#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200702.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_2200702
loop_
_publ_author_name
'Bond, Andrew D.'
'Davies, John E.'
'Kirby, Anthony J.'
_publ_section_title
;
 2,6-Lutidine
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1242
_journal_page_last               o1244
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C7 H9 N'
_chemical_formula_moiety         'C7 H9 N'
_chemical_formula_sum            'C7 H9 N'
_chemical_formula_weight         107.15
_chemical_melting_point          267
_chemical_name_common            2,6-Lutidine
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.782(3)
_cell_length_b                   14.805(3)
_cell_length_c                   6.3170(10)
_cell_measurement_temperature    120(2)
_cell_volume                     1288.9(4)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.104
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200702
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
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 .0000 .5000 .0817(4) .0299(8) Uani d S 1 . . N
C2 .0155(2) .57658(18) .1892(3) .0325(8) Uani d . 1 . . C
C3 .0153(2) .5788(2) .4104(4) .0359(8) Uani d . 1 . . C
H3 .030(3) .637(2) .483(6) .050(11) Uiso d . 1 . . H
C4 .0000 .5000 .5226(7) .0385(11) Uani d S 1 . . C
H4 .0000 .5000 .665(8) .026(11) Uiso d S 1 . . H
C7 .0315(2) .66065(19) .0612(6) .0459(8) Uani d . 1 . . C
H7A .0658 .6453 -.0698 .078(7) Uiso calc R 1 . . H
H7B .0704 .7036 .1432 .078(7) Uiso calc R 1 . . H
H7C -.0313 .6880 .0265 .078(7) 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 .0301(14) .0398(18) .0198(19) -.0056(13) .000 .000
C2 .0310(17) .038(2) .0286(19) -.0029(11) -.0009(11) .0026(11)
C3 .0373(19) .042(2) .0280(15) .0042(11) -.0016(12) -.0053(12)
C4 .039(2) .053(3) .024(2) .0097(17) .000 .000
C7 .0536(16) .0422(16) .0420(18) -.0118(12) -.0056(17) .0076(16)
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 . 1.339(3) n
N1 C2 2_565 1.339(3) n
C2 C3 . 1.397(3) n
C2 C7 . 1.500(4) n
C3 C4 . 1.381(4) n
C3 H3 . 1.00(4) n
C4 C3 2_565 1.381(4) n
C4 H4 . .90(5) n
C7 H7A . .9800 n
C7 H7B . .9800 n
C7 H7C . .9800 n