#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202402.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_2202402
loop_
_publ_author_name
'L\"u, Xingqiang'
'Zhang, Li'
'Chen, Chunlong'
'Su, Chengyong'
'Kang, Beisheng'
'Ng, Seik Weng'
_publ_section_title
;
N,N'-Bis(2-pyridylmethyl)pyromellitic diimide
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1891
_journal_page_last               o1893
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C22 H14 N4 O4'
_chemical_formula_moiety         'C22 H14 N4 O4'
_chemical_formula_sum            'C22 H14 N4 O4'
_chemical_formula_weight         398.37
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7490(10)
_cell_length_b                   7.498(2)
_cell_length_c                   21.028(3)
_cell_measurement_temperature    298(2)
_cell_volume                     1852.3(5)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.428
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2202402
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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
O1 0.4931(2) 0.6375(3) 0.50000(10) 0.0678(6) Uani d . 1 . . O
O2 0.0994(2) 0.3349(3) 0.64880(10) 0.0651(6) Uani d . 1 . . O
O3 0.2338(2) -0.2267(3) 0.61440(10) 0.0664(6) Uani d . 1 . . O
O4 0.6336(2) 0.0769(3) 0.47170(10) 0.0583(5) Uani d . 1 . . O
N1 0.5885(2) 0.3759(3) 0.48000(10) 0.0461(5) Uani d . 1 . . N
N2 0.1429(2) 0.0358(3) 0.63920(10) 0.0487(6) Uani d . 1 . . N
N3 0.5550(2) 0.3876(3) 0.35250(10) 0.0531(6) Uani d . 1 . . N
N4 0.1874(2) 0.0255(4) 0.76650(10) 0.0642(7) Uani d . 1 . . N
C1 0.5009(3) 0.4773(4) 0.50460(10) 0.0477(6) Uani d . 1 . . C
C2 0.4218(2) 0.3496(3) 0.53640(10) 0.0412(6) Uani d . 1 . . C
C3 0.3233(2) 0.3835(4) 0.57040(10) 0.0451(6) Uani d . 1 . . C
C4 0.2678(2) 0.2326(3) 0.59240(10) 0.0409(6) Uani d . 1 . . C
C5 0.1605(2) 0.2181(4) 0.63010(10) 0.0471(7) Uani d . 1 . . C
C6 0.2287(3) -0.0659(4) 0.61200(10) 0.0469(6) Uani d . 1 . . C
C7 0.3076(2) 0.0609(3) 0.58100(10) 0.0399(6) Uani d . 1 . . C
C8 0.4065(2) 0.0280(3) 0.54690(10) 0.0429(6) Uani d . 1 . . C
C9 0.4617(2) 0.1785(4) 0.52530(10) 0.0404(6) Uani d . 1 . . C
C10 0.5703(2) 0.1943(4) 0.48910(10) 0.0449(6) Uani d . 1 . . C
C11 0.6792(3) 0.4487(4) 0.44150(10) 0.0519(7) Uani d . 1 . . C
C12 0.6577(2) 0.4356(3) 0.37090(10) 0.0436(6) Uani d . 1 . . C
C13 0.7451(3) 0.4714(4) 0.32920(10) 0.0576(7) Uani d . 1 . . C
C14 0.7256(3) 0.4554(5) 0.2652(2) 0.0673(9) Uani d . 1 . . C
C15 0.6191(3) 0.4076(5) 0.2450(2) 0.0632(8) Uani d . 1 . . C
C16 0.5372(3) 0.3755(5) 0.2895(2) 0.0582(8) Uani d . 1 . . C
C17 0.0556(3) -0.0366(5) 0.68010(10) 0.0554(7) Uani d . 1 . . C
C18 0.0890(2) -0.0462(4) 0.74970(10) 0.0464(6) Uani d . 1 . . C
C19 0.0156(3) -0.1233(5) 0.7918(2) 0.0594(8) Uani d . 1 . . C
C20 0.0424(3) -0.1247(5) 0.8554(2) 0.0688(9) Uani d . 1 . . C
C21 0.1429(3) -0.0503(5) 0.8740(2) 0.0684(9) Uani d . 1 . . C
C22 0.2123(3) 0.0203(5) 0.8290(2) 0.0730(10) Uani d . 1 . . C
H3 0.2965 0.4984 0.5778 0.054 Uiso calc R 1 . . H
H8 0.4334 -0.0866 0.5392 0.051 Uiso calc R 1 . . H
H11a 0.7493 0.3861 0.4515 0.062 Uiso calc R 1 . . H
H11b 0.6899 0.5731 0.4527 0.062 Uiso calc R 1 . . H
H13 0.8163 0.5057 0.3442 0.069 Uiso calc R 1 . . H
H14 0.7835 0.4767 0.2360 0.081 Uiso calc R 1 . . H
H15 0.6029 0.3973 0.2019 0.076 Uiso calc R 1 . . H
H16 0.4650 0.3434 0.2755 0.070 Uiso calc R 1 . . H
H17a 0.0367 -0.1556 0.6654 0.066 Uiso calc R 1 . . H
H17b -0.0122 0.0363 0.6761 0.066 Uiso calc R 1 . . H
H19 -0.0519 -0.1744 0.7776 0.071 Uiso calc R 1 . . H
H20 -0.0068 -0.1751 0.8850 0.083 Uiso calc R 1 . . H
H21 0.1634 -0.0480 0.9167 0.082 Uiso calc R 1 . . H
H22 0.2814 0.0681 0.8422 0.087 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
O1 0.087(2) 0.0470(10) 0.070(2) 0.0030(10) 0.0210(10) 0.0040(10)
O2 0.0590(10) 0.074(2) 0.0630(10) 0.0150(10) 0.0170(10) -0.0060(10)
O3 0.081(2) 0.0510(10) 0.0680(10) -0.0040(10) 0.0110(10) 0.0040(10)
O4 0.0520(10) 0.0630(10) 0.0610(10) 0.0130(10) 0.0120(10) -0.0060(10)
N1 0.0480(10) 0.0520(10) 0.0380(10) 0.0000(10) 0.0040(10) 0.0000(10)
N2 0.0500(10) 0.0600(10) 0.0360(10) -0.0030(10) 0.0030(10) -0.0010(10)
N3 0.0420(10) 0.068(2) 0.0490(10) -0.0050(10) 0.0030(10) -0.0090(10)
N4 0.050(2) 0.097(2) 0.045(2) -0.0170(10) -0.0020(10) 0.0030(10)
C1 0.060(2) 0.047(2) 0.0360(10) 0.0040(10) 0.0020(10) -0.0010(10)
C2 0.0470(10) 0.0430(10) 0.0330(10) 0.0060(10) -0.0020(10) 0.0000(10)
C3 0.055(2) 0.0420(10) 0.0380(10) 0.0100(10) 0.0040(10) -0.0030(10)
C4 0.046(2) 0.0470(10) 0.0300(10) 0.0050(10) -0.0010(10) -0.0020(10)
C5 0.049(2) 0.059(2) 0.0330(10) 0.0040(10) 0.0020(10) -0.0030(10)
C6 0.054(2) 0.052(2) 0.0350(10) -0.0030(10) -0.0020(10) -0.0010(10)
C7 0.0470(10) 0.0450(10) 0.0280(10) 0.0040(10) -0.0040(10) -0.0020(10)
C8 0.050(2) 0.0420(10) 0.0360(10) 0.0060(10) -0.0020(10) -0.0020(10)
C9 0.044(2) 0.049(2) 0.0290(10) 0.0070(10) -0.0020(10) -0.0030(10)
C10 0.045(2) 0.053(2) 0.0380(10) 0.0050(10) -0.0010(10) -0.0030(10)
C11 0.047(2) 0.063(2) 0.046(2) -0.0070(10) 0.0010(10) -0.0020(10)
C12 0.041(2) 0.047(2) 0.0420(10) -0.0030(10) 0.0020(10) -0.0020(10)
C13 0.040(2) 0.081(2) 0.052(2) -0.014(2) 0.0010(10) 0.007(2)
C14 0.058(2) 0.096(3) 0.048(2) -0.008(2) 0.012(2) 0.007(2)
C15 0.067(2) 0.080(2) 0.043(2) 0.000(2) -0.004(2) -0.004(2)
C16 0.046(2) 0.076(2) 0.052(2) -0.004(2) -0.0040(10) -0.0150(10)
C17 0.047(2) 0.078(2) 0.041(2) -0.0110(10) 0.0000(10) 0.0000(10)
C18 0.044(2) 0.058(2) 0.0380(10) 0.0000(10) 0.0010(10) 0.0030(10)
C19 0.050(2) 0.078(2) 0.050(2) -0.008(2) 0.0020(10) 0.006(2)
C20 0.066(2) 0.093(2) 0.048(2) 0.005(2) 0.014(2) 0.015(2)
C21 0.066(2) 0.097(3) 0.042(2) 0.013(2) -0.003(2) 0.002(2)
C22 0.054(2) 0.113(3) 0.051(2) -0.008(2) -0.012(2) 0.000(2)
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
O1 C1 . 1.208(3) yes
O2 C5 . 1.199(3) yes
O3 C6 . 1.208(3) yes
O4 C10 . 1.209(3) yes
N1 C1 . 1.380(4) yes
N1 C10 . 1.391(4) yes
N1 C11 . 1.446(4) yes
N2 C5 . 1.395(4) yes
N2 C6 . 1.387(4) yes
N3 C12 . 1.317(4) yes
N3 C16 . 1.343(4) yes
N2 C17 . 1.443(4) yes
N4 C18 . 1.323(4) yes
N4 C22 . 1.348(4) yes
C1 C2 . 1.492(4) yes
C2 C3 . 1.384(4) yes
C2 C9 . 1.385(4) yes
C3 C4 . 1.386(4) yes
C4 C7 . 1.390(3) yes
C4 C5 . 1.493(4) yes
C6 C7 . 1.480(4) yes
C7 C8 . 1.387(4) yes
C8 C9 . 1.378(4) yes
C9 C10 . 1.491(4) yes
C11 C12 . 1.510(4) yes
C12 C13 . 1.378(4) yes
C13 C14 . 1.370(4) yes
C14 C15 . 1.369(5) yes
C15 C16 . 1.363(5) yes
C17 C18 . 1.518(4) yes
C18 C19 . 1.365(4) yes
C19 C20 . 1.373(5) yes
C20 C21 . 1.363(5) yes
C21 C22 . 1.357(5) yes
C3 H3 . 0.93 no
C8 H8 . 0.93 no
C11 H11a . 0.97 no
C11 H11b . 0.97 no
C13 H13 . 0.93 no
C14 H14 . 0.93 no
C15 H15 . 0.93 no
C16 H16 . 0.93 no
C17 H17a . 0.97 no
C17 H17b . 0.97 no
C19 H19 . 0.93 no
C20 H20 . 0.93 no
C21 H21 . 0.93 no
C22 H22 . 0.93 no