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#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/11/2101149.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101149
loop_
_publ_author_name
'Heine, A.'
'Herbst-Irmer, R.'
'Stalke, D.'
'Kühnle, W.'
'Zachariasse, K. A.'
_publ_section_title
;
 Structure and crystal packing of 4-aminobenzonitriles and
 4-amino-3,5-dimethylbenzonitriles at various temperatures
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              363
_journal_page_last               373
_journal_paper_doi               10.1107/S0108768193008523
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C7 H6 N2'
_chemical_formula_weight         118.1
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.753(2)
_cell_length_b                   7.503(2)
_cell_length_c                   14.270(2)
_cell_volume                     616.0(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.08
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             248
_cod_data_source_file            se0122.cif
_cod_data_source_block           se0122a
_cod_original_cell_volume        616.0(2)
_cod_database_code               2101149
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1) .7474(3) .3765(2) .59250(10) .0300(10)
C(1) .6067(3) .4453(2) .52400(10) .0230(10)
C(2) .3881(3) .5165(2) .54730(10) .0240(10)
C(3) .2508(3) .5922(2) .48010(10) .0240(10)
C(4) .3246(4) .5985(2) .38660(10) .0250(10)
C(5) .5405(4) .5268(2) .36280(10) .0260(10)
C(6) .6789(4) .4505(2) .43000(10) .0260(10)
C(7) .1788(4) .6746(3) .31600(10) .0280(10)
N(2) .0606(4) .7347(2) .25940(10) .0380(10)
H(1A) .859(5) .300(3) .5746(17) .047(6)
H(1B) .673(5) .345(3) .6455(14) .047(6)
H(2) .3355(3) .5119(2) .61030(10) .028
H(3) .1042(3) .6409(2) .49690(10) .029
H(5) .5920(4) .5308(2) .29950(10) .032
H(6) .8246(4) .4007(2) .41290(10) .031
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(1) N(1) H(1A) 117(2)
H(1A) N(1) H(1B) 114(2)
N(1) C(1) C(2) 120.2(2)
C(3) C(2) C(1) 120.7(2)
C(1) C(2) H(2) 119.67(10)
C(2) C(3) H(3) 119.78(11)
C(5) C(4) C(3) 119.3(2)
C(3) C(4) C(7) 120.5(2)
C(6) C(5) H(5) 119.79(11)
C(5) C(6) C(1) 120.5(2)
C(1) C(6) H(6) 119.74(11)
C(1) N(1) H(1B) 115(2)
N(1) C(1) C(6) 121.1(2)
C(6) C(1) C(2) 118.6(2)
C(3) C(2) H(2) 119.67(11)
C(2) C(3) C(4) 120.4(2)
C(4) C(3) H(3) 119.78(11)
C(5) C(4) C(7) 120.2(2)
C(6) C(5) C(4) 120.4(2)
C(4) C(5) H(5) 119.79(11)
C(5) C(6) H(6) 119.74(11)
N(2) C(7) C(4) 179.5(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) C(1) 1.370(3)
N(1) H(1B) 0.90(2)
C(1) C(2) 1.406(3)
C(2) H(2) 0.95
C(3) H(3) 0.95
C(4) C(7) 1.431(3)
C(5) H(5) 0.95
C(7) N(2) 1.148(3)
N(1) H(1A) 0.90(2)
C(1) C(6) 1.404(2)
C(2) C(3) 1.365(2)
C(3) C(4) 1.401(3)
C(4) C(5) 1.395(3)
C(5) C(6) 1.372(3)
C(6) H(6) 0.95
