#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011868.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_2011868 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 406 _journal_page_last 408 _publ_section_title ; Superimposed saddled and ruffled distortions of the porphyrin in iodo(pyridine-N)(5,10,15,20-tetraphenylporphyrinato-\k^4^N)rhodium(III) toluene 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 'Jameson, Geoffrey B.' 'Collman, James P.' 'Boulatov, Roman' _chemical_formula_moiety 'C49 H33 I N5 Rh , C7 H8' _chemical_formula_sum 'C56 H41 I N5 Rh' _chemical_formula_iupac '[Rh (C44 H28 N4) (C5 H5 N) I] , C7 H8' _chemical_formula_weight 1013.75 _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 13.3463(3) _cell_length_b 23.46000(10) _cell_length_c 14.5584(3) _cell_angle_alpha 90 _cell_angle_beta 100.5600(10) _cell_angle_gamma 90 _cell_volume 4481.1(2) _cell_formula_units_Z 4 _cell_measurement_temperature 173.0(10) _exptl_crystal_density_diffrn 1.503 _diffrn_ambient_temperature 173.0(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_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 I1 .60874(4) .13635(2) .74910(4) .02776(16) Uani d . 1 . . I Rh .67295(5) .20420(3) .89186(4) .02008(17) Uani d . 1 . . Rh N1 .5840(5) .2695(3) .8317(4) .0223(16) Uani d U 1 . . N N2 .7865(5) .2289(3) .8247(4) .0233(16) Uani d U 1 . . N N3 .7622(4) .1402(3) .9534(4) .0208(15) Uani d U 1 . . N N4 .5591(5) .1790(3) .9582(4) .0216(16) Uani d U 1 . . N N5 .7321(5) .2578(3) 1.0045(5) .0259(17) Uani d U 1 . . N C1 .4856(6) .2814(3) .8432(6) .024(2) Uani d U 1 . . C C2 .4547(6) .3351(3) .7965(6) .032(2) Uani d U 1 . . C H2A .3911 .3523 .7906 .039 Uiso calc R 1 . . H C3 .5366(6) .3554(4) .7630(6) .034(2) Uani d U 1 . . C H3 .5402 .3899 .7325 .040 Uiso calc R 1 . . H C4 .6157(6) .3140(3) .7833(5) .0195(19) Uani d U 1 . . C C5 .7121(6) .3188(3) .7557(6) .025(2) Uani d U 1 . . C C6 .7865(6) .2763(3) .7711(5) .0214(19) Uani d U 1 . . C C7 .8734(6) .2749(4) .7256(6) .029(2) Uani d U 1 . . C H7 .8923 .3027 .6867 .035 Uiso calc R 1 . . H C8 .9230(6) .2244(4) .7508(6) .030(2) Uani d U 1 . . C H8 .9801 .2107 .7297 .036 Uiso calc R 1 . . H C9 .8699(6) .1965(3) .8161(5) .0238(19) Uani d U 1 . . C C10 .9012(6) .1474(3) .8631(5) .0225(19) Uani d U 1 . . C C11 .8558(6) .1236(3) .9329(5) .0221(19) Uani d U 1 . . C C12 .8963(6) .0791(3) .9968(5) .025(2) Uani d U 1 . . C H12 .9586 .0608 .9991 .030 Uiso calc R 1 . . H C13 .8277(6) .0683(3) 1.0534(6) .026(2) Uani d U 1 . . C H13 .8345 .0417 1.1016 .031 Uiso calc R 1 . . H C14 .7429(6) .1057(3) 1.0243(5) .0194(18) Uani d U 1 . . C C15 .6502(6) .1019(3) 1.0550(5) .0202(19) Uani d U 1 . . C C16 .5646(6) .1348(4) 1.0211(5) .0242(19) Uani d U 1 . . C C17 .4652(6) .1274(3) 1.0464(5) .025(2) Uani d U 1 . . C H17 .4479 .1003 1.0875 .030 Uiso calc R 1 . . H C18 .4024(7) .1668(4) .9994(6) .031(2) Uani d U 1 . . C H18 .3336 .1715 1.0014 .038 Uiso calc R 1 . . H C19 .4613(6) .2005(3) .9450(6) .025(2) Uani d U 1 . . C C20 .4264(6) .2488(3) .8922(6) .026(2) Uani d U 1 . . C C21 .7351(6) .3723(4) .7090(6) .026(2) Uani d U 1 . . C C22 .6854(6) .3869(3) .6202(6) .027(2) Uani d U 1 . . C H22 .6373 .3625 .5866 .033 Uiso calc R 1 . . H C23 .7083(7) .4393(4) .5811(6) .034(2) Uani d U 1 . . C H23 .6751 .4495 .5215 .040 Uiso calc R 1 . . H C24 .7797(6) .4753(4) .6309(6) .031(2) Uani d U 1 . . C H24 .7937 .5101 .6054 .037 Uiso calc R 1 . . H C25 .8298(6) .4602(4) .7170(6) .037(2) Uani d U 1 . . C H25 .8788 .4844 .7497 .044 Uiso calc R 1 . . H C26 .8088(6) .4089(4) .7569(6) .035(2) Uani d U 1 . . C H26 .8440 .3989 .8159 .042 Uiso calc R 1 . . H C31 .9898(6) .1154(3) .8383(6) .024(2) Uani d U 1 . . C C32 1.0892(6) .1363(4) .8568(6) .032(2) Uani d U 1 . . C H32 1.1032 .1707 .8882 .039 Uiso calc R 1 . . H C33 1.1674(7) .1058(4) .8287(6) .035(2) Uani d U 1 . . C H33 1.2335 .1200 .8411 .042 Uiso calc R 1 . . H C34 1.1475(7) .0546(4) .7825(6) .038(2) Uani d U 1 . . C H34 1.2000 .0345 .7632 .045 Uiso calc R 1 . . H C35 1.0496(7) .0335(4) .7651(6) .044(3) Uani d U 1 . . C H35 1.0359 -.0009 .7334 .053 Uiso calc R 1 . . H C36 .9712(7) .0631(4) .7946(6) .035(2) Uani d U 1 . . C H36 .9059 .0477 .7849 .042 Uiso calc R 1 . . H C41 .6389(6) .0590(3) 1.1278(5) .0210(19) Uani d U 1 . . C C42 .6034(6) .0044(3) 1.1022(6) .024(2) Uani d U 1 . . C H42 .5933 -.0066 1.0399 .029 Uiso calc R 1 . . H C43 .5828(6) -.0339(4) 1.1698(6) .028(2) Uani d U 1 . . C H43 .5580 -.0701 1.1519 .034 Uiso calc R 1 . . H C44 .5987(6) -.0188(4) 1.2621(6) .031(2) Uani d U 1 . . C H44 .5841 -.0442 1.3069 .038 Uiso calc R 1 . . H C45 .6363(7) .0340(4) 1.2875(6) .038(2) Uani d U 1 . . C H45 .6482 .0445 1.3502 .046 Uiso calc R 1 . . H C46 .6570(7) .0725(4) 1.2208(6) .033(2) Uani d U 1 . . C H46 .6838 .1081 1.2398 .040 Uiso calc R 1 . . H C51 .3211(7) .2694(4) .8976(7) .035(2) Uani d U 1 . . C C52 .2472(6) .2736(4) .8176(7) .035(2) Uani d U 1 . . C H52 .2626 .2633 .7601 .041 Uiso calc R 1 . . H C53 .1495(8) .2932(4) .8229(8) .053(3) Uani d U 1 . . C H53 .1011 .2972 .7685 .063 Uiso calc R 1 . . H C54 .1251(8) .3062(4) .9054(9) .058(3) Uani d U 1 . . C H54 .0590 .3177 .9079 .070 Uiso calc R 1 . . H C55 .1951(9) .3029(5) .9855(9) .067(3) Uani d U 1 . . C H55 .1773 .3127 1.0423 .080 Uiso calc R 1 . . H C56 .2962(7) .2844(4) .9821(7) .047(3) Uani d U 1 . . C H56 .3450 .2825 1.0366 .056 Uiso calc R 1 . . H C61 .6734(7) .2933(4) 1.0406(6) .040(2) Uani d U 1 . . C H61 .6039 .2936 1.0164 .048 Uiso calc R 1 . . H C62 .7103(8) .3296(5) 1.1120(7) .054(3) Uani d U 1 . . C H62 .6667 .3546 1.1349 .065 Uiso calc R 1 . . H C63 .8133(9) .3289(4) 1.1500(7) .054(3) Uani d U 1 . . C H63 .8407 .3531 1.1988 .065 Uiso calc R 1 . . H C64 .8739(8) .2907(4) 1.1126(7) .050(3) Uani d U 1 . . C H64 .9432 .2884 1.1369 .060 Uiso calc R 1 . . H C65 .8320(7) .2565(4) 1.0400(6) .038(2) Uani d U 1 . . C H65 .8737 .2316 1.0146 .045 Uiso calc R 1 . . H C71 .525(3) .5703(16) .985(3) .26(3) Uiso d PD .50 A 1 C H71C .4997 .6067 1.0010 .392 Uiso calc PR .50 A 1 H H71B .5278 .5694 .9201 .392 Uiso calc PR .50 A 1 H H71A .5918 .5642 1.0214 .392 Uiso calc PR .50 A 1 H C72 .4554(17) .5246(12) 1.0070(18) .126(13) Uiso d PD .50 . 1 C C73 .473(2) .4700(13) .983(2) .161(11) Uiso d PD .50 B 1 C H73 .5270 .4614 .9536 .193 Uiso calc PR .50 B 1 H C74 .410(2) .4290(13) 1.002(2) .181(13) Uiso d PD .50 B 1 C H74 .4218 .3916 .9860 .217 Uiso calc PR .50 B 1 H C75 .332(2) .4410(14) 1.0445(16) .199(19) Uiso d PD .50 B 1 C H75 .2892 .4119 1.0574 .238 Uiso calc PR .50 B 1 H C76 .315(2) .4946(15) 1.0681(17) .181(13) Uiso d PD .50 B 1 C H76 .2605 .5033 1.0975 .217 Uiso calc PR .50 B 1 H C77 .378(2) .5360(12) 1.0486(16) .161(11) Uiso d PD .50 B 1 C H77 .3663 .5734 1.0648 .193 Uiso calc PR .50 B 1 H C81 -.244(2) .4565(13) .9597(16) .173(17) Uiso d PD .50 C 2 C H81A -.2892 .4873 .9385 .260 Uiso calc PR .50 C 2 H H81B -.2591 .4413 1.0167 .260 Uiso calc PR .50 C 2 H H81C -.2514 .4271 .9130 .260 Uiso calc PR .50 C 2 H C82 -.1374(15) .4775(10) .9765(11) .116(11) Uiso d PD .50 . 2 C C83 -.0604(17) .4406(9) 1.0062(14) .102(10) Uiso d PD .50 D 2 C H83 -.0739 .4024 1.0160 .122 Uiso calc PR .50 D 2 H C84 .0368(17) .4602(14) 1.0215(19) .129(7) Uiso d PD .50 D 2 C H84 .0905 .4353 1.0419 .154 Uiso calc PR .50 D 2 H C85 .0557(16) .5151(13) 1.007(2) .122(12) Uiso d PD .50 D 2 C H85 .1226 .5282 1.0181 .147 Uiso calc PR .50 D 2 H C86 -.022(2) .5518(12) .9776(18) .129(7) Uiso d PD .50 D 2 C H86 -.0085 .5900 .9678 .154 Uiso calc PR .50 D 2 H C87 -.1189(16) .5322(9) .9623(13) .100(10) Uiso d PD .50 D 2 C H87 -.1727 .5570 .9418 .120 Uiso calc PR .50 D 2 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 I1 .0234(3) .0275(3) .0312(3) -.0032(3) .0020(2) -.0013(3) Rh .0151(3) .0190(4) .0263(4) -.0001(3) .0042(3) .0023(3) N1 .017(4) .023(4) .026(4) .003(3) .002(3) .004(3) N2 .025(4) .021(4) .026(4) .003(3) .011(3) .000(3) N3 .012(3) .025(4) .024(4) -.003(3) .000(3) .002(3) N4 .015(3) .026(4) .022(4) .001(3) -.001(3) .000(3) N5 .027(4) .021(4) .031(4) -.004(3) .008(3) .002(3) C1 .023(4) .012(4) .040(5) .003(3) .009(4) .005(4) C2 .024(5) .026(5) .047(5) .005(4) .007(4) .007(4) C3 .034(5) .023(5) .043(5) -.002(4) .006(4) .010(4) C4 .023(4) .015(4) .018(4) .007(3) .000(3) .003(3) C5 .018(4) .024(4) .033(5) .003(4) .005(4) .006(4) C6 .021(4) .018(4) .023(4) -.010(3) -.003(3) .003(3) C7 .020(4) .032(5) .035(5) -.004(4) .008(4) .012(4) C8 .026(5) .036(5) .029(5) .004(4) .007(4) .005(4) C9 .026(4) .022(4) .025(4) .005(4) .008(4) -.005(4) C10 .019(4) .020(4) .028(4) .002(3) .004(3) .011(4) C11 .019(4) .020(4) .028(4) -.003(3) .006(4) .007(3) C12 .018(4) .025(4) .031(5) .002(4) .002(4) .003(4) C13 .019(4) .026(5) .031(5) .001(4) -.001(4) .006(4) C14 .017(4) .027(4) .015(4) -.005(3) .003(3) -.002(3) C15 .022(4) .016(4) .022(4) -.003(3) .000(3) -.003(3) C16 .027(4) .024(4) .022(4) -.003(4) .007(3) .003(4) C17 .029(4) .024(4) .024(4) .000(4) .013(4) .006(4) C18 .026(5) .029(5) .042(5) .005(4) .013(4) .005(4) C19 .028(4) .020(4) .029(4) .001(4) .008(4) -.003(4) C20 .023(4) .025(5) .032(5) .003(4) .007(4) .001(4) C21 .028(4) .027(5) .024(4) .003(4) .005(4) -.001(4) C22 .024(4) .027(5) .033(5) .000(4) .008(4) .002(4) C23 .041(5) .030(5) .031(5) .011(4) .008(4) .008(4) C24 .028(5) .023(5) .043(5) .002(4) .010(4) .003(4) C25 .026(5) .031(5) .052(6) -.010(4) .004(4) .006(4) C26 .026(5) .033(5) .040(5) -.007(4) -.006(4) .008(4) C31 .022(4) .022(4) .029(5) .004(4) .007(4) .012(4) C32 .032(5) .029(5) .038(5) -.001(4) .011(4) .001(4) C33 .023(5) .042(5) .043(5) -.001(4) .013(4) .008(4) C34 .031(5) .045(6) .041(5) .013(4) .019(4) .019(4) C35 .044(6) .040(5) .046(5) .003(5) .007(5) -.004(4) C36 .027(5) .031(5) .049(5) .006(4) .012(4) -.004(4) C41 .017(4) .023(4) .025(4) .001(3) .008(3) .002(4) C42 .021(4) .031(5) .019(4) .001(4) .002(3) -.001(4) C43 .025(4) .021(4) .043(5) -.004(4) .017(4) .012(4) C44 .029(5) .034(5) .033(5) .008(4) .014(4) .011(4) C45 .037(5) .050(6) .029(5) .009(4) .011(4) .001(4) C46 .044(5) .030(5) .029(5) -.006(4) .013(4) .003(4) C51 .030(5) .028(5) .050(6) .002(4) .019(4) .008(4) C52 .020(4) .029(5) .054(5) .004(4) .005(4) .019(4) C53 .041(5) .037(5) .077(7) .007(5) .001(5) .015(5) C54 .035(5) .057(6) .088(7) .015(5) .025(5) .022(6) C55 .071(7) .065(7) .078(7) .007(6) .047(6) .018(6) C56 .043(5) .048(6) .053(6) .019(5) .016(5) .012(5) C61 .043(5) .040(5) .037(5) -.007(5) .010(4) -.007(4) C62 .060(6) .055(6) .046(6) .001(5) .004(5) -.011(5) C63 .070(6) .045(6) .043(6) -.013(5) .001(5) -.015(5) C64 .048(6) .050(6) .050(6) -.018(5) .001(5) -.004(5) C65 .032(5) .036(5) .045(5) -.011(4) .004(4) -.005(4) 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 I1 Rh . 2.6335(9) y Rh N3 . 2.022(6) y Rh N2 . 2.032(6) y Rh N4 . 2.032(6) y Rh N1 . 2.035(6) y Rh N5 . 2.102(7) y N1 C4 . 1.371(9) ? N1 C1 . 1.382(9) ? N2 C6 . 1.359(9) ? N2 C9 . 1.373(9) ? N3 C14 . 1.371(9) ? N3 C11 . 1.392(9) ? N4 C16 . 1.375(9) ? N4 C19 . 1.380(10) ? N5 C61 . 1.317(10) ? N5 C65 . 1.339(10) ? C1 C20 . 1.388(10) ? C1 C2 . 1.454(11) ? C2 C3 . 1.361(11) ? C2 H2A . .9300 ? C3 C4 . 1.424(11) ? C3 H3 . .9300 ? C4 C5 . 1.421(10) ? C5 C6 . 1.395(10) ? C5 C21 . 1.485(11) ? C6 C7 . 1.437(11) ? C7 C8 . 1.375(11) ? C7 H7 . .9300 ? C8 C9 . 1.442(11) ? C8 H8 . .9300 ? C9 C10 . 1.365(10) ? C10 C11 . 1.392(10) ? C10 C31 . 1.499(11) ? C11 C12 . 1.438(10) ? C12 C13 . 1.364(10) ? C12 H12 . .9300 ? C13 C14 . 1.434(10) ? C13 H13 . .9300 ? C14 C15 . 1.393(10) ? C15 C16 . 1.392(10) ? C15 C41 . 1.490(10) ? C16 C17 . 1.451(10) ? C17 C18 . 1.347(11) ? C17 H17 . .9300 ? C18 C19 . 1.449(11) ? C18 H18 . .9300 ? C19 C20 . 1.401(11) ? C20 C51 . 1.501(11) ? C21 C22 . 1.385(11) ? C21 C26 . 1.393(11) ? C22 C23 . 1.411(11) ? C22 H22 . .9300 ? C23 C24 . 1.377(12) ? C23 H23 . .9300 ? C24 C25 . 1.355(11) ? C24 H24 . .9300 ? C25 C26 . 1.387(11) ? C25 H25 . .9300 ? C26 H26 . .9300 ? C31 C36 . 1.384(11) ? C31 C32 . 1.394(11) ? C32 C33 . 1.387(11) ? C32 H32 . .9300 ? C33 C34 . 1.378(12) ? C33 H33 . .9300 ? C34 C35 . 1.377(12) ? C34 H34 . .9300 ? C35 C36 . 1.387(11) ? C35 H35 . .9300 ? C36 H36 . .9300 ? C41 C46 . 1.369(11) ? C41 C42 . 1.392(11) ? C42 C43 . 1.397(10) ? C42 H42 . .9300 ? C43 C44 . 1.369(11) ? C43 H43 . .9300 ? C44 C45 . 1.362(12) ? C44 H44 . .9300 ? C45 C46 . 1.390(11) ? C45 H45 . .9300 ? C46 H46 . .9300 ? C51 C56 . 1.377(12) ? C51 C52 . 1.386(12) ? C52 C53 . 1.397(12) ? C52 H52 . .9300 ? C53 C54 . 1.336(13) ? C53 H53 . .9300 ? C54 C55 . 1.357(14) ? C54 H54 . .9300 ? C55 C56 . 1.427(13) ? C55 H55 . .9300 ? C56 H56 . .9300 ? C61 C62 . 1.365(12) ? C61 H61 . .9300 ? C62 C63 . 1.385(14) ? C62 H62 . .9300 ? C63 C64 . 1.384(13) ? C63 H63 . .9300 ? C64 C65 . 1.363(12) ? C64 H64 . .9300 ? C65 H65 . .9300 ? C71 C72 . 1.487(19) ? C71 H71C . .9600 ? C71 H71B . .9600 ? C71 H71A . .9600 ? C72 C77 . 1.318(17) ? C72 C73 . 1.359(17) ? C73 C74 . 1.333(18) ? C73 H73 . .9300 ? C74 C75 . 1.340(18) ? C74 H74 . .9300 ? C75 C76 . 1.333(18) ? C75 H75 . .9300 ? C76 C77 . 1.348(18) ? C76 H76 . .9300 ? C77 H77 . .9300 ? C81 C82 . 1.479(18) ? C81 H81A . .9600 ? C81 H81B . .9600 ? C81 H81C . .9600 ? C82 C87 . 1.330(17) ? C82 C83 . 1.353(18) ? C83 C84 . 1.356(18) ? C83 H83 . .9300 ? C84 C85 . 1.336(17) ? C84 H84 . .9300 ? C85 C86 . 1.355(18) ? C85 H85 . .9300 ? C86 C87 . 1.355(18) ? C86 H86 . .9300 ? C87 H87 . .9300 ?