#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200022.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_2200022
loop_
_publ_author_name
'Lynch, Daniel E.'
'McClenaghan, Ian'
_publ_section_title
;
8-(2-Phenylethylamino)quinoline
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o4
_journal_page_last               o5
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C17 H16 N2'
_chemical_formula_moiety         'C17 H16 N2'
_chemical_formula_sum            'C17 H16 N2'
_chemical_formula_weight         248.32
_chemical_melting_point          330.8(8)
_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                 110.7743(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1202(3)
_cell_length_b                   9.9645(3)
_cell_length_c                   13.8592(5)
_cell_measurement_temperature    150(2)
_cell_volume                     1306.73(7)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.262
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '330-331.5 K' was changed to
'330.8(8)' - 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               2200022
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_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 .02455(10) .19291(10) .07554(8) .0333(3) Uani d . 1 . . N
C2 -.03832(15) .26763(14) -.00655(10) .0402(4) Uani d . 1 . . C
H2 -.1150 .3226 -.0065 .050 Uiso calc R 1 . . H
C3 .00107(15) .27090(15) -.09371(11) .0434(4) Uani d . 1 . . C
H3 -.0484 .3262 -.1510 .054 Uiso calc R 1 . . H
C4 .11133(14) .19373(14) -.09507(10) .0395(4) Uani d . 1 . . C
H4 .1396 .1947 -.1535 .049 Uiso calc R 1 . . H
C5 .29936(15) .02972(13) -.00452(11) .0366(3) Uani d . 1 . . C
H5 .3344 .0291 -.0597 .046 Uiso calc R 1 . . H
C6 .36030(14) -.04891(14) .08017(11) .0388(4) Uani d . 1 . . C
H6 .4378 -.1045 .0830 .048 Uiso calc R 1 . . H
C7 .31163(13) -.04997(13) .16325(11) .0356(3) Uani d . 1 . . C
H7 .3552 -.1074 .2205 .045 Uiso calc R 1 . . H
C8 .20115(13) .03150(12) .16259(10) .0298(3) Uani d . 1 . . C
C9 .13443(12) .11497(12) .07400(10) .0287(3) Uani d . 1 . . C
C10 .18326(13) .11239(12) -.00945(9) .0313(3) Uani d . 1 . . C
N11 .15190(12) .03852(11) .24255(8) .0351(3) Uani d . 1 . . N
H11 .0637(17) .0787(14) .2254(11) .050(4) Uiso d . 1 . . H
C12 .20238(14) -.04938(14) .33069(10) .0362(3) Uani d . 1 . . C
H121 .3063 -.0411 .3630 .045 Uiso calc R 1 . . H
H122 .1800 -.1435 .3079 .045 Uiso calc R 1 . . H
C13 .13455(13) -.01480(15) .40963(10) .0379(3) Uani d . 1 . . C
H131 .1855 -.0632 .4746 .047 Uiso calc R 1 . . H
H132 .1461 .0825 .4245 .047 Uiso calc R 1 . . H
C14 -.02005(13) -.04922(12) .37568(9) .0297(3) Uani d . 1 . . C
C15 -.06201(14) -.17757(13) .39305(10) .0339(3) Uani d . 1 . . C
H15 .0076 -.2435 .4250 .042 Uiso calc R 1 . . H
C16 -.20329(14) -.20992(13) .36433(10) .0354(3) Uani d . 1 . . C
H16 -.2301 -.2973 .3777 .044 Uiso calc R 1 . . H
C17 -.30593(14) -.11632(13) .31635(10) .0349(3) Uani d . 1 . . C
H17 -.4031 -.1389 .2967 .044 Uiso calc R 1 . . H
C18 -.26632(14) .01069(13) .29701(10) .0336(3) Uani d . 1 . . C
H18 -.3363 .0752 .2628 .042 Uiso calc R 1 . . H
C19 -.12446(13) .04375(12) .32759(10) .0319(3) Uani d . 1 . . C
H19 -.0982 .1319 .3153 .040 Uiso calc R 1 . . H
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 .0295(6) .0370(6) .0349(6) .0009(5) .0132(5) -.0003(5)
C2 .0374(7) .0439(8) .0392(8) .0036(6) .0134(6) .0034(7)
C3 .0487(9) .0460(8) .0344(8) -.0007(7) .0132(7) .0068(6)
C4 .0484(8) .0421(8) .0334(8) -.0125(7) .0210(7) -.0039(6)
C5 .0383(7) .0393(7) .0413(8) -.0096(6) .0253(7) -.0109(6)
C6 .0294(7) .0446(8) .0480(9) -.0011(6) .0208(6) -.0098(6)
C7 .0296(7) .0416(8) .0372(8) .0015(6) .0136(6) -.0018(6)
C8 .0256(6) .0357(7) .0298(7) -.0037(5) .0119(5) -.0061(5)
C9 .0255(6) .0310(6) .0314(7) -.0065(5) .0125(5) -.0057(5)
C10 .0331(7) .0318(7) .0321(7) -.0116(5) .0155(6) -.0086(5)
N11 .0330(6) .0458(7) .0308(6) .0095(5) .0163(5) .0049(5)
C12 .0304(7) .0479(8) .0303(7) .0044(6) .0106(6) .0031(6)
C13 .0319(7) .0560(9) .0250(7) -.0022(6) .0090(6) -.0007(6)
C14 .0327(7) .0388(7) .0189(6) .0015(6) .0108(5) -.0020(5)
C15 .0413(8) .0333(7) .0266(7) .0068(6) .0114(6) .0026(5)
C16 .0462(8) .0306(7) .0295(7) -.0045(6) .0135(6) -.0006(5)
C17 .0332(7) .0420(7) .0299(7) -.0032(6) .0118(6) -.0030(6)
C18 .0352(7) .0366(7) .0301(7) .0070(6) .0129(6) .0016(6)
C19 .0399(7) .0299(6) .0283(7) .0000(5) .0152(6) .0013(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
N1 C2 . 1.3192(16) ?
N1 C9 . 1.3626(16) ?
C2 C3 . 1.400(2) ?
C2 H2 . .9500 ?
C3 C4 . 1.361(2) ?
C3 H3 . .9500 ?
C4 C10 . 1.4079(18) ?
C4 H4 . .9500 ?
C5 C6 . 1.363(2) ?
C5 C10 . 1.4166(19) ?
C5 H5 . .9500 ?
C6 C7 . 1.4038(19) ?
C6 H6 . .9500 ?
C7 C8 . 1.3791(17) ?
C7 H7 . .9500 ?
C8 N11 . 1.3686(17) ?
C8 C9 . 1.4378(18) ?
C9 C10 . 1.4099(17) ?
N11 C12 . 1.4413(16) ?
N11 H11 . .929(15) ?
C12 C13 . 1.5231(18) ?
C12 H121 . .9900 ?
C12 H122 . .9900 ?
C13 C14 . 1.5048(17) ?
C13 H131 . .9900 ?
C13 H132 . .9900 ?
C14 C19 . 1.3854(18) ?
C14 C15 . 1.3952(18) ?
C15 C16 . 1.3795(19) ?
C15 H15 . .9500 ?
C16 C17 . 1.3788(18) ?
C16 H16 . .9500 ?
C17 C18 . 1.3822(18) ?
C17 H17 . .9500 ?
C18 C19 . 1.3848(18) ?
C18 H18 . .9500 ?
C19 H19 . .9500 ?