#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012318.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_2012318
loop_
_publ_author_name
'Batsanov, Andrei S.'
'Perepichka, Igor F.'
'Bryce, Martin R.'
'Howard, Judith A. K.'
_publ_section_title
;
Co-crystals of 2-(2,4,5,7-tetranitrofluorene-9-ylidene)propanedinitrile
and 2,4,5,7-tetranitrofluoren-9-one with chlorobenzene
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1299
_journal_page_last               1302
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C16 H4 N6 O8 , C6 H5 Cl'
_chemical_formula_moiety         'C16 H4 N6 O8 , C6 H5 Cl'
_chemical_formula_sum            'C22 H9 Cl N6 O8'
_chemical_formula_weight         520.80
_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
_cell_angle_beta                 118.330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.823(2)
_cell_length_b                   8.360(6)
_cell_length_c                   17.461(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2161.6(16)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.600
_[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               2012318
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 .23854(11) -.19503(19) .34253(10) .0212(3) Uani d . 1 . . C
H1 .1855(13) -.230(2) .3425(12) .024(5) Uiso d . 1 . . H
C2 .32228(11) -.24500(19) .40781(10) .0221(3) Uani d . 1 . . C
C3 .40327(11) -.18737(19) .41742(10) .0219(3) Uani d . 1 . . C
H3 .4602(13) -.218(2) .4659(12) .024(5) Uiso d . 1 . . H
C4 .40084(10) -.07805(18) .35642(9) .0196(3) Uani d . 1 . . C
C5 .34500(10) .11195(18) .16181(10) .0182(3) Uani d . 1 . . C
C6 .30495(11) .20857(18) .08858(10) .0195(3) Uani d . 1 . . C
H6 .3387(12) .248(2) .0629(12) .023(5) Uiso d . 1 . . H
C7 .21337(11) .23966(18) .05338(9) .0202(3) Uani d . 1 . . C
C8 .15945(11) .17234(19) .08505(10) .0204(3) Uani d . 1 . . C
H8 .0965(13) .193(2) .0568(12) .023(5) Uiso d . 1 . . H
C9 .16176(10) -.01653(18) .20435(9) .0187(3) Uani d . 1 . . C
C10 .23862(10) -.09306(18) .27946(10) .0190(3) Uani d . 1 . . C
C11 .32020(10) -.03994(17) .28250(9) .0179(3) Uani d . 1 . . C
C12 .29654(10) .05363(17) .20241(9) .0174(3) Uani d . 1 . . C
C13 .20180(10) .07749(18) .15932(10) .0184(3) Uani d . 1 . . C
C14 .07282(11) -.03101(19) .18105(10) .0220(3) Uani d . 1 . . C
C15 .03905(11) -.1325(2) .22607(11) .0273(4) Uani d . 1 . . C
C16 .00240(11) .0503(2) .10676(11) .0240(3) Uani d . 1 . . C
N2 .32456(11) -.35946(17) .47329(9) .0282(3) Uani d . 1 . . N
N4 .48503(9) .01231(17) .38111(8) .0229(3) Uani d . 1 . . N
N5 .43829(9) .06086(16) .18837(8) .0196(3) Uani d . 1 . . N
N7 .17001(9) .34439(17) -.02414(8) .0244(3) Uani d . 1 . . N
N15 .00956(11) -.2142(2) .25905(11) .0405(4) Uani d . 1 . . N
N16 -.05422(10) .1107(2) .04664(10) .0330(3) Uani d . 1 . . N
O1 .25449(10) -.38247(17) .47685(9) .0404(3) Uani d . 1 . . O
O2 .39689(9) -.42598(17) .51972(9) .0421(3) Uani d . 1 . . O
O3 .55675(8) -.04650(15) .43572(8) .0301(3) Uani d . 1 . . O
O4 .47786(8) .14739(14) .35047(8) .0297(3) Uani d . 1 . . O
O5 .46121(8) -.07217(14) .22242(8) .0263(3) Uani d . 1 . . O
O6 .48590(7) .14971(14) .17174(7) .0256(3) Uani d . 1 . . O
O7 .21897(9) .41470(16) -.04710(8) .0321(3) Uani d . 1 . . O
O8 .08731(8) .35537(18) -.06039(8) .0380(3) Uani d . 1 . . O
Cl .24376(4) .32680(6) .33292(3) .04034(13) Uani d . 1 . . Cl
C21 .23139(12) .4516(2) .24742(11) .0272(4) Uani d . 1 . . C
C22 .30763(12) .4980(2) .24204(11) .0272(4) Uani d . 1 . . C
H22 .3672(14) .463(3) .2850(13) .035(5) Uiso d . 1 . . H
C23 .29692(12) .5967(2) .17370(12) .0286(4) Uani d . 1 . . C
H23 .3485(14) .631(3) .1685(13) .037(6) Uiso d . 1 . . H
C24 .21124(13) .6465(2) .11179(12) .0297(4) Uani d . 1 . . C
H24 .2054(15) .714(3) .0660(15) .044(6) Uiso d . 1 . . H
C25 .13567(12) .5974(2) .11843(12) .0309(4) Uani d . 1 . . C
H25 .0760(15) .629(3) .0760(14) .039(6) Uiso d . 1 . . H
C26 .14494(12) .4998(2) .18646(12) .0302(4) Uani d . 1 . . C
H26 .0942(14) .468(3) .1921(13) .036(5) Uiso d . 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
C1 .0255(8) .0198(7) .0222(7) .0001(6) .0146(7) -.0014(6)
C2 .0326(9) .0182(7) .0170(7) .0019(6) .0130(7) .0000(6)
C3 .0262(8) .0195(7) .0171(7) .0033(6) .0079(6) -.0021(6)
C4 .0208(7) .0192(7) .0182(7) .0009(6) .0088(6) -.0037(6)
C5 .0183(7) .0164(7) .0198(7) -.0004(6) .0089(6) -.0031(6)
C6 .0224(8) .0180(7) .0198(7) -.0022(6) .0114(6) -.0014(6)
C7 .0248(8) .0184(7) .0154(7) .0012(6) .0079(6) .0000(6)
C8 .0192(8) .0203(7) .0196(7) .0010(6) .0076(6) -.0013(6)
C9 .0215(8) .0165(7) .0189(7) .0017(6) .0102(6) -.0009(6)
C10 .0214(7) .0171(7) .0191(7) .0021(6) .0101(6) -.0023(6)
C11 .0218(8) .0152(7) .0170(7) .0023(6) .0094(6) -.0024(5)
C12 .0197(7) .0151(7) .0170(7) .0001(6) .0084(6) -.0031(5)
C13 .0196(7) .0171(7) .0194(7) .0008(6) .0100(6) -.0019(6)
C14 .0222(8) .0239(8) .0222(7) .0008(6) .0123(6) -.0018(6)
C15 .0207(8) .0341(9) .0278(8) .0016(7) .0121(7) .0012(7)
C16 .0200(8) .0282(8) .0273(8) -.0002(7) .0141(7) -.0017(7)
N2 .0400(9) .0235(7) .0214(7) .0015(6) .0149(6) .0022(6)
N4 .0219(7) .0250(7) .0193(6) -.0006(5) .0078(5) -.0056(5)
N5 .0188(6) .0211(6) .0185(6) -.0005(5) .0086(5) -.0026(5)
N7 .0272(7) .0253(7) .0193(6) .0025(6) .0098(6) .0028(5)
N15 .0294(8) .0530(11) .0433(9) -.0012(8) .0208(8) .0118(8)
N16 .0235(7) .0416(9) .0314(8) .0052(7) .0110(6) .0041(7)
O1 .0506(8) .0397(8) .0462(8) .0086(7) .0355(7) .0155(6)
O2 .0388(8) .0428(8) .0315(7) .0016(6) .0060(6) .0177(6)
O3 .0196(6) .0343(7) .0264(6) .0038(5) .0028(5) -.0046(5)
O4 .0301(6) .0249(6) .0291(6) -.0057(5) .0101(5) -.0011(5)
O5 .0276(6) .0224(6) .0316(6) .0072(5) .0164(5) .0056(5)
O6 .0207(6) .0271(6) .0299(6) -.0045(5) .0128(5) .0006(5)
O7 .0359(7) .0346(7) .0297(6) .0012(6) .0188(6) .0104(5)
O8 .0254(7) .0503(8) .0308(7) .0065(6) .0072(5) .0146(6)
Cl .0638(3) .0312(2) .0334(2) -.0042(2) .0291(2) -.00185(19)
C21 .0376(10) .0209(8) .0265(8) -.0018(7) .0180(7) -.0042(6)
C22 .0250(9) .0242(8) .0298(9) .0002(7) .0108(7) -.0061(7)
C23 .0284(9) .0263(9) .0363(9) -.0027(7) .0197(8) -.0041(7)
C24 .0352(10) .0239(8) .0309(9) .0022(7) .0165(8) -.0012(7)
C25 .0249(9) .0292(9) .0353(9) .0046(7) .0116(8) -.0049(8)
C26 .0286(9) .0281(9) .0399(10) -.0043(7) .0211(8) -.0084(8)
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 C2 . 1.391(2) yes
C1 C10 . 1.393(2) yes
C1 H1 . .940(19) ?
C2 C3 . 1.378(2) yes
C2 N2 . 1.477(2) yes
C3 C4 . 1.389(2) yes
C3 H3 . .964(19) ?
C4 N4 . 1.478(2) yes
C4 C11 . 1.395(2) yes
C5 C6 . 1.387(2) yes
C5 C12 . 1.398(2) yes
C5 N5 . 1.4730(19) yes
C6 C7 . 1.386(2) yes
C6 H6 . .935(19) ?
C7 N7 . 1.481(2) yes
C7 C8 . 1.386(2) yes
C8 C13 . 1.393(2) yes
C8 H8 . .949(19) ?
C9 C10 . 1.480(2) yes
C9 C13 . 1.481(2) yes
C9 C14 . 1.357(2) yes
C10 C11 . 1.419(2) yes
C11 C12 . 1.482(2) yes
C12 C13 . 1.417(2) yes
C14 C15 . 1.444(2) yes
C14 C16 . 1.446(2) yes
C15 N15 . 1.147(2) yes
C16 N16 . 1.147(2) yes
N2 O1 . 1.225(2) ?
N2 O2 . 1.229(2) ?
N4 O4 . 1.231(2) ?
N4 O3 . 1.2307(17) ?
N5 O6 . 1.2241(17) ?
N5 O5 . 1.2334(19) ?
N7 O7 . 1.2240(18) ?
N7 O8 . 1.2284(18) ?
Cl C21 . 1.7508(18) yes
C21 C22 . 1.385(2) ?
C21 C26 . 1.394(3) ?
C22 C23 . 1.390(3) ?
C22 H22 . .97(2) ?
C23 C24 . 1.393(3) ?
C23 H23 . .96(2) ?
C24 C25 . 1.392(3) ?
C24 H24 . .94(2) ?
C25 C26 . 1.387(3) ?
C25 H25 . .96(2) ?
C26 H26 . .94(2) ?