#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/81/2008170.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_2008170
loop_
_publ_author_name
'Elmali, Ayhan'
'Kabak, Mehmet'
'Elerman, Yal\;cin'
_publ_section_title
;
2-Salicylideneamino-4,5-bis(2-furyl)furan-3-carbonitrile
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              258
_journal_page_last               260
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C20 H12 N2 O4'
_chemical_formula_weight         344.32
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                86.120(10)
_cell_angle_beta                 79.10(2)
_cell_angle_gamma                68.33(2)
_cell_formula_units_Z            4
_cell_length_a                   9.024(3)
_cell_length_b                   11.442(2)
_cell_length_c                   17.506(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1649.5(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.386
_refine_ls_R_factor_obs          0.0467
_refine_ls_wR_factor_obs         0.1162
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               2008170
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.0603(12) 0.0628(12) 0.0609(12) -0.0209(10) -0.0122(9) -0.0124(10)
C2 0.0710(15) 0.085(2) 0.0754(15) -0.0310(13) -0.0150(12) -0.0174(13)
C3 0.0673(14) 0.091(2) 0.0675(14) -0.0245(13) -0.0124(11) -0.0179(13)
C4 0.0658(14) 0.105(2) 0.0694(14) -0.0345(14) -0.0259(11) -0.0029(13)
C5 0.0544(11) 0.090(2) 0.0584(12) -0.0273(11) -0.0179(9) 0.0050(11)
C6 0.0510(10) 0.0628(12) 0.0472(10) -0.0178(9) -0.0095(8) -0.0058(8)
C7 0.0460(9) 0.0646(12) 0.0485(10) -0.0182(8) -0.0125(8) -0.0051(8)
C8 0.0469(9) 0.0435(9) 0.0526(10) -0.0113(7) -0.0101(8) -0.0057(7)
C9 0.0469(9) 0.0520(10) 0.0517(10) -0.0176(8) -0.0124(7) -0.0120(8)
C10 0.0590(11) 0.0536(11) 0.0565(11) -0.0150(9) -0.0132(9) -0.0009(9)
C11 0.108(2) 0.070(2) 0.114(2) -0.042(2) -0.029(2) 0.013(2)
C12 0.097(2) 0.072(2) 0.089(2) -0.0375(14) -0.0132(15) -0.0125(13)
C13 0.108(2) 0.0589(13) 0.082(2) -0.0455(13) -0.0394(14) -0.0054(11)
C14 0.0429(9) 0.0577(11) 0.0504(10) -0.0149(8) -0.0159(7) -0.0091(8)
C15 0.0480(10) 0.0602(11) 0.0560(11) -0.0198(8) -0.0116(8) -0.0084(9)
C16 0.075(2) 0.097(2) 0.0585(13) -0.0331(14) -0.0215(11) -0.0042(12)
C17 0.0727(15) 0.093(2) 0.0576(13) -0.0267(13) -0.0227(11) 0.0013(12)
C18 0.0754(14) 0.0776(15) 0.0530(11) -0.0227(12) -0.0310(10) -0.0009(10)
C19 0.0448(9) 0.0481(9) 0.0495(9) -0.0149(8) -0.0108(7) -0.0033(7)
C20 0.0561(11) 0.0489(11) 0.0558(11) -0.0114(8) -0.0151(8) -0.0102(8)
O1 0.0902(13) 0.0594(10) 0.0938(13) -0.0228(9) -0.0340(10) 0.0012(9)
O2 0.0519(7) 0.0518(7) 0.0545(7) -0.0175(6) -0.0199(6) -0.0039(6)
O3 0.120(2) 0.0850(13) 0.0915(13) -0.0514(12) -0.0419(12) 0.0095(10)
O4 0.0796(11) 0.0807(11) 0.0699(10) -0.0277(9) -0.0189(8) -0.0100(8)
N1 0.0517(9) 0.0565(9) 0.0524(9) -0.0192(7) -0.0162(7) -0.0081(7)
N2 0.098(2) 0.0618(12) 0.0778(13) -0.0271(11) -0.0234(12) 0.0007(10)
C1A 0.0510(11) 0.0660(14) 0.084(2) -0.0157(10) -0.0230(11) 0.0175(12)
C2A 0.0645(14) 0.083(2) 0.097(2) -0.0146(13) -0.0327(13) 0.0200(15)
C3A 0.076(2) 0.091(2) 0.099(2) -0.026(2) -0.0328(15) 0.026(2)
C4A 0.092(2) 0.132(3) 0.080(2) -0.054(2) -0.030(2) 0.009(2)
C5A 0.0692(15) 0.103(2) 0.078(2) -0.0323(14) -0.0366(13) 0.0067(14)
C6A 0.0449(10) 0.0695(13) 0.0601(11) -0.0125(9) -0.0226(9) 0.0020(9)
C7A 0.0421(9) 0.0747(13) 0.0568(11) -0.0137(9) -0.0194(8) -0.0033(10)
C8A 0.0347(8) 0.0425(9) 0.0593(10) -0.0076(7) -0.0092(7) -0.0046(8)
C9A 0.0444(9) 0.0475(10) 0.0524(10) -0.0053(7) -0.0181(8) -0.0041(8)
C10A 0.0480(10) 0.0464(9) 0.0565(10) -0.0112(8) -0.0169(8) -0.0041(8)
C11A 0.075(2) 0.0627(14) 0.088(2) -0.0111(12) -0.0223(13) -0.0035(12)
C12A 0.0651(14) 0.0647(14) 0.092(2) -0.0107(11) -0.0165(13) -0.0064(12)
C13A 0.0457(10) 0.0661(13) 0.0703(13) 0.0001(9) -0.0258(9) -0.0097(10)
C14A 0.0475(10) 0.0690(12) 0.0516(10) -0.0179(9) -0.0137(8) -0.0091(9)
C15A 0.0488(10) 0.0633(12) 0.0524(10) -0.0184(9) -0.0213(8) 0.0036(9)
C16A 0.0745(15) 0.088(2) 0.0611(13) -0.0231(13) -0.0294(11) -0.0083(12)
C17A 0.075(2) 0.093(2) 0.0690(14) -0.0227(14) -0.0276(12) -0.0124(13)
C18A 0.0728(15) 0.087(2) 0.0680(14) -0.0132(13) -0.0200(12) -0.0178(13)
C19A 0.0401(9) 0.0565(10) 0.0465(9) -0.0110(8) -0.0140(7) -0.0036(8)
C20A 0.0555(11) 0.0527(11) 0.0644(12) -0.0126(9) -0.0148(9) -0.0037(9)
O1A 0.0684(11) 0.0645(11) 0.116(2) -0.0071(8) -0.0202(10) -0.0009(10)
O2A 0.0461(7) 0.0557(7) 0.0483(7) -0.0064(6) -0.0247(5) -0.0077(5)
O3A 0.0679(10) 0.0617(9) 0.0786(10) -0.0134(7) -0.0296(8) -0.0063(8)
O4A 0.0756(10) 0.0734(10) 0.0658(9) -0.0122(8) -0.0330(8) -0.0094(8)
N1A 0.0424(8) 0.0547(9) 0.0521(9) -0.0076(7) -0.0161(6) -0.0017(7)
N2A 0.0750(13) 0.0649(13) 0.0842(14) -0.0157(10) -0.0154(11) -0.0088(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
C1 0.5438(3) -0.1434(2) 0.31568(13) 0.0609(5) Uani d . 1 . C
C2 0.4861(3) -0.2008(3) 0.2647(2) 0.0751(6) Uani d . 1 . C
H2 0.4868 -0.2849 0.2724 0.090 Uiso calc . 1 . H
C3 0.4277(3) -0.1258(3) 0.20160(15) 0.0757(7) Uani d . 1 . C
H3 0.3872 -0.1614 0.1659 0.091 Uiso calc . 1 . H
C4 0.4245(3) -0.0045(3) 0.1874(2) 0.0769(7) Uani d . 1 . C
H4 0.3863 0.0415 0.1427 0.092 Uiso calc . 1 . H
C5 0.4792(3) 0.0484(3) 0.24073(13) 0.0662(6) Uani d . 1 . C
H5 0.4762 0.1331 0.2333 0.079 Uiso calc . 1 . H
C6 0.5386(2) -0.0208(2) 0.30510(11) 0.0541(5) Uani d . 1 . C
C7 0.5942(2) 0.0400(2) 0.35868(11) 0.0528(4) Uani d . 1 . C
H7 0.5871 0.1255 0.3502 0.063 Uiso calc . 1 . H
C8 0.7091(2) 0.0344(2) 0.46708(11) 0.0487(4) Uani d . 1 . C
C9 0.7721(2) 0.1784(2) 0.51595(11) 0.0492(4) Uani d . 1 . C
C10 0.7737(3) 0.3021(2) 0.51388(12) 0.0575(5) Uani d . 1 . C
C11 0.7441(4) 0.4852(3) 0.4624(2) 0.0942(9) Uani d . 1 . C
H11 0.7154 0.5558 0.4280 0.113 Uiso calc . 1 . H
C12 0.8000(4) 0.4846(3) 0.5266(2) 0.0839(7) Uani d . 1 . C
H12 0.8173 0.5528 0.5476 0.101 Uiso calc . 1 . H
C13 0.8292(4) 0.3634(2) 0.5581(2) 0.0752(7) Uani d . 1 . C
H13 0.8791 0.3306 0.6027 0.090 Uiso calc . 1 . H
C14 0.8184(2) 0.0739(2) 0.56258(11) 0.0498(4) Uani d . 1 . C
C15 0.8929(2) 0.0517(2) 0.63053(12) 0.0539(4) Uani d . 1 . C
C16 0.9844(3) 0.1003(3) 0.72854(14) 0.0747(7) Uani d . 1 . C
H16 1.0097 0.1488 0.7633 0.090 Uiso calc . 1 . H
C17 1.0101(3) -0.0204(3) 0.73410(14) 0.0740(6) Uani d . 1 . C
H17 1.0624 -0.0769 0.7722 0.089 Uiso calc . 1 . H
C18 0.9451(3) -0.0532(2) 0.67201(13) 0.0674(6) Uani d . 1 . C
H18 0.9408 -0.1335 0.6628 0.081 Uiso calc . 1 . H
C19 0.7764(2) -0.0174(2) 0.52981(11) 0.0475(4) Uani d . 1 . C
C20 0.7870(2) -0.1408(2) 0.55786(12) 0.0546(5) Uani d . 1 . C
O1 0.6029(2) -0.2155(2) 0.37605(12) 0.0800(5) Uani d . 1 . O
H01 0.639(4) -0.177(3) 0.400(2) 0.096 Uiso d . 1 . H
O2 0.7025(2) 0.15282(12) 0.45810(8) 0.0515(3) Uani d . 1 . O
O3 0.7321(3) 0.3727(2) 0.45109(12) 0.0920(6) Uani d . 1 . O
O4 0.9146(2) 0.1446(2) 0.66382(10) 0.0759(5) Uani d . 1 . O
N1 0.6525(2) -0.0211(2) 0.41707(9) 0.0523(4) Uani d . 1 . N
N2 0.7992(3) -0.2390(2) 0.57759(13) 0.0788(6) Uani d . 1 . N
C1A -0.0010(3) 0.6113(2) -0.1428(2) 0.0679(6) Uani d . 1 . C
C2A -0.0976(3) 0.6712(3) -0.1975(2) 0.0835(8) Uani d . 1 . C
H2A -0.1635 0.7590 -0.1923 0.100 Uiso calc . 1 . H
C3A -0.0973(4) 0.6033(3) -0.2582(2) 0.0887(8) Uani d . 1 . C
H3A -0.1648 0.6422 -0.2961 0.106 Uiso calc . 1 . H
C4A -0.0062(4) 0.4873(4) -0.2646(2) 0.0958(9) Uani d . 1 . C
H4A -0.0115 0.4429 -0.3080 0.115 Uiso calc . 1 . H
C5A 0.1066(3) 0.4133(3) -0.2127(2) 0.0801(7) Uani d . 1 . C
H5A 0.1738 0.3262 -0.2207 0.096 Uiso calc . 1 . H
C6A 0.1039(2) 0.4868(2) -0.14943(13) 0.0588(5) Uani d . 1 . C
C7A 0.2103(2) 0.4258(2) -0.09580(12) 0.0584(5) Uani d . 1 . C
H7A 0.2771 0.3383 -0.1022 0.070 Uiso calc . 1 . H
C8A 0.3218(2) 0.4325(2) 0.01150(11) 0.0470(4) Uani d . 1 . C
C9A 0.5155(2) 0.2832(2) 0.06024(11) 0.0499(4) Uani d . 1 . C
C10A 0.6355(2) 0.1590(2) 0.05623(12) 0.0508(4) Uani d . 1 . C
C11A 0.7328(3) -0.0399(2) 0.0217(2) 0.0782(7) Uani d . 1 . C
H11A 0.7421 -0.1176 0.0000 0.094 Uiso calc . 1 . H
C12A 0.8343(3) -0.0272(2) 0.0623(2) 0.0769(7) Uani d . 1 . C
H12A 0.9311 -0.0919 0.0739 0.092 Uiso calc . 1 . H
C13A 0.7720(2) 0.1035(2) 0.08629(14) 0.0640(6) Uani d . 1 . C
H13A 0.8184 0.1425 0.1172 0.077 Uiso calc . 1 . H
C14A 0.4682(2) 0.3858(2) 0.10763(12) 0.0558(5) Uani d . 1 . C
C15A 0.5147(2) 0.3993(2) 0.18016(12) 0.0539(5) Uani d . 1 . C
C16A 0.6620(3) 0.3495(3) 0.27331(14) 0.0735(6) Uani d . 1 . C
H16A 0.7460 0.3043 0.3023 0.088 Uiso calc . 1 . H
C17A 0.5403(3) 0.4549(3) 0.2953(2) 0.0786(7) Uani d . 1 . C
H17A 0.5195 0.4998 0.3430 0.094 Uiso calc . 1 . H
C18A 0.4426(3) 0.4911(3) 0.2337(2) 0.0784(7) Uani d . 1 . C
H18A 0.3473 0.5647 0.2320 0.094 Uiso calc . 1 . H
C19A 0.3440(2) 0.4823(2) 0.07450(11) 0.0485(4) Uani d . 1 . C
C20A 0.2576(3) 0.6086(2) 0.09916(13) 0.0588(5) Uani d . 1 . C
O1A -0.0070(2) 0.6860(2) -0.08497(14) 0.0871(6) Uani d . 1 . O
H01A 0.056(4) 0.650(4) -0.056(2) 0.105 Uiso d . 1 . H
O2A 0.42589(15) 0.31349(12) 0.00042(7) 0.0508(3) Uani d . 1 . O
O3A 0.6100(2) 0.07517(15) 0.01483(10) 0.0697(4) Uani d . 1 . O
O4A 0.6489(2) 0.3143(2) 0.20155(10) 0.0725(5) Uani d . 1 . O
N1A 0.2157(2) 0.4895(2) -0.03850(9) 0.0515(4) Uani d . 1 . N
N2A 0.1877(3) 0.7131(2) 0.11455(13) 0.0769(6) Uani d . 1 . N
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 O1 . 1.361(3) y
C1 C6 . 1.388(3) ?
C1 C2 . 1.417(3) ?
C2 C3 . 1.411(4) ?
C2 H2 . 0.960(3) ?
C3 C4 . 1.384(4) ?
C3 H3 . 0.960(3) ?
C4 C5 . 1.396(3) ?
C4 H4 . 0.960(3) ?
C5 C6 . 1.406(3) ?
C5 H5 . 0.960(3) ?
C6 C7 . 1.462(3) ?
C7 N1 . 1.283(3) y
C7 H7 . 0.960(2) ?
C8 O2 . 1.334(2) y
C8 C19 . 1.350(3) ?
C8 N1 . 1.384(2) y
C9 C14 . 1.378(3) y
C9 O2 . 1.386(2) y
C9 C10 . 1.419(3) y
C10 O3 . 1.346(3) y
C10 C13 . 1.350(3) y
C11 C12 . 1.314(4) y
C11 O3 . 1.362(3) y
C11 H11 . 0.960(3) ?
C12 C13 . 1.406(4) y
C12 H12 . 0.960(3) ?
C13 H13 . 0.960(3) ?
C14 C19 . 1.420(3) y
C14 C15 . 1.438(3) y
C15 C18 . 1.335(3) y
C15 O4 . 1.338(3) y
C16 C17 . 1.313(4) y
C16 O4 . 1.376(3) y
C16 H16 . 0.960(3) ?
C17 C18 . 1.458(3) y
C17 H17 . 0.960(3) ?
C18 H18 . 0.960(3) ?
C19 C20 . 1.439(3) ?
C20 N2 . 1.124(3) ?
O1 H01 . 0.81(3) ?
C1A O1A . 1.349(3) y
C1A C6A . 1.386(3) ?
C1A C2A . 1.390(3) ?
C2A C3A . 1.358(5) ?
C2A H2A . 0.960(3) ?
C3A C4A . 1.277(5) ?
C3A H3A . 0.960(3) ?
C4A C5A . 1.478(4) ?
C4A H4A . 0.960(3) ?
C5A C6A . 1.427(3) ?
C5A H5A . 0.960(3) ?
C6A C7A . 1.431(3) ?
C7A N1A . 1.298(3) y
C7A H7A . 0.960(2) ?
C8A O2A . 1.341(2) y
C8A C19A . 1.354(3) ?
C8A N1A . 1.374(2) y
C9A C14A . 1.370(3) y
C9A O2A . 1.391(2) y
C9A C10A . 1.430(3) ?
C10A C13A . 1.349(3) y
C10A O3A . 1.349(2) y
C11A C12A . 1.313(4) y
C11A O3A . 1.389(3) y
C11A H11A . 0.960(3) ?
C12A C13A . 1.451(4) y
C12A H12A . 0.960(3) ?
C13A H13A . 0.960(2) ?
C14A C19A . 1.434(3) y
C14A C15A . 1.445(3) y
C15A O4A . 1.343(3) y
C15A C18A . 1.343(3) y
C16A C17A . 1.317(4) y
C16A O4A . 1.383(3) y
C16A H16A . 0.960(2) ?
C17A C18A . 1.463(3) y
C17A H17A . 0.960(3) ?
C18A H18A . 0.960(3) ?
C19A C20A . 1.417(3) ?
C20A N2A . 1.150(3) ?
O1A H01A . 0.81(4) ?