#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/72/2007246.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_2007246
loop_
_publ_author_name
'Jayanta Kumar Ray'
'Tapan Kumar Mahato'
'Kandasamy Chinnakali'
'Ibrahim Abdul Razak'
'Hoong-Kun Fun'
_publ_section_title
;
10-Chloro-6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-b]quinoline and
10-Methyl-6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-b]quinoline
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              641
_journal_page_last               643
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C18 H14 Cl N'
_chemical_formula_weight         279.75
_chemical_melting_point          383.15
_space_group_IT_number           14
_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                90.00
_cell_angle_beta                 100.160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.8730(10)
_cell_length_b                   12.9210(10)
_cell_length_c                   24.812(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2800.0(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.327
_refine_ls_R_factor_obs          .0433
_refine_ls_wR_factor_obs         .0871
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '110\%C' was changed to '383.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2007246
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Cl1 .0690(4) .0727(4) .0582(4) -.0094(4) .0044(3) .0126(3)
N1A .0413(10) .0413(10) .0530(11) -.0017(9) .0089(8) -.0072(9)
C1A .0375(11) .0495(13) .0495(12) .0030(11) .0061(10) .0051(11)
C2A .0406(13) .0388(13) .071(2) -.0033(12) .0122(12) .0016(12)
C3A .0415(12) .0390(13) .065(2) -.0049(11) .0075(11) -.0077(12)
C4A .0315(11) .0383(12) .0531(13) .0015(10) .0073(9) -.0058(10)
C5A .0348(11) .0402(12) .0552(13) .0033(10) .0118(10) -.0042(10)
C6A .0550(14) .0415(12) .0515(13) .0107(12) .0079(11) -.0090(11)
C7A .063(2) .059(2) .058(2) .0129(15) .0011(14) -.0228(14)
C8A .087(2) .080(2) .057(2) .028(2) -.005(2) -.023(2)
C9A .118(3) .087(2) .051(2) .040(2) .002(2) -.012(2)
C10A .112(3) .066(2) .067(2) .019(2) .032(2) .002(2)
C11A .073(2) .0526(14) .0571(15) .0148(14) .0193(13) -.0046(12)
C12A .068(2) .065(2) .085(2) .004(2) .041(2) .006(2)
C13A .058(2) .048(2) .079(2) -.0013(14) .0198(15) .0118(14)
C14A .0500(14) .0390(13) .0593(15) -.0011(12) .0094(12) -.0009(12)
C15A .0359(11) .0391(12) .0541(13) .0006(10) .0096(10) -.0027(10)
C16A .0379(12) .0408(13) .0562(14) -.0071(11) .0062(10) -.0114(11)
C17A .0333(11) .0368(12) .0509(12) .0002(10) .0041(9) -.0036(10)
C18A .0394(12) .0425(13) .0554(14) -.0027(11) .0028(11) -.0070(12)
Cl2 .1224(7) .1166(6) .0654(4) -.0108(6) -.0031(4) -.0327(5)
N1B .0380(9) .0384(10) .0472(10) .0021(8) .0068(8) .0056(8)
C1B .070(2) .058(2) .0502(14) .0103(15) -.0043(13) -.0091(12)
C2B .069(2) .067(2) .0467(15) .0145(15) .0150(14) .0047(13)
C3B .0492(14) .058(2) .0494(14) .0079(13) .0077(12) .0112(12)
C4B .0397(11) .0393(12) .0482(12) .0085(11) .0063(10) .0082(10)
C5B .0362(11) .0333(11) .0482(12) .0060(9) .0100(10) .0071(9)
C6B .0356(11) .0392(12) .0495(13) -.0008(10) .0111(10) .0009(10)
C7B .0505(14) .0465(14) .064(2) -.0062(12) .0122(12) .0062(13)
C8B .065(2) .051(2) .079(2) -.0199(14) .0138(14) -.0104(14)
C9B .065(2) .070(2) .059(2) -.017(2) .0029(13) -.0143(15)
C10B .0523(14) .060(2) .0503(14) -.0049(13) .0050(12) -.0022(13)
C11B .0381(11) .0423(12) .0469(12) -.0016(10) .0096(10) -.0012(10)
C12B .0531(14) .0433(13) .0489(13) .0033(12) .0061(12) .0044(11)
C13B .058(2) .0459(14) .0512(14) -.0064(13) .0199(12) .0014(12)
C14B .0407(13) .052(2) .0588(14) -.0035(12) .0157(11) .0008(12)
C15B .0348(11) .0392(12) .0485(12) .0026(10) .0091(10) .0041(10)
C16B .0364(12) .0431(13) .0614(15) .0001(11) .0077(11) .0071(11)
C17B .0423(12) .0396(12) .0471(12) .0076(11) .0006(10) .0048(10)
C18B .0514(15) .0531(15) .059(2) .0045(13) -.0011(13) .0012(12)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Cl1 .70977(7) .22800(5) .19957(2) .0674(2) Uani d . 1 . Cl
N1A .6035(2) .32239(13) -.03570(7) .0451(4) Uani d . 1 . N
C1A .6851(2) .2575(2) .13044(8) .0457(5) Uani d . 1 . C
C2A .6168(3) .1837(2) .09234(10) .0497(6) Uani d . 1 . C
C3A .5959(3) .2048(2) .03812(10) .0488(6) Uani d . 1 . C
C4A .6368(2) .30191(15) .01906(9) .0410(5) Uani d . 1 . C
C5A .6349(2) .4160(2) -.05276(8) .0429(5) Uani d . 1 . C
C6A .5828(3) .4386(2) -.11170(9) .0495(6) Uani d . 1 . C
C7A .4379(3) .4064(2) -.13696(11) .0610(7) Uani d . 1 . C
C8A .3795(4) .4356(3) -.19017(12) .0767(9) Uani d . 1 . C
C9A .4659(5) .4951(3) -.21872(13) .0866(11) Uani d . 1 . C
C10A .6114(5) .5240(2) -.19490(12) .0794(9) Uani d . 1 . C
C11A .6745(3) .4961(2) -.14158(10) .0599(6) Uani d . 1 . C
C12A .8368(3) .5222(2) -.11625(12) .0696(7) Uani d . 1 . C
C13A .8497(3) .6086(2) -.07337(12) .0608(7) Uani d . 1 . C
C14A .7247(3) .6026(2) -.03819(10) .0495(6) Uani d . 1 . C
C15A .7022(2) .4961(2) -.01674(9) .0428(5) Uani d . 1 . C
C16A .7387(2) .4736(2) .03744(9) .0452(5) Uani d . 1 . C
C17A .7055(2) .3758(2) .05795(8) .0407(5) Uani d . 1 . C
C18A .7304(2) .3512(2) .11415(9) .0464(5) Uani d . 1 . C
Cl2 .47931(11) .25967(7) -.66155(3) .1039(3) Uani d . 1 . Cl
N1B .7962(2) .46135(12) -.46067(7) .0413(4) Uani d . 1 . N
C1B .5687(3) .3203(2) -.60139(9) .0611(7) Uani d . 1 . C
C2B .7073(3) .3706(2) -.60132(10) .0605(7) Uani d . 1 . C
C3B .7796(3) .4184(2) -.55495(9) .0522(6) Uani d . 1 . C
C4B .7160(2) .4161(2) -.50660(8) .0426(5) Uani d . 1 . C
C5B .7387(2) .45474(15) -.41500(8) .0389(5) Uani d . 1 . C
C6B .8306(2) .4992(2) -.36463(8) .0410(5) Uani d . 1 . C
C7B .8911(3) .5986(2) -.36455(11) .0534(6) Uani d . 1 . C
C8B .9723(3) .6410(2) -.31703(11) .0646(7) Uani d . 1 . C
C9B .9967(3) .5840(2) -.26952(11) .0657(7) Uani d . 1 . C
C10B .9408(3) .4848(2) -.26977(9) .0547(6) Uani d . 1 . C
C11B .8565(2) .4412(2) -.31598(8) .0422(5) Uani d . 1 . C
C12B .7957(3) .3323(2) -.31529(10) .0488(6) Uani d . 1 . C
C13B .6220(3) .3289(2) -.31778(10) .0505(6) Uani d . 1 . C
C14B .5371(3) .4063(2) -.35863(9) .0497(6) Uani d . 1 . C
C15B .5946(2) .4076(2) -.41213(8) .0406(5) Uani d . 1 . C
C16B .5150(3) .3647(2) -.45852(9) .0470(5) Uani d . 1 . C
C17B .5745(2) .3648(2) -.50731(8) .0439(5) Uani d . 1 . C
C18B .5010(3) .3171(2) -.55619(10) .0560(6) Uani d . 1 . C
H2A .590(3) .1210(18) .1064(9) .061(7) Uiso d . 1 . H
H3A .550(2) .1549(16) .0087(8) .058(6) Uiso d . 1 . H
H8A .274(3) .406(2) -.2077(11) .099(10) Uiso d . 1 . H
H7A .380(3) .3662(18) -.1147(10) .074(9) Uiso d . 1 . H
H9A .425(3) .520(2) -.2526(11) .096(10) Uiso d . 1 . H
H10A .675(3) .564(2) -.2131(10) .077(9) Uiso d . 1 . H
H12A .887(3) .4524(18) -.0953(9) .073(7) Uiso d . 1 . H
H12B .895(3) .5473(19) -.1471(10) .081(8) Uiso d . 1 . H
H13A .846(3) .6749(18) -.0907(8) .061(7) Uiso d . 1 . H
H13B .954(3) .6040(19) -.0473(9) .077(8) Uiso d . 1 . H
H14A .631(3) .6255(18) -.0601(9) .073(8) Uiso d . 1 . H
H14B .746(2) .6536(15) -.0061(8) .051(6) Uiso d . 1 . H
H16A .786(2) .5228(14) .0612(7) .032(5) Uiso d . 1 . H
H16B .422(3) .3312(17) -.4561(8) .063(7) Uiso d . 1 . H
H18A .774(2) .4008(16) .1409(8) .052(6) Uiso d . 1 . H
H18B .404(3) .2827(17) -.5574(8) .058(7) Uiso d . 1 . H
H2B .753(3) .3729(17) -.6316(9) .066(7) Uiso d . 1 . H
H3B .873(3) .4516(18) -.5541(9) .065(8) Uiso d . 1 . H
H7B .873(2) .6364(15) -.3969(8) .046(6) Uiso d . 1 . H
H8B 1.007(3) .7111(18) -.3188(9) .067(7) Uiso d . 1 . H
H9B 1.053(3) .6134(18) -.2349(9) .073(7) Uiso d . 1 . H
H10B .964(3) .4448(18) -.2356(9) .073(8) Uiso d . 1 . H
H12C .848(3) .2986(17) -.2812(9) .066(7) Uiso d . 1 . H
H12D .824(2) .2917(14) -.3470(8) .039(5) Uiso d . 1 . H
H13C .587(2) .2558(18) -.3271(8) .059(7) Uiso d . 1 . H
H13D .596(2) .3414(16) -.2813(9) .058(6) Uiso d . 1 . H
H14C .426(3) .3887(17) -.3658(9) .069(7) Uiso d . 1 . H
H14D .552(2) .4757(16) -.3439(8) .049(6) Uiso d . 1 . H
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
Cl1 C1A . 1.733(2) ?
N1A C5A . 1.328(3) ?
N1A C4A . 1.364(3) ?
C1A C18A . 1.360(3) ?
C1A C2A . 1.403(3) ?
C2A C3A . 1.353(3) ?
C3A C4A . 1.411(3) ?
C4A C17A . 1.416(3) ?
C5A C15A . 1.427(3) ?
C5A C6A . 1.483(3) ?
C6A C7A . 1.391(3) ?
C6A C11A . 1.405(3) ?
C7A C8A . 1.383(4) ?
C8A C9A . 1.369(4) ?
C9A C10A . 1.373(4) ?
C10A C11A . 1.390(4) ?
C11A C12A . 1.504(4) ?
C12A C13A . 1.532(4) ?
C13A C14A . 1.530(3) ?
C14A C15A . 1.502(3) ?
C15A C16A . 1.357(3) ?
C16A C17A . 1.413(3) ?
C17A C18A . 1.409(3) ?
Cl2 C1B . 1.747(2) ?
N1B C5B . 1.325(2) ?
N1B C4B . 1.364(2) ?
C1B C18B . 1.363(3) ?
C1B C2B . 1.390(3) ?
C2B C3B . 1.363(3) ?
C3B C4B . 1.413(3) ?
C4B C17B . 1.417(3) ?
C5B C15B . 1.429(3) ?
C5B C6B . 1.482(3) ?
C6B C7B . 1.391(3) ?
C6B C11B . 1.405(3) ?
C7B C8B . 1.382(3) ?
C8B C9B . 1.375(3) ?
C9B C10B . 1.373(3) ?
C10B C11B . 1.375(3) ?
C11B C12B . 1.507(3) ?
C12B C13B . 1.532(3) ?
C13B C14B . 1.525(3) ?
C14B C15B . 1.504(3) ?
C15B C16B . 1.358(3) ?
C16B C17B . 1.404(3) ?
C17B C18B . 1.413(3) ?