#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/01/8100141.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_8100141
loop_
_publ_author_name
'Polamo, Mika'
'Talja, Markku'
_publ_section_title
;
Crystal structure of 2-(2,6-difluorophenylamino)pyridine, C₁₁H₈F₂N₂
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              317
_journal_page_last               318
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C11 H8 F2 N2'
_chemical_formula_sum            'C11 H8 F2 N2'
_chemical_formula_weight         206.19
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   14.922(2)
_cell_length_b                   8.605(9)
_cell_length_c                   15.308(9)
_cell_measurement_temperature    173(2)
_cell_volume                     1966(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.394
_cod_database_code               8100141
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.34247(12) 0.2259(2) 1.04067(12) 0.0450(6) Uani 1 8 c d . . .
N1 N 0.32462(15) 0.2571(3) 0.84976(16) 0.0247(6) Uani 1 8 c d . . .
F2 F 0.06322(11) 0.07434(19) 0.92324(12) 0.0423(6) Uani 1 8 c d . . .
C2 C 0.3093(2) 0.1035(3) 0.8548(2) 0.0226(8) Uani 1 8 c d . . .
C3 C 0.35192(19) -0.0030(3) 0.7988(2) 0.0278(8) Uani 1 8 c d . . .
H3 H 0.3409 -0.1089 0.8043 0.033 Uiso 1 8 c calc R . .
C4 C 0.4099(2) 0.0503(3) 0.7358(2) 0.0319(9) Uani 1 8 c d . . .
H4A H 0.4374 -0.0192 0.6977 0.038 Uiso 1 8 c calc R . .
C5 C 0.4274(2) 0.2094(3) 0.7293(2) 0.0312(9) Uani 1 8 c d . . .
H5 H 0.4668 0.2490 0.6878 0.037 Uiso 1 8 c calc R . .
C6 C 0.3834(2) 0.3047(3) 0.7875(2) 0.0299(8) Uani 1 8 c d . . .
H6 H 0.3949 0.4107 0.7839 0.036 Uiso 1 8 c calc R . .
N7 N 0.24837(18) 0.0519(3) 0.91660(18) 0.0274(7) Uani 1 8 c d . . .
H7 H 0.2257(18) -0.031(3) 0.9065(19) 0.030(10) Uiso 1 8 c d . . .
C8 C 0.2048(2) 0.1478(3) 0.9781(2) 0.0236(8) Uani 1 8 c d . . .
C9 C 0.2508(2) 0.2341(4) 1.0409(2) 0.0291(9) Uani 1 8 c d . . .
C10 C 0.2093(2) 0.3275(4) 1.1023(2) 0.0369(9) Uani 1 8 c d . . .
H10 H 0.2427 0.3847 1.1422 0.044 Uiso 1 8 c calc R . .
C11 C 0.1162(2) 0.3337(4) 1.1026(2) 0.0382(9) Uani 1 8 c d . . .
H11 H 0.0871 0.3952 1.1437 0.046 Uiso 1 8 c calc R . .
C12 C 0.0663(2) 0.2499(4) 1.0429(2) 0.0346(9) Uani 1 8 c d . . .
H12 H 0.0040 0.2548 1.0427 0.042 Uiso 1 8 c calc R . .
C13 C 0.1117(2) 0.1587(3) 0.9834(2) 0.0284(9) Uani 1 8 c d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C9 1.370(3) . ?
N1 C2 1.343(4) . ?
N1 C6 1.358(4) . ?
F2 C13 1.378(3) . ?
C2 N7 1.385(4) . ?
C2 C3 1.408(4) . ?
C3 C4 1.373(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.378(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
N7 C8 1.410(4) . ?
N7 H7 0.81(3) . ?
C8 C13 1.395(4) . ?
C8 C9 1.396(4) . ?
C9 C10 1.383(4) . ?
C10 C11 1.390(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(4) . ?
C12 H12 0.9300 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 13600592
