#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008276.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_2008276 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 464 _journal_page_last 466 _publ_section_title ; 2,3,7,8,12,13,17,18-Octafluoro-5,10,15,20-tetrakis(pentafluorophenyl)porphyrin ; loop_ _publ_author_name ' Leroy, Jacques' 'Bondon, Arnaud' 'Toupet, Loic' _chemical_formula_moiety 'C44 H2 F28 N4' _chemical_formula_sum 'C44 H2 F28 N4' _chemical_formula_weight 1118.5 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.1818(10) _cell_length_b 13.008(3) _cell_length_c 13.605(9) _cell_angle_alpha 105.00(3) _cell_angle_beta 92.46(3) _cell_angle_gamma 101.74(2) _cell_volume 1029.3(7) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.804 _diffrn_ambient_temperature 293(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 F1 0.7729(3) -0.33908(12) 0.74169(10) 0.0775(5) Uani 1 d 1 . . F F2 0.8938(3) -0.35097(13) 0.94587(11) 0.0834(5) Uani 1 d 1 . . F F3 0.4844(3) -0.39132(12) 1.08263(12) 0.0702(4) Uani 1 d 1 . . F F4 0.6483(4) -0.53809(12) 1.15354(14) 0.0927(6) Uani 1 d 1 . . F F5 1.0612(4) -0.48252(14) 1.25217(14) 0.0956(6) Uani 1 d 1 . . F F6 1.3108(3) -0.27940(16) 1.28165(14) 0.0903(6) Uani 1 d 1 . . F F7 1.1503(2) -0.13294(13) 1.20844(15) 0.0793(5) Uani 1 d 1 . . F F8 0.7527(2) -0.13064(11) 1.33519(10) 0.0614(4) Uani 1 d 1 . . F F9 0.6012(3) 0.06618(12) 1.41872(9) 0.0641(4) Uani 1 d 1 . . F F10 0.0855(3) 0.12756(14) 1.35726(13) 0.0840(5) Uani 1 d 1 . . F F11 0.0607(3) 0.26211(16) 1.54248(13) 0.0887(5) Uani 1 d 1 . . F F12 0.4097(3) 0.42869(15) 1.63165(11) 0.0899(6) Uani 1 d 1 . . F F13 0.7807(3) 0.45872(15) 1.53611(13) 0.0954(6) Uani 1 d 1 . . F F14 0.8059(2) 0.32395(14) 1.35165(12) 0.0770(5) Uani 1 d 1 . . F C1 0.6242(4) -0.18424(16) 0.83843(16) 0.0424(5) Uani 1 d 1 . . C C2 0.7322(4) -0.27380(18) 0.82919(17) 0.0508(6) Uani 1 d 1 . . C C3 0.7864(4) -0.27982(19) 0.92257(18) 0.0546(6) Uani 1 d 1 . . C C4 0.7095(4) -0.19518(16) 0.99458(16) 0.0430(5) Uani 1 d 1 . . C C5 0.7268(3) -0.17777(16) 1.10102(15) 0.0408(5) Uani 1 d 1 . . C C6 0.6670(3) -0.09130(16) 1.17129(15) 0.0399(4) Uani 1 d 1 . . C C7 0.6819(4) -0.07033(17) 1.28057(15) 0.0432(5) Uani 1 d 1 . . C C8 0.6109(4) 0.02105(17) 1.31921(15) 0.0439(5) Uani 1 d 1 . . C C9 0.5468(3) 0.06112(16) 1.23643(15) 0.0394(4) Uani 1 d 1 . . C C10 0.4562(3) 0.15206(16) 1.24415(15) 0.0398(4) Uani 1 d 1 . . C C11 0.8140(3) -0.25825(16) 1.14288(15) 0.0414(5) Uani 1 d 1 . . C C12 0.6907(4) -0.36240(18) 1.13095(16) 0.0482(5) Uani 1 d 1 . . C C13 0.7730(5) -0.43804(18) 1.16599(18) 0.0575(6) Uani 1 d 1 . . C C14 0.9819(5) -0.4105(2) 1.21636(18) 0.0610(7) Uani 1 d 1 . . C C15 1.1075(4) -0.3075(2) 1.23030(19) 0.0583(6) Uani 1 d 1 . . C C16 1.0240(4) -0.23312(19) 1.19397(18) 0.0509(5) Uani 1 d 1 . . C C17 0.4452(3) 0.22206(16) 1.34958(15) 0.0405(5) Uani 1 d 1 . . C C18 0.2597(4) 0.20859(19) 1.40099(17) 0.0506(5) Uani 1 d 1 . . C C19 0.2466(4) 0.2769(2) 1.49576(18) 0.0565(6) Uani 1 d 1 . . C C20 0.4222(5) 0.3603(2) 1.54051(17) 0.0583(6) Uani 1 d 1 . . C C21 0.6102(4) 0.3758(2) 1.49261(18) 0.0590(6) Uani 1 d 1 . . C C22 0.6198(4) 0.30663(18) 1.39796(16) 0.0489(5) Uani 1 d 1 . . C N1 0.6157(3) -0.13761(13) 0.94028(12) 0.0419(4) Uani 1 d 1 . . N H1 0.5610 -0.0819 0.9657 0.050 Uiso 1 calc 0.50 PR . H N2 0.5844(3) -0.00948(13) 1.14789(12) 0.0398(4) Uani 1 d 1 . . N H2 0.5599 -0.0033 1.0872 0.050 Uiso 1 calc 0.50 PR . 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 F1 0.1342(14) 0.0756(10) 0.0439(8) 0.0735(10) 0.0239(8) 0.0120(7) F2 0.1388(15) 0.0868(11) 0.0552(8) 0.0855(11) 0.0242(9) 0.0239(8) F3 0.0703(9) 0.0578(8) 0.0696(9) 0.0015(7) -0.0141(7) 0.0083(7) F4 0.1458(17) 0.0415(8) 0.0833(12) 0.0054(9) -0.0053(11) 0.0186(8) F5 0.1563(18) 0.0758(11) 0.0783(11) 0.0696(12) 0.0007(11) 0.0303(9) F6 0.0681(10) 0.1116(14) 0.1034(13) 0.0419(10) -0.0119(9) 0.0367(11) F7 0.0540(9) 0.0676(10) 0.1163(14) 0.0013(7) -0.0102(8) 0.0375(9) F8 0.0890(10) 0.0621(8) 0.0450(7) 0.0396(8) 0.0020(7) 0.0183(6) F9 0.0975(11) 0.0663(9) 0.0349(7) 0.0407(8) 0.0067(7) 0.0078(6) F10 0.0615(9) 0.0894(12) 0.0792(11) -0.0064(8) 0.0186(8) 0.0008(9) F11 0.0809(11) 0.1219(15) 0.0695(10) 0.0350(10) 0.0414(9) 0.0219(10) F12 0.1286(15) 0.0932(12) 0.0419(8) 0.0449(11) 0.0167(9) -0.0092(8) F13 0.0995(13) 0.0801(11) 0.0703(11) -0.0081(10) -0.0063(9) -0.0182(9) F14 0.0612(9) 0.0841(11) 0.0681(10) -0.0024(8) 0.0192(7) 0.0019(8) C1 0.0499(12) 0.0385(10) 0.0399(11) 0.0180(9) 0.0081(9) 0.0058(8) C2 0.0731(15) 0.0475(12) 0.0389(11) 0.0323(11) 0.0148(10) 0.0080(9) C3 0.0727(16) 0.0508(13) 0.0509(13) 0.0377(12) 0.0132(11) 0.0125(10) C4 0.0513(12) 0.0400(11) 0.0410(11) 0.0201(9) 0.0070(9) 0.0086(9) C5 0.0449(11) 0.0388(10) 0.0412(11) 0.0164(9) 0.0037(9) 0.0099(9) C6 0.0437(11) 0.0381(10) 0.0389(11) 0.0133(9) 0.0024(8) 0.0094(8) C7 0.0522(12) 0.0425(11) 0.0374(10) 0.0173(9) -0.0010(9) 0.0110(9) C8 0.0536(12) 0.0470(11) 0.0311(10) 0.0165(10) 0.0029(9) 0.0064(9) C9 0.0418(11) 0.0395(10) 0.0344(10) 0.0098(8) 0.0028(8) 0.0051(8) C10 0.0464(11) 0.0366(10) 0.0364(10) 0.0142(9) 0.0073(8) 0.0055(8) C11 0.0494(12) 0.0411(11) 0.0376(10) 0.0199(9) 0.0064(9) 0.0096(8) C12 0.0603(14) 0.0440(12) 0.0379(11) 0.0139(10) 0.0027(10) 0.0058(9) C13 0.0938(19) 0.0360(11) 0.0442(12) 0.0185(12) 0.0115(12) 0.0099(9) C14 0.0934(19) 0.0579(15) 0.0453(13) 0.0451(14) 0.0100(13) 0.0157(11) C15 0.0559(14) 0.0743(17) 0.0552(14) 0.0368(13) 0.0032(11) 0.0190(12) C16 0.0501(13) 0.0508(13) 0.0567(13) 0.0177(11) 0.0062(10) 0.0181(11) C17 0.0499(12) 0.0387(10) 0.0352(10) 0.0174(9) 0.0059(9) 0.0080(8) C18 0.0510(13) 0.0523(13) 0.0467(12) 0.0130(11) 0.0076(10) 0.0089(10) C19 0.0620(15) 0.0698(16) 0.0454(13) 0.0287(13) 0.0204(11) 0.0159(12) C20 0.0823(18) 0.0614(15) 0.0336(11) 0.0344(14) 0.0078(12) 0.0029(10) C21 0.0693(16) 0.0537(14) 0.0443(13) 0.0119(12) -0.0057(12) -0.0007(11) C22 0.0520(13) 0.0509(12) 0.0422(12) 0.0138(10) 0.0091(10) 0.0073(10) N1 0.0529(10) 0.0388(9) 0.0364(9) 0.0205(8) 0.0041(7) 0.0063(7) N2 0.0493(10) 0.0374(9) 0.0350(8) 0.0189(7) 0.0045(7) 0.0070(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 F1 C2 . 1.338(3) no F2 C3 . 1.335(2) no F3 C12 . 1.343(3) no F4 C13 . 1.335(3) no F5 C14 . 1.325(3) no F6 C15 . 1.344(3) no F7 C16 . 1.337(3) no F8 C7 . 1.332(2) no F9 C8 . 1.338(2) no F10 C18 . 1.335(3) no F11 C19 . 1.340(3) no F12 C20 . 1.341(3) no F13 C21 . 1.333(3) no F14 C22 . 1.342(3) no N1 C4 . 1.367(3) yes N1 C1 . 1.369(3) yes N1 H1 . 0.8600 no N2 C6 . 1.370(2) yes N2 C9 . 1.374(3) yes N2 H2 . 0.8600 no C1 C10 2_657 1.402(3) yes C1 C2 . 1.438(3) yes C2 C3 . 1.326(3) yes C3 C4 . 1.447(3) yes C4 C5 . 1.402(3) yes C5 C6 . 1.400(3) yes C5 C11 . 1.491(3) yes C6 C7 . 1.436(3) yes C7 C8 . 1.338(3) yes C8 C9 . 1.431(3) yes C9 C10 . 1.391(3) yes C10 C1 2_657 1.402(3) no C10 C17 . 1.500(3) no C11 C16 . 1.382(3) no C11 C12 . 1.378(3) no C12 C13 . 1.371(3) no C13 C14 . 1.369(4) no C14 C15 . 1.366(4) no C15 C16 . 1.370(3) no C17 C18 . 1.374(3) no C17 C22 . 1.374(3) no C18 C19 . 1.380(3) no C19 C20 . 1.360(4) no C20 C21 . 1.362(4) no C21 C22 . 1.378(3) no