#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200882.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_2200882
loop_
_publ_author_name
'A. Subbiah Pandi'
'D. Velmurugan'
'S. Shanmuga Sundara Raj'
'Hoong-Kun Fun'
'V. Raghukumar'
_publ_section_title
;
A monoclinic polymorph of
3-Amino-4'-(N,N-diethylamino)-5-methylbiphenyl-2,4-dicarbonitrile
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o222
_journal_page_last               o223
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C19 H20 N4'
_chemical_formula_sum            'C19 H20 N4'
_chemical_formula_weight         304.39
_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                 90.367(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2925(4)
_cell_length_b                   10.8655(3)
_cell_length_c                   16.7229(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1688.44(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.197
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200882
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
N1 1.2550(3) .1435(2) -.04938(17) .0627(10) Uani d . 1 . . N
H1A 1.3355 .1044 -.0492 .075 Uiso calc R 1 . . H
H1B 1.2323 .1895 -.0894 .075 Uiso calc R 1 . . H
N2 .9802(4) .3249(3) -.1129(2) .0769(11) Uani d . 1 . . N
N3 1.4420(4) -.0533(3) .0832(2) .0753(11) Uani d . 1 . . N
N4 .4297(3) .4792(3) .10641(17) .0527(8) Uani d . 1 . . N
C1' .8075(3) .2666(3) .08398(19) .0429(9) Uani d . 1 . . C
C2' .8091(4) .3932(3) .07514(19) .0491(9) Uani d . 1 . . C
H2' .8953 .4320 .0629 .059 Uiso calc R 1 . . H
C3' .6867(4) .4634(3) .08397(19) .0493(10) Uani d . 1 . . C
H3' .6927 .5485 .0788 .059 Uiso calc R 1 . . H
C4' .5531(3) .4092(3) .10059(19) .0432(9) Uani d . 1 . . C
C5' .5515(3) .2820(3) .1093(2) .0485(9) Uani d . 1 . . C
H5' .4652 .2423 .1203 .058 Uiso calc R 1 . . H
C6' .6752(3) .2137(3) .10183(19) .0487(9) Uani d . 1 . . C
H6' .6702 .1289 .1090 .058 Uiso calc R 1 . . H
C1 .9396(3) .1910(3) .0799(2) .0422(9) Uani d . 1 . . C
C2 1.0330(3) .1983(3) .0147(2) .0417(9) Uani d . 1 . . C
C3 1.1640(4) .1325(3) .0133(2) .0441(9) Uani d . 1 . . C
C4 1.1961(3) .0586(3) .0799(2) .0460(9) Uani d . 1 . . C
C5 1.1036(4) .0476(3) .1446(2) .0482(9) Uani d . 1 . . C
C6 .9761(4) .1141(3) .1434(2) .0527(10) Uani d . 1 . . C
H6 .9132 .1070 .1862 .063 Uiso calc R 1 . . H
C7 .9996(3) .2700(3) -.0548(2) .0519(10) Uani d . 1 . . C
C8 1.3319(4) -.0049(3) .0824(2) .0535(10) Uani d . 1 . . C
C9 1.1408(4) -.0327(3) .2149(2) .0688(12) Uani d . 1 . . C
H9A 1.0646 -.0291 .2534 .103 Uiso calc R 1 . . H
H9B 1.2287 -.0042 .2391 .103 Uiso calc R 1 . . H
H9C 1.1529 -.1161 .1972 .103 Uiso calc R 1 . . H
C10 .2906(4) .4206(3) .1182(3) .0723(12) Uani d . 1 . . C
H10A .2878 .3455 .0869 .087 Uiso calc R 1 . . H
H10B .2164 .4748 .0973 .087 Uiso calc R 1 . . H
C11 .2543(5) .3893(5) .2031(3) .1119(18) Uani d . 1 . . C
H11A .3252 .3335 .2242 .168 Uiso calc R 1 . . H
H11B .1612 .3512 .2048 .168 Uiso calc R 1 . . H
H11C .2535 .4631 .2347 .168 Uiso calc R 1 . . H
C12 .4342(4) .6127(3) .1089(2) .0602(11) Uani d . 1 . . C
H12A .3396 .6443 .0952 .072 Uiso calc R 1 . . H
H12B .5008 .6416 .0687 .072 Uiso calc R 1 . . H
C13 .4785(6) .6639(4) .1883(2) .1050(18) Uani d . 1 . . C
H13A .4118 .6376 .2284 .157 Uiso calc R 1 . . H
H13B .4791 .7522 .1857 .157 Uiso calc R 1 . . H
H13C .5732 .6349 .2018 .157 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 .0456(19) .072(2) .070(2) .0191(16) .0188(17) .0173(16)
N2 .075(3) .082(3) .074(3) .022(2) .003(2) .018(2)
N3 .051(2) .077(3) .099(3) .0224(19) .013(2) .0235(19)
N4 .0386(18) .0498(19) .070(2) .0088(16) .0001(15) -.0035(15)
C1' .035(2) .047(2) .047(2) .0033(18) .0029(16) -.0006(17)
C2' .040(2) .056(2) .052(2) .0020(19) .0009(18) -.0031(18)
C3' .046(2) .045(2) .057(2) .0056(19) -.0013(19) -.0023(17)
C4' .036(2) .052(2) .042(2) .0089(18) -.0029(16) -.0037(17)
C5' .032(2) .052(2) .061(2) .0042(18) .0053(17) .0035(18)
C6' .044(2) .042(2) .060(2) .0067(19) .0037(19) .0017(17)
C1 .0278(18) .048(2) .051(2) .0044(17) .0021(17) -.0053(17)
C2 .0330(19) .041(2) .051(2) .0076(16) -.0019(17) .0019(17)
C3 .040(2) .042(2) .051(2) -.0004(17) .0045(18) -.0036(18)
C4 .0307(19) .045(2) .063(2) .0093(17) .0026(18) -.0036(18)
C5 .036(2) .053(2) .056(2) .0053(18) -.0013(18) -.0008(19)
C6 .038(2) .064(2) .055(2) .0067(19) .0065(18) .008(2)
C7 .033(2) .057(2) .066(3) .0119(19) .011(2) .001(2)
C8 .048(2) .049(2) .063(3) .002(2) .008(2) .0069(18)
C9 .053(3) .088(3) .065(3) .015(2) -.001(2) .022(2)
C10 .043(2) .068(3) .105(4) .016(2) .000(2) .001(2)
C11 .084(4) .117(4) .135(5) .006(3) .053(3) .007(3)
C12 .058(3) .054(2) .068(3) .015(2) -.012(2) -.005(2)
C13 .167(5) .071(3) .076(4) .004(3) -.015(3) -.022(3)
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 C3 . 1.356(4) ?
N1 H1A . .86 ?
N1 H1B . .86 ?
N2 C7 . 1.153(4) ?
N3 C8 . 1.150(4) ?
N4 C4' . 1.380(4) ?
N4 C12 . 1.451(4) ?
N4 C10 . 1.456(4) ?
C1' C2' . 1.383(4) ?
C1' C6' . 1.392(4) ?
C1' C1 . 1.479(4) ?
C2' C3' . 1.379(4) ?
C2' H2' . .93 ?
C3' C4' . 1.403(4) ?
C3' H3' . .93 ?
C4' C5' . 1.390(4) ?
C5' C6' . 1.374(4) ?
C5' H5' . .93 ?
C6' H6' . .93 ?
C1 C6 . 1.391(4) ?
C1 C2 . 1.400(4) ?
C2 C3 . 1.411(4) ?
C2 C7 . 1.432(5) ?
C3 C4 . 1.404(4) ?
C4 C5 . 1.390(4) ?
C4 C8 . 1.439(5) ?
C5 C6 . 1.388(4) ?
C5 C9 . 1.503(5) ?
C6 H6 . .93 ?
C9 H9A . .96 ?
C9 H9B . .96 ?
C9 H9C . .96 ?
C10 C11 . 1.500(5) ?
C10 H10A . .97 ?
C10 H10B . .97 ?
C11 H11A . .96 ?
C11 H11B . .96 ?
C11 H11C . .96 ?
C12 C13 . 1.496(5) ?
C12 H12A . .97 ?
C12 H12B . .97 ?
C13 H13A . .96 ?
C13 H13B . .96 ?
C13 H13C . .96 ?