#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/05/2010590.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_2010590
loop_
_publ_author_name
'Jene, Paul G.'
'Ibers, James A.'
_publ_section_title
;
Model porphyrin precursors: 1,2,4,5-tetrakis(cyanomethyl)benzene,
methyl 3,4,5-triacetoxybenzoate and 2-(N-phthalimidomethyl)benzoic acid
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              246
_journal_page_last               249
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C14 H10 N4'
_chemical_formula_weight         234.26
_chemical_melting_point          485
_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                 108.510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8180(10)
_cell_length_b                   8.3770(10)
_cell_length_c                   8.1740(10)
_cell_measurement_temperature    153(2)
_cell_volume                     572.48(15)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.359
_[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               2010590
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
C1 .56432(18) .57605(17) .15967(18) .0195(4) Uani d . 1 . . C
C2 .66345(19) .48312(17) .09439(19) .0197(4) Uani d . 1 . . C
C3 .59668(19) .40878(17) -.06516(18) .0208(4) Uani d . 1 . . C
H3A .6634 .3458 -.1106 .025 Uiso calc R 1 . . H
C4 .62724(19) .66513(19) .32959(18) .0243(4) Uani d . 1 . . C
H4A .7178 .7335 .3263 .029 Uiso calc R 1 . . H
H4B .5419 .7359 .3426 .029 Uiso calc R 1 . . H
C5 .6807(2) .5601(2) .4801(2) .0270(4) Uani d . 1 . . C
C6 .84030(19) .46508(19) .19484(19) .0250(4) Uani d . 1 . . C
H6A .8896 .5724 .2161 .030 Uiso calc R 1 . . H
H6B .8510 .4164 .3083 .030 Uiso calc R 1 . . H
C7 .92794(19) .36768(19) .1071(2) .0238(4) Uani d . 1 . . C
N1 .72273(19) .47705(19) .59774(19) .0400(4) Uani d . 1 . . N
N2 .99652(16) .29143(17) .03792(17) .0316(4) Uani d . 1 . . N
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
C1 .0212(9) .0198(8) .0178(8) -.0002(7) .0066(7) .0019(6)
C2 .0180(9) .0222(8) .0194(7) -.0002(6) .0065(7) .0034(6)
C3 .0240(9) .0205(8) .0206(8) .0016(7) .0108(7) .0014(6)
C4 .0229(9) .0271(9) .0222(8) .0003(7) .0059(7) -.0029(7)
C5 .0242(10) .0367(10) .0208(8) -.0023(8) .0081(7) -.0077(8)
C6 .0201(9) .0308(9) .0230(8) .0011(7) .0053(7) -.0003(7)
C7 .0179(8) .0259(8) .0242(8) -.0003(7) .0019(7) .0023(7)
N1 .0423(11) .0531(10) .0251(8) .0058(8) .0117(7) .0028(7)
N2 .0237(8) .0351(8) .0336(8) .0033(7) .0058(7) -.0015(7)
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
C1 C3 3_665 1.390(2) ?
C1 C2 . 1.397(2) yes
C2 C3 . 1.396(2) yes
C3 C1 3_665 1.390(2) yes
C1 C4 . 1.518(2) yes
C2 C6 . 1.522(2) yes
C4 C5 . 1.464(2) yes
C6 C7 . 1.459(2) yes
C5 N1 . 1.149(2) yes
C7 N2 . 1.1447(19) yes