.62
_chemical_melting_point          330.0(10)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.721(3)
_cell_length_b                   7.8961(16)
_cell_length_c                   16.617(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1669.1(6)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.414
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '329-331 K' was changed to
'330.0(10)' - 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               2200081
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
N1 .65826(10) -.06443(14) .49091(8) .0262(3) Uani d . 1 . . N
C2 .75263(12) -.04143(18) .46408(11) .0263(4) Uani d . 1 . . C
Cl2 .76408(4) .05756(5) .37023(2) .03468(19) Uani d . 1 . . Cl
C3 .84655(13) -.08847(18) .50317(10) .0270(4) Uani d . 1 . . C
H3 .9128 -.0657 .4791 .034 Uiso calc R 1 . . H
C4 .84099(12) -.16720(17) .57612(9) .0255(4) Uani d . 1 . . C
C41 .93894(13) -.2178(2) .62011(10) .0327(4) Uani d . 1 . . C
H41 .9995 -.2074 .5840 .041 Uiso calc R 1 . . H
H42 .9325 -.3354 .6383 .041 Uiso calc R 1 . . H
H43 .9488 -.1436 .6668 .041 Uiso calc R 1 . . H
C5 .72124(13) -.27871(19) .68369(10) .0291(4) Uani d . 1 . . C
H5 .7796 -.3161 .7146 .036 Uiso calc R 1 . . H
C6 .62223(13) -.30384(19) .71223(10) .0328(4) Uani d . 1 . . C
H6 .6122 -.3583 .7626 .041 Uiso calc R 1 . . H
C7 .53455(13) -.24940(19) .66735(10) .0328(4) Uani d . 1 . . C
H7 .4657 -.2675 .6877 .041 Uiso calc R 1 . . H
C8 .54789(12) -.17088(17) .59497(11) .0293(4) Uani d . 1 . . C
H8 .4884 -.1343 .5651 .037 Uiso calc R 1 . . H
C9 .65001(12) -.14378(17) .56429(9) .0250(4) Uani d . 1 . . C
C10 .73904(11) -.19804(17) .60897(11) .0246(4) 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
N1 .0247(8) .0258(7) .0280(7) .0007(5) -.0037(6) -.0021(5)
C2 .0310(10) .0222(8) .0258(9) -.0001(5) -.0023(7) -.0035(6)
Cl2 .0395(3) .0365(3) .0280(3) -.00297(16) -.00131(17) .00304(15)
C3 .0223(9) .0276(7) .0310(8) -.0019(6) -.0008(7) -.0047(6)
C4 .0222(8) .0239(7) .0305(9) .0012(6) -.0038(7) -.0076(6)
C41 .0264(9) .0344(8) .0373(10) .0022(7) -.0072(7) -.0016(7)
C5 .0306(9) .0286(8) .0281(9) .0013(6) -.0046(7) -.0022(6)
C6 .0366(10) .0338(9) .0279(9) -.0007(7) .0007(8) -.0008(7)
C7 .0273(9) .0377(9) .0335(10) -.0023(7) .0037(7) -.0019(7)
C8 .0228(9) .0299(8) .0351(9) .0022(6) -.0032(7) -.0039(6)
C9 .0247(9) .0232(7) .0272(8) .0002(6) -.0021(7) -.0046(6)
C10 .0260(9) .0200(8) .0280(8) .0009(6) -.0050(6) -.0064(6)
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
N1 C2 . 1.293(2) ?
N1 C9 . 1.375(2) ?
C2 C3 . 1.410(2) ?
C2 Cl2 . 1.7504(18) ?
C3 C4 . 1.364(2) ?
C3 H3 . .95 ?
C4 C10 . 1.428(2) ?
C4 C41 . 1.499(2) ?
C41 H41 . .98 ?
C41 H42 . .98 ?
C41 H43 . .98 ?
C5 C6 . 1.360(2) ?
C5 C10 . 1.414(2) ?
C5 H5 . .95 ?
C6 C7 . 1.409(2) ?
C6 H6 . .95 ?
C7 C8 . 1.364(2) ?
C7 H7 . .95 ?
C8 C9 . 1.412(2) ?
C8 H8 . .95 ?
C9 C10 . 1.420(2) ?