#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012809.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_2012809
loop_
_publ_author_name
'Fernandes, Manuel A.'
'Layh, Marcus'
'Omondi, Bernard'
_publ_section_title
;
2,4,6-Trimethylphenyl isocyanide
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o384
_journal_page_last               o385
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C10 H11 N'
_chemical_formula_sum            'C10 H11 N'
_chemical_formula_weight         145.20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7210(19)
_cell_length_b                   6.8582(8)
_cell_length_c                   8.2338(10)
_cell_measurement_temperature    173(2)
_cell_volume                     887.75(18)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.086
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012809
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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 -0.02540(12) 0.2500 0.7232(2) 0.0465(6) Uani d S 1 . . N
C1 0.03802(13) 0.2500 0.8437(2) 0.0324(5) Uani d S 1 . . C
C2 0.01361(13) 0.2500 1.0064(3) 0.0325(6) Uani d S 1 . . C
C3 0.07817(14) 0.2500 1.1210(2) 0.0338(6) Uani d S 1 . . C
H3 0.0635 0.2500 1.2329 0.041 Uiso calc SR 1 . . H
C4 0.16342(13) 0.2500 1.0779(2) 0.0299(5) Uani d S 1 . . C
C5 0.18442(12) 0.2500 0.9139(2) 0.0291(5) Uani d S 1 . . C
H1 0.2427 0.2500 0.8836 0.035 Uiso calc SR 1 . . H
C6 0.12322(13) 0.2500 0.7936(2) 0.0296(5) Uani d S 1 . . C
C7 -0.07669(18) 0.2500 0.6223(4) 0.0736(9) Uani d S 1 . . C
C8 -0.07834(13) 0.2500 1.0562(3) 0.0486(7) Uani d S 1 . . C
H8A -0.1025 0.1200 1.0386 0.073 Uiso calc PR 0.50 . . H
H8B -0.1096 0.3456 0.9909 0.073 Uiso calc PR 0.50 . . H
H8C -0.0829 0.2844 1.1714 0.073 Uiso calc PR 0.50 . . H
C9 0.23236(15) 0.2500 1.2053(3) 0.0481(7) Uani d S 1 . . C
H9A 0.2869 0.2163 1.1549 0.072 Uiso calc PR 0.50 . . H
H9B 0.2186 0.1539 1.2894 0.072 Uiso calc PR 0.50 . . H
H9C 0.2364 0.3798 1.2545 0.072 Uiso calc PR 0.50 . . H
C10 0.14662(15) 0.2500 0.6159(2) 0.0466(7) Uani d S 1 . . C
H10A 0.1295 0.3741 0.5668 0.070 Uiso calc PR 0.50 . . H
H10B 0.1173 0.1425 0.5609 0.070 Uiso calc PR 0.50 . . H
H10C 0.2083 0.2334 0.6046 0.070 Uiso calc PR 0.50 . . 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 0.0354(12) 0.0413(13) 0.0627(14) 0.000 -0.0165(11) 0.000
C1 0.0250(12) 0.0272(12) 0.0451(14) 0.000 -0.0097(11) 0.000
C2 0.0268(13) 0.0222(13) 0.0485(14) 0.000 0.0101(11) 0.000
C3 0.0379(14) 0.0297(12) 0.0338(13) 0.000 0.0099(11) 0.000
C4 0.0319(13) 0.0266(13) 0.0311(12) 0.000 0.0006(11) 0.000
C5 0.0230(12) 0.0306(12) 0.0338(12) 0.000 0.0023(10) 0.000
C6 0.0297(13) 0.0279(13) 0.0312(13) 0.000 0.0000(10) 0.000
C7 0.0538(17) 0.073(2) 0.094(2) 0.000 -0.0323(18) 0.000
C8 0.0293(13) 0.0336(14) 0.083(2) 0.000 0.0164(13) 0.000
C9 0.0477(16) 0.0575(17) 0.0391(14) 0.000 -0.0100(12) 0.000
C10 0.0518(16) 0.0580(18) 0.0301(14) 0.000 0.0002(11) 0.000
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 C7 . 1.158(3) yes
N1 C1 . 1.407(3) yes
C1 C2 . 1.394(3) yes
C1 C6 . 1.402(3) yes
C2 C3 . 1.386(3) yes
C2 C8 . 1.502(3) yes
C3 C4 . 1.386(3) yes
C3 H3 . 0.9500 ?
C4 C5 . 1.390(3) yes
C4 C9 . 1.509(3) yes
C5 C6 . 1.381(3) yes
C5 H1 . 0.9500 ?
C6 C10 . 1.508(3) ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?