#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200762.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_2200762 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m564 _journal_page_last m565 _publ_section_title ; Bis(2-naphthoxy)[5,10,15,20-tetratolylporphyrinato]tin(IV) ; loop_ _publ_author_name 'Fallon, Gary D.' 'Lee, Marcia A.-P.' 'Langford, Steven J.' _chemical_formula_moiety 'C68 H50 N4 O2 Sn1' _chemical_formula_sum 'C68 H50 N4 O2 Sn' _[local]_cod_chemical_formula_sum_orig 'C68 H50 N4 O2 Sn1' _chemical_formula_iupac '[Sn (C48 H36 N4) (C10 H7 O)2]' _chemical_formula_weight 1073.9 _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 11.1660(10) _cell_length_b 11.4090(10) _cell_length_c 11.7240(10) _cell_angle_alpha 107.630(10) _cell_angle_beta 110.440(10) _cell_angle_gamma 96.680(10) _cell_volume 1291.9(2) _cell_formula_units_Z 1 _cell_measurement_temperature 123(2) _exptl_crystal_density_diffrn 1.380 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 Sn1 0 0 0 .01824(5) Uani d S 1 . . Sn N1 -.09294(12) .10571(12) .10760(13) .0201(3) Uani d . 1 . . N N2 .12224(13) .16941(12) .02873(13) .0200(3) Uani d . 1 . . N O1 .13203(11) -.01015(10) .16897(11) .0253(2) Uani d . 1 . . O C1 -.18972(15) .05450(15) .13833(15) .0216(3) Uani d . 1 . . C C2 -.21889(16) .15798(15) .22235(16) .0243(3) Uani d . 1 . . C C3 -.13951(16) .26798(15) .24093(16) .0244(3) Uani d . 1 . . C C4 -.05931(15) .23559(14) .16845(15) .0207(3) Uani d . 1 . . C C5 .03783(15) .32111(14) .16307(15) .0208(3) Uani d . 1 . . C C6 .12194(15) .28994(14) .09942(15) .0208(3) Uani d . 1 . . C C7 .22343(16) .37823(15) .09692(16) .0245(3) Uani d . 1 . . C C8 .28174(16) .31009(15) .02499(16) .0247(3) Uani d . 1 . . C C9 .21879(15) .17767(14) -.01794(15) .0209(3) Uani d . 1 . . C C10 .24979(15) .07532(15) -.09571(15) .0216(3) Uani d . 1 . . C C11 .05453(16) .46024(14) .23231(16) .0221(3) Uani d . 1 . . C C12 .1434(2) .52376(16) .36134(18) .0320(4) Uani d . 1 . . C C13 .1598(2) .65334(17) .42211(18) .0341(4) Uani d . 1 . . C C14 .08899(19) .72151(15) .35643(18) .0295(4) Uani d . 1 . . C C15 .0016(2) .65816(18) .2284(2) .0388(4) Uani d . 1 . . C C16 -.0161(2) .52828(17) .16602(19) .0354(4) Uani d . 1 . . C C17 .1071(2) .86245(17) .4217(2) .0438(5) Uani d . 1 . . C C18 .35719(16) .10843(15) -.13811(16) .0230(3) Uani d . 1 . . C C19 .32736(19) .1090(2) -.2624(2) .0357(4) Uani d . 1 . . C C20 .4269(2) .1375(2) -.3027(2) .0411(5) Uani d . 1 . . C C21 .55772(19) .16866(18) -.2186(2) .0339(4) Uani d . 1 . . C C22 .5874(2) .1689(3) -.0949(2) .0490(6) Uani d . 1 . . C C23 .48863(19) .1394(2) -.0539(2) .0450(5) Uani d . 1 . . C C24 .6658(2) .2015(2) -.2615(3) .0489(6) Uani d . 1 . . C C25 .20922(16) .09525(15) .27362(16) .0235(3) Uani d . 1 . . C C26 .16602(16) .15453(15) .36735(16) .0236(3) Uani d . 1 . . C C27 .24725(16) .26581(15) .47652(16) .0245(3) Uani d . 1 . . C C28 .20355(18) .32917(17) .57366(18) .0305(4) Uani d . 1 . . C C29 .2843(2) .43609(19) .67819(19) .0393(4) Uani d . 1 . . C C30 .4115(2) .4865(2) .6906(2) .0451(5) Uani d . 1 . . C C31 .4566(2) .42819(19) .6007(2) .0390(4) Uani d . 1 . . C C32 .37654(17) .31603(17) .49018(17) .0289(4) Uani d . 1 . . C C33 .41992(17) .25144(19) .39411(19) .0330(4) Uani d . 1 . . C C34 .33944(17) .14439(18) .28950(18) .0296(4) Uani d . 1 . . C H2 -.2823 .1506 .2583 .029 Uiso calc R 1 . . H H3 -.1373 .3512 .2924 .029 Uiso calc R 1 . . H H7 .2456 .468 .1382 .029 Uiso calc R 1 . . H H8 .3515 .3437 .0063 .03 Uiso calc R 1 . . H H12 .1933 .4787 .4084 .038 Uiso calc R 1 . . H H13 .221 .6958 .5107 .041 Uiso calc R 1 . . H H15 -.0477 .7036 .1814 .047 Uiso calc R 1 . . H H16 -.0771 .4863 .0773 .042 Uiso calc R 1 . . H H17A .0674 .8977 .355 .066 Uiso calc R 1 . . H H17B .2015 .9041 .4695 .066 Uiso calc R 1 . . H H17C .0643 .8769 .4831 .066 Uiso calc R 1 . . H H19 .2377 .0897 -.3214 .043 Uiso calc R 1 . . H H20 .4042 .1354 -.3894 .049 Uiso calc R 1 . . H H22 .6773 .1895 -.0358 .059 Uiso calc R 1 . . H H23 .5118 .1406 .0326 .054 Uiso calc R 1 . . H H24A .6898 .2935 -.2392 .073 Uiso calc R 1 . . H H24B .6345 .1578 -.3564 .073 Uiso calc R 1 . . H H24C .7432 .1746 -.2167 .073 Uiso calc R 1 . . H H26 .0802 .1203 .3587 .028 Uiso calc R 1 . . H H28 .1175 .2968 .5657 .037 Uiso calc R 1 . . H H29 .2543 .4767 .7429 .047 Uiso calc R 1 . . H H30 .466 .5619 .7626 .054 Uiso calc R 1 . . H H31 .5432 .4626 .6114 .047 Uiso calc R 1 . . H H33 .5064 .283 .4025 .04 Uiso calc R 1 . . H H34 .3709 .1024 .2267 .035 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 Sn1 .01673(8) .01371(7) .02231(8) .00245(5) .00963(6) .00252(5) N1 .0182(6) .0158(6) .0248(7) .0040(5) .0109(5) .0029(5) N2 .0193(6) .0152(6) .0243(7) .0026(5) .0108(5) .0039(5) O1 .0261(6) .0176(5) .0252(6) .0051(4) .0061(5) .0042(4) C1 .0195(7) .0212(7) .0239(8) .0054(6) .0113(6) .0049(6) C2 .0257(8) .0213(7) .0278(8) .0073(6) .0158(7) .0054(6) C3 .0276(8) .0190(7) .0274(8) .0074(6) .0149(7) .0045(6) C4 .0219(7) .0169(7) .0224(8) .0064(6) .0098(6) .0043(6) C5 .0230(7) .0155(7) .0215(7) .0047(6) .0086(6) .0041(6) C6 .0213(7) .0147(7) .0226(8) .0024(6) .0079(6) .0039(6) C7 .0259(8) .0164(7) .0285(8) .0013(6) .0124(7) .0045(6) C8 .0233(8) .0192(7) .0290(8) .0002(6) .0123(7) .0055(6) C9 .0184(7) .0187(7) .0233(8) .0019(6) .0090(6) .0053(6) C10 .0181(7) .0213(7) .0240(8) .0037(6) .0098(6) .0056(6) C11 .0257(8) .0155(7) .0265(8) .0043(6) .0148(6) .0050(6) C12 .0448(10) .0207(8) .0276(9) .0094(7) .0125(8) .0071(7) C13 .0461(11) .0215(8) .0280(9) .0035(7) .0154(8) .0018(7) C14 .0394(10) .0167(7) .0411(10) .0056(7) .0287(8) .0084(7) C15 .0483(12) .0250(9) .0445(11) .0170(8) .0164(9) .0145(8) C16 .0403(10) .0246(9) .0321(10) .0116(8) .0070(8) .0061(7) C17 .0624(14) .0178(8) .0592(13) .0081(9) .0387(11) .0092(8) C18 .0212(7) .0182(7) .0298(8) .0038(6) .0137(6) .0054(6) C19 .0267(9) .0466(11) .0421(11) .0087(8) .0150(8) .0265(9) C20 .0378(10) .0564(13) .0500(12) .0165(9) .0247(9) .0376(11) C21 .0338(9) .0314(9) .0554(12) .0151(8) .0299(9) .0247(9) C22 .0208(9) .0813(17) .0484(13) .0085(10) .0154(9) .0282(12) C23 .0239(9) .0787(16) .0320(10) .0060(10) .0124(8) .0210(10) C24 .0424(12) .0581(14) .0836(17) .0251(10) .0452(12) .0479(13) C25 .0227(7) .0186(7) .0249(8) .0039(6) .0059(6) .0075(6) C26 .0203(7) .0212(7) .0280(8) .0024(6) .0085(6) .0098(6) C27 .0263(8) .0204(7) .0248(8) .0046(6) .0085(6) .0086(6) C28 .0314(9) .0281(9) .0320(9) .0066(7) .0129(7) .0113(7) C29 .0524(12) .0316(10) .0293(10) .0117(9) .0162(9) .0049(8) C30 .0504(12) .0298(10) .0317(10) -.0038(9) .0045(9) -.0005(8) C31 .0306(9) .0338(10) .0371(11) -.0078(8) .0045(8) .0088(8) C32 .0269(8) .0256(8) .0288(9) .0002(7) .0071(7) .0101(7) C33 .0210(8) .0388(10) .0360(10) .0004(7) .0104(7) .0137(8) C34 .0250(8) .0339(9) .0298(9) .0076(7) .0125(7) .0099(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 Sn1 O1 2 2.0616(12) no Sn1 O1 . 2.0616(12) ? Sn1 N2 2 2.0936(13) no Sn1 N2 . 2.0936(13) ? Sn1 N1 2 2.0993(12) no Sn1 N1 . 2.0993(12) ? N1 C4 . 1.3743(19) ? N1 C1 . 1.375(2) ? N2 C9 . 1.3748(19) ? N2 C6 . 1.3749(19) ? O1 C25 . 1.3494(19) ? C1 C10 2 1.407(2) ? C1 C2 . 1.442(2) ? C2 C3 . 1.360(2) ? C3 C4 . 1.442(2) ? C4 C5 . 1.404(2) ? C5 C6 . 1.404(2) ? C5 C11 . 1.503(2) ? C6 C7 . 1.441(2) ? C7 C8 . 1.358(2) ? C8 C9 . 1.441(2) ? C9 C10 . 1.409(2) ? C10 C1 2 1.407(2) no C10 C18 . 1.501(2) ? C11 C16 . 1.381(2) no C11 C12 . 1.385(2) no C12 C13 . 1.391(2) no C13 C14 . 1.380(3) no C14 C15 . 1.372(3) no C14 C17 . 1.511(2) no C15 C16 . 1.394(3) no C18 C19 . 1.380(3) no C18 C23 . 1.382(3) no C19 C20 . 1.392(3) no C20 C21 . 1.376(3) no C21 C22 . 1.369(3) no C21 C24 . 1.511(2) no C22 C23 . 1.394(3) no C25 C26 . 1.376(2) no C25 C34 . 1.422(2) no C26 C27 . 1.418(2) no C27 C32 . 1.424(2) no C27 C28 . 1.424(2) no C28 C29 . 1.367(3) no C29 C30 . 1.409(3) no C30 C31 . 1.353(3) no C31 C32 . 1.427(3) no C32 C33 . 1.417(3) no C33 C34 . 1.368(3) no C2 H2 . .95 no C3 H3 . .95 no C7 H7 . .95 no C8 H8 . .95 no C12 H12 . .95 no C13 H13 . .95 no C15 H15 . .95 no C16 H16 . .95 no C17 H17A . .98 no C17 H17B . .98 no C17 H17C . .98 no C19 H19 . .95 no C20 H20 . .95 no C22 H22 . .95 no C23 H23 . .95 no C24 H24A . .98 no C24 H24B . .98 no C24 H24C . .98 no C26 H26 . .95 no C28 H28 . .95 no C29 H29 . .95 no C30 H30 . .95 no C31 H31 . .95 no C33 H33 . .95 no C34 H34 . .95 no _cod_database_code 2200762