#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200577.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_2200577 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m404 _journal_page_last m406 _publ_section_title ; {\a-5,10,15:\b-20-Tetrakis[2-(chloroacetamido)phenyl]porphyrin}(methanol)- zinc(II) chloroform solvate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Ricard, David' 'Richard, Philippe' 'Boitrel, Bernard' _chemical_formula_moiety 'C53 H40 Cl4 N8 O5 Zn, C H Cl3' _chemical_formula_sum 'C54 H41 Cl7 N8 O5 Zn' _chemical_formula_iupac '[Zn (C52 H36 Cl4 N8 O4) (C H4 O)], C H Cl3' _chemical_formula_weight 1195.47 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.078(6) _cell_length_b 17.899(7) _cell_length_c 22.79(9) _cell_angle_alpha 90.00 _cell_angle_beta 105.009(2) _cell_angle_gamma 90.00 _cell_volume 515E1(2) _cell_formula_units_Z 4 _cell_measurement_temperature 110(2) _exptl_crystal_density_diffrn 1.541 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 Zn .18059(4) .19459(3) .100060(19) .01684(13) Uani d . 1 . . Zn Cl1 -.13369(10) -.02724(7) .00181(5) .0400(3) Uani d . 1 . . Cl Cl2 -.04149(11) .11479(7) -.11408(5) .0401(3) Uani d . 1 . . Cl Cl3 .42224(13) .38847(8) .16719(6) .0507(4) Uani d . 1 . . Cl Cl4 .37591(14) -.08478(11) .00903(6) .0676(5) Uani d . 1 . . Cl Cl5 .56419(19) .21015(12) .26300(11) .0952(8) Uani d . 1 . . Cl Cl6 .6849(2) .33913(15) .30878(10) .1124(10) Uani d . 1 . . Cl Cl7 .6965(2) .28012(14) .19549(12) .1072(9) Uani d . 1 . . Cl O1 -.3337(3) -.0486(3) .10310(17) .0562(11) Uani d . 1 . . O O2 -.1883(3) .27700(18) -.21841(13) .0363(8) Uani d . 1 . . O O3 .6299(6) .4503(4) .0801(3) .135(3) Uani d . 1 . . O O4 .3142(3) -.1403(3) .16143(18) .0551(11) Uani d . 1 . . O O5 .2209(2) .27919(16) .16899(12) .0226(6) Uani d . 1 . . O N1 .1751(3) .10855(18) .15861(14) .0182(7) Uani d . 1 . . N N2 .0178(3) .20617(18) .08284(14) .0176(7) Uani d . 1 . . N N3 .1756(3) .25910(19) .02443(14) .0198(7) Uani d . 1 . . N N4 .3322(3) .16170(19) .10029(14) .0199(7) Uani d . 1 . . N N5 -.1742(3) .0121(2) .12119(16) .0273(8) Uani d . 1 . . N N6 -.1173(3) .2688(2) -.11627(15) .0246(8) Uani d . 1 . . N N7 .4979(4) .3648(2) .05881(19) .0426(11) Uani d . 1 . . N N8 .4426(3) -.0679(2) .14126(16) .0311(9) Uani d . 1 . . N C1 .2593(3) .0649(2) .18932(16) .0179(8) Uani d . 1 . . C C2 .2239(3) .0163(2) .23098(17) .0197(8) Uani d . 1 . . C C3 .1207(3) .0315(2) .22560(17) .0192(8) Uani d . 1 . . C C4 .0905(3) .0897(2) .18043(16) .0174(8) Uani d . 1 . . C C5 -.0113(3) .1214(2) .16199(17) .0181(8) Uani d . 1 . . C C6 -.0447(3) .1746(2) .11593(17) .0198(8) Uani d . 1 . . C C7 -.1498(3) .2066(3) .09787(18) .0252(9) Uani d . 1 . . C C8 -.1491(3) .2575(2) .05373(18) .0248(9) Uani d . 1 . . C C9 -.0444(3) .2573(2) .04498(17) .0195(8) Uani d . 1 . . C C10 -.0094(3) .3032(2) .00349(16) .0206(8) Uani d . 1 . . C C11 .0915(3) .3021(2) -.00659(17) .0190(8) Uani d . 1 . . C C12 .1239(4) .3458(3) -.05169(19) .0264(9) Uani d . 1 . . C C13 .2258(4) .3297(3) -.04753(18) .0271(10) Uani d . 1 . . C C14 .2588(3) .2749(2) .00032(18) .0223(9) Uani d . 1 . . C C15 .3611(3) .2444(2) .01932(18) .0226(9) Uani d . 1 . . C C16 .3942(3) .1930(2) .06679(18) .0224(9) Uani d . 1 . . C C17 .5004(3) .1628(3) .0870(2) .0277(10) Uani d . 1 . . C C18 .5006(4) .1141(3) .13163(19) .0282(10) Uani d . 1 . . C C19 .3949(3) .1126(2) .13985(17) .0215(9) Uani d . 1 . . C C20 .3618(3) .0678(2) .18214(17) .0198(8) Uani d . 1 . . C C21 -.0871(3) .0995(2) .19834(18) .0207(8) Uani d . 1 . . C C22 -.0766(4) .1313(3) .25513(19) .0267(9) Uani d . 1 . . C C23 -.1439(4) .1132(3) .2909(2) .0310(10) Uani d . 1 . . C C24 -.2241(4) .0622(3) .2700(2) .0321(11) Uani d . 1 . . C C25 -.2371(3) .0289(3) .2139(2) .0288(10) Uani d . 1 . . C C26 -.1678(3) .0473(2) .17767(18) .0235(9) Uani d . 1 . . C C27 -.2514(4) -.0336(3) .0896(2) .0414(13) Uani d . 1 . . C C28 -.2300(5) -.0704(3) .0335(2) .0460(14) Uani d . 1 . . C C29 -.0872(3) .3568(2) -.03416(18) .0214(8) Uani d . 1 . . C C30 -.1074(4) .4249(3) -.0110(2) .0298(10) Uani d . 1 . . C C31 -.1747(4) .4768(3) -.0462(2) .0346(11) Uani d . 1 . . C C32 -.2231(4) .4596(3) -.1066(2) .0291(10) Uani d . 1 . . C C33 -.2057(3) .3920(2) -.13123(19) .0238(9) Uani d . 1 . . C C34 -.1385(3) .3400(2) -.09497(17) .0203(8) Uani d . 1 . . C C35 -.1417(4) .2421(2) -.17327(19) .0277(10) Uani d . 1 . . C C36 -.1056(4) .1631(3) -.18201(19) .0331(11) Uani d . 1 . . C C37 .4386(3) .2695(3) -.01499(19) .0264(9) Uani d . 1 . . C C38 .4413(4) .2340(3) -.0687(2) .0324(10) Uani d . 1 . . C C39 .5086(4) .2594(3) -.1028(2) .0397(13) Uani d . 1 . . C C40 .5739(4) .3187(3) -.0823(2) .0431(13) Uani d . 1 . . C C41 .5750(4) .3558(3) -.0295(2) .0410(12) Uani d . 1 . . C C42 .5056(4) .3304(3) .0046(2) .0333(11) Uani d . 1 . . C C43 .5547(6) .4195(4) .0916(3) .077(2) Uani d . 1 . . C C44 .5208(7) .4452(4) .1480(3) .083(3) Uani d . 1 . . C C45 .4425(3) .0193(2) .22421(18) .0223(9) Uani d . 1 . . C C46 .4768(3) .0357(2) .28542(19) .0255(9) Uani d . 1 . . C C47 .5477(4) -.0098(3) .3253(2) .0284(10) Uani d . 1 . . C C48 .5872(4) -.0731(3) .3047(2) .0286(10) Uani d . 1 . . C C49 .5540(4) -.0913(3) .2432(2) .0304(10) Uani d . 1 . . C C50 .4818(3) -.0459(2) .20367(18) .0238(9) Uani d . 1 . . C C51 .3562(4) -.1117(3) .1252(2) .0393(12) Uani d . 1 . . C C52 .3084(5) -.1264(4) .0585(2) .0539(16) Uani d . 1 . . C C53 .1425(4) .3309(3) .1765(2) .0404(13) Uani d . 1 . . C C54 .6770(7) .2590(4) .2656(5) .092(3) Uani d . 1 . . C H5O .2554 .2580 .2049 .027 Uiso d R 1 . . H H5N -.1232 .0240 .1025 .033 Uiso d R 1 . . H H6N -.0605 .2393 -.0919 .029 Uiso d R 1 . . H H7N .4416 .3436 .0737 .051 Uiso d R 1 . . H H8N .4734 -.0454 .1154 .037 Uiso d R 1 . . H H2 .2648 -.0189 .2567 .024 Uiso calc R 1 . . H H3 .0773 .0088 .2469 .023 Uiso calc R 1 . . H H7 -.2067 .1946 .1135 .030 Uiso calc R 1 . . H H8 -.2058 .2868 .0331 .030 Uiso calc R 1 . . H H12 .0818 .3792 -.0788 .032 Uiso calc R 1 . . H H13 .2674 .3499 -.0710 .033 Uiso calc R 1 . . H H17 .5577 .1750 .0718 .033 Uiso calc R 1 . . H H18 .5583 .0864 .1533 .034 Uiso calc R 1 . . H H22 -.0228 .1658 .2696 .032 Uiso calc R 1 . . H H23 -.1350 .1353 .3288 .037 Uiso calc R 1 . . H H24 -.2697 .0503 .2938 .039 Uiso calc R 1 . . H H25 -.2912 -.0055 .2000 .035 Uiso calc R 1 . . H H28A -.2962 -.0725 .0022 .055 Uiso calc R 1 . . H H28B -.2078 -.1215 .0438 .055 Uiso calc R 1 . . H H30 -.0750 .4361 .0294 .036 Uiso calc R 1 . . H H31 -.1874 .5224 -.0298 .041 Uiso calc R 1 . . H H32 -.2680 .4943 -.1307 .035 Uiso calc R 1 . . H H33 -.2384 .3811 -.1716 .029 Uiso calc R 1 . . H H36A -.0574 .1653 -.2080 .040 Uiso calc R 1 . . H H36B -.1668 .1342 -.2032 .040 Uiso calc R 1 . . H H38 .3979 .1929 -.0820 .039 Uiso calc R 1 . . H H39 .5092 .2361 -.1392 .048 Uiso calc R 1 . . H H40 .6194 .3346 -.1052 .052 Uiso calc R 1 . . H H41 .6199 .3962 -.0165 .049 Uiso calc R 1 . . H H44A .4941 .4959 .1413 .100 Uiso calc R 1 . . H H44B .5828 .4462 .1823 .100 Uiso calc R 1 . . H H46 .4516 .0785 .3002 .031 Uiso calc R 1 . . H H47 .5689 .0023 .3664 .034 Uiso calc R 1 . . H H48 .6354 -.1033 .3315 .034 Uiso calc R 1 . . H H49 .5803 -.1338 .2287 .036 Uiso calc R 1 . . H H52A .2360 -.1083 .0479 .065 Uiso calc R 1 . . H H52B .3061 -.1799 .0519 .065 Uiso calc R 1 . . H H53A .1492 .3585 .2121 .048 Uiso d R 1 . . H H53B .0779 .3022 .1743 .048 Uiso d R 1 . . H H53C .1295 .3645 .1421 .048 Uiso d R 1 . . H H54 .7362 .2271 .2863 .110 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 Zn .0146(2) .0212(2) .0141(2) .00009(19) .00265(16) .00104(18) Cl1 .0427(7) .0485(8) .0281(6) .0024(6) .0078(5) -.0058(5) Cl2 .0504(8) .0312(6) .0332(6) .0109(5) .0011(5) -.0038(5) Cl3 .0693(10) .0421(8) .0432(7) -.0021(7) .0192(7) -.0106(6) Cl4 .0629(10) .1104(14) .0281(7) .0351(10) .0094(6) -.0021(7) Cl5 .1065(17) .0740(13) .1310(18) -.0452(12) .0775(15) -.0468(12) Cl6 .145(2) .1125(18) .0733(13) -.0725(17) .0163(14) -.0197(13) Cl7 .1147(19) .1098(17) .1280(19) -.0586(15) .0870(16) -.0549(15) O1 .046(2) .080(3) .043(2) -.034(2) .0122(18) -.012(2) O2 .051(2) .0320(18) .0181(15) -.0016(16) -.0054(14) -.0002(14) O3 .141(6) .168(7) .113(5) -.122(6) .067(4) -.068(5) O4 .041(2) .078(3) .047(2) -.020(2) .0123(18) -.018(2) O5 .0256(16) .0222(15) .0173(13) .0020(12) .0005(12) .0022(11) N1 .0174(17) .0210(17) .0157(15) .0000(14) .0032(13) -.0015(13) N2 .0167(17) .0200(18) .0154(15) -.0004(13) .0030(13) .0013(13) N3 .0195(18) .0235(18) .0151(15) .0004(14) .0021(13) .0015(13) N4 .0186(18) .0227(18) .0181(16) -.0005(14) .0041(13) .0030(14) N5 .0229(19) .035(2) .0241(18) -.0070(16) .0065(15) -.0034(16) N6 .029(2) .0219(19) .0190(17) .0051(15) .0000(14) .0011(14) N7 .044(3) .046(3) .040(2) -.021(2) .015(2) -.007(2) N8 .036(2) .033(2) .0249(18) .0086(18) .0085(16) .0010(16) C1 .016(2) .021(2) .0152(17) .0016(16) .0019(15) -.0025(15) C2 .023(2) .018(2) .0177(18) .0028(16) .0048(16) -.0010(16) C3 .022(2) .017(2) .0190(19) -.0045(16) .0061(16) -.0003(15) C4 .019(2) .017(2) .0154(17) -.0045(15) .0029(15) -.0018(15) C5 .0159(19) .023(2) .0163(18) -.0006(16) .0050(15) -.0020(16) C6 .017(2) .027(2) .0152(18) -.0001(16) .0035(15) -.0036(16) C7 .016(2) .037(3) .022(2) .0029(18) .0036(16) .0043(18) C8 .021(2) .031(2) .020(2) .0051(18) .0027(17) -.0002(17) C9 .016(2) .026(2) .0152(18) .0014(16) .0007(15) -.0023(16) C10 .022(2) .024(2) .0119(17) -.0009(17) -.0017(15) -.0050(16) C11 .018(2) .020(2) .0159(17) .0011(16) -.0005(15) .0016(16) C12 .027(2) .031(2) .022(2) .0024(19) .0070(17) .0068(18) C13 .028(2) .035(2) .019(2) -.0019(19) .0068(17) .0087(18) C14 .022(2) .026(2) .0199(19) -.0018(17) .0063(16) .0044(17) C15 .022(2) .026(2) .0199(19) -.0016(17) .0058(16) .0002(17) C16 .019(2) .029(2) .0193(19) -.0036(18) .0063(16) -.0001(17) C17 .019(2) .035(3) .030(2) .0041(19) .0096(18) .0060(19) C18 .021(2) .036(3) .028(2) .0092(19) .0067(18) .0081(19) C19 .018(2) .029(2) .0166(18) .0012(17) .0035(15) .0015(17) C20 .019(2) .022(2) .0185(18) .0030(16) .0055(16) .0006(16) C21 .015(2) .026(2) .0208(19) .0020(16) .0037(16) .0033(16) C22 .026(2) .032(2) .024(2) -.0025(19) .0100(18) -.0006(18) C23 .031(3) .040(3) .025(2) .003(2) .0141(19) -.003(2) C24 .025(2) .044(3) .031(2) .003(2) .0144(19) .006(2) C25 .017(2) .037(3) .032(2) -.0007(19) .0063(18) .007(2) C26 .019(2) .027(2) .024(2) .0021(17) .0046(17) .0050(17) C27 .041(3) .051(3) .029(2) -.017(3) .004(2) -.002(2) C28 .051(3) .048(3) .035(3) -.016(3) .004(2) -.013(2) C29 .019(2) .025(2) .0197(19) .0016(17) .0048(16) .0044(17) C30 .034(3) .028(2) .023(2) .002(2) .0012(19) -.0047(18) C31 .041(3) .025(2) .035(3) .009(2) .005(2) -.003(2) C32 .027(2) .029(2) .031(2) .0056(19) .0062(19) .0096(19) C33 .020(2) .026(2) .023(2) -.0042(17) .0013(16) .0018(17) C34 .021(2) .022(2) .0168(18) -.0018(17) .0037(16) -.0002(16) C35 .030(2) .027(2) .025(2) -.0056(19) .0049(18) -.0041(18) C36 .041(3) .033(3) .022(2) .003(2) .003(2) -.0012(19) C37 .020(2) .034(3) .026(2) .0017(19) .0081(17) .0092(19) C38 .034(3) .036(3) .028(2) .005(2) .010(2) .007(2) C39 .045(3) .047(3) .033(3) .012(3) .022(2) .012(2) C40 .028(3) .057(4) .049(3) .004(2) .018(2) .024(3) C41 .024(3) .054(3) .046(3) -.006(2) .011(2) .012(3) C42 .023(2) .037(3) .038(3) -.004(2) .006(2) .011(2) C43 .081(5) .087(5) .071(5) -.056(5) .031(4) -.021(4) C44 .117(7) .072(5) .067(4) -.054(5) .036(4) -.037(4) C45 .015(2) .030(2) .024(2) .0027(17) .0082(16) .0053(17) C46 .024(2) .028(2) .025(2) .0033(18) .0059(17) .0010(18) C47 .028(2) .032(2) .024(2) -.0014(19) .0033(18) .0045(19) C48 .024(2) .030(2) .029(2) .0043(19) .0013(18) .0102(19) C49 .024(2) .030(3) .035(2) .0058(19) .0053(19) .005(2) C50 .021(2) .026(2) .023(2) .0030(18) .0040(17) .0035(17) C51 .035(3) .046(3) .034(3) .008(2) .003(2) -.008(2) C52 .053(4) .064(4) .038(3) .015(3) -.001(3) -.011(3) C53 .042(3) .033(3) .039(3) .007(2) -.003(2) -.016(2) C54 .068(5) .053(4) .168(9) .017(4) .055(6) .020(5) 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 Zn N1 . 2.051(5) yes Zn N2 . 2.072(3) yes Zn N3 . 2.062(7) yes Zn N4 . 2.067(4) yes Zn O5 . 2.147(5) yes Cl1 C28 . 1.781(6) ? Cl2 C36 . 1.782(7) ? Cl3 C44 . 1.782(7) ? Cl4 C52 . 1.767(8) ? Cl5 C54 . 1.703(8) ? Cl6 C54 . 1.727(9) ? Cl7 C54 . 1.724(12) ? O1 C27 . 1.223(6) ? O2 C35 . 1.223(6) ? O3 C43 . 1.214(8) ? O4 C51 . 1.217(7) ? O5 C53 . 1.425(6) ? N1 C1 . 1.384(5) ? N1 C4 . 1.367(5) ? N2 C6 . 1.370(6) ? N2 C9 . 1.371(5) ? N3 C11 . 1.378(5) ? N3 C14 . 1.370(5) ? N4 C16 . 1.369(6) ? N4 C19 . 1.369(6) ? N5 C26 . 1.416(7) ? N5 C27 . 1.353(6) ? N6 C34 . 1.416(5) ? N6 C35 . 1.343(7) ? N7 C42 . 1.406(8) ? N7 C43 . 1.335(8) ? N8 C50 . 1.437(7) ? N8 C51 . 1.346(7) ? C1 C2 . 1.449(6) ? C1 C20 . 1.392(6) ? C2 C3 . 1.351(6) ? C3 C4 . 1.445(6) ? C4 C5 . 1.408(6) ? C5 C6 . 1.399(6) ? C5 C21 . 1.500(6) ? C6 C7 . 1.447(6) ? C7 C8 . 1.359(7) ? C8 C9 . 1.434(6) ? C9 C10 . 1.416(6) ? C10 C11 . 1.396(6) ? C10 C29 . 1.496(6) ? C11 C12 . 1.440(7) ? C12 C13 . 1.343(6) ? C13 C14 . 1.446(7) ? C14 C15 . 1.406(6) ? C15 C16 . 1.401(7) ? C15 C37 . 1.500(6) ? C16 C17 . 1.449(6) ? C17 C18 . 1.339(7) ? C18 C19 . 1.443(6) ? C19 C20 . 1.406(6) ? C20 C45 . 1.504(6) ? C21 C22 . 1.388(7) ? C21 C26 . 1.396(6) ? C22 C23 . 1.383(6) ? C23 C24 . 1.379(7) ? C24 C25 . 1.380(8) ? C25 C26 . 1.414(6) ? C27 C28 . 1.528(9) ? C29 C30 . 1.381(6) ? C29 C34 . 1.407(7) ? C30 C31 . 1.384(7) ? C31 C32 . 1.393(8) ? C32 C33 . 1.378(6) ? C33 C34 . 1.395(6) ? C35 C36 . 1.520(7) ? C37 C38 . 1.389(8) ? C37 C42 . 1.398(7) ? C38 C39 . 1.393(7) ? C39 C40 . 1.367(8) ? C40 C41 . 1.372(9) ? C41 C42 . 1.414(7) ? C43 C44 . 1.534(11) ? C45 C46 . 1.382(8) ? C45 C50 . 1.403(6) ? C46 C47 . 1.385(6) ? C47 C48 . 1.376(7) ? C48 C49 . 1.394(8) ? C49 C50 . 1.387(6) ? C51 C52 . 1.509(9) ? _cod_database_code 2200577