#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200634.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_2200634 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m478 _journal_page_last m479 _publ_section_title ; [5,15-Bis(4-pyridyl)-2,8,12,18-tetra-n-butyl-3,7,13,17- tetramethylporphyrinato]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 'Wild, Kirstie Y.' 'Therrien, Bruno' 'Plieger, Paul G.' 'Officer, David L.' 'Burrell, Anthony K.' _chemical_formula_moiety 'C50 H58 N6 Zn, C H Cl3' _chemical_formula_sum 'C51 H59 Cl3 N6 Zn' _chemical_formula_iupac '[Zn (C50 H58 N6)], C H Cl3' _chemical_formula_weight 927.76 _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 17.8146(2) _cell_length_b 13.1650(2) _cell_length_c 20.2171(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.840(10) _cell_angle_gamma 90.00 _cell_volume 4741.00(13) _cell_formula_units_Z 4 _cell_measurement_temperature 203(2) _exptl_crystal_density_diffrn 1.300 _diffrn_ambient_temperature 203(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 Zn .60265(3) .09136(3) .87486(2) .02432(13) Uani d . 1 . . Zn N1 .59162(18) .0451(2) .77638(16) .0275(7) Uani d . 1 . . N N2 .67608(18) -.0304(2) .88531(15) .0255(7) Uani d . 1 . . N N3 .58646(18) .0988(3) .97568(16) .0276(7) Uani d . 1 . . N N4 .51031(18) .1856(2) .86596(16) .0257(7) Uani d . 1 . . N N5 .81503(18) -.2932(2) .65123(16) .0275(7) Uani d . 1 . . N N15 .3798(3) .4412(3) 1.1122(2) .0583(13) Uani d . 1 . . N C1 .5463(2) .0939(3) .73144(19) .0271(8) Uani d . 1 . . C C2 .5573(2) .0530(3) .6659(2) .0316(9) Uani d . 1 A . C C3 .6100(2) -.0206(3) .6716(2) .0342(10) Uani d . 1 . . C C4 .6331(2) -.0241(3) .7417(2) .0285(9) Uani d . 1 . . C C5 .6896(2) -.0858(3) .77056(19) .0266(8) Uani d . 1 . . C C6 .7118(2) -.0865(3) .8377(2) .0272(8) Uani d . 1 . . C C7 .7731(2) -.1447(3) .8688(2) .0290(9) Uani d . 1 . . C C8 .7710(2) -.1234(3) .9344(2) .0303(9) Uani d . 1 . . C C9 .7101(2) -.0541(3) .9445(2) .0277(9) Uani d . 1 . . C C10 .6836(2) -.0250(3) 1.0060(2) .0301(9) Uani d . 1 . . C H10 .7091 -.0530 1.0428 .036 Uiso calc R 1 . . H C11 .6245(2) .0397(3) 1.02050(19) .0286(9) Uani d . 1 . . C C12 .5972(2) .0571(3) 1.0867(2) .0327(10) Uani d . 1 . . C C13 .5445(2) .1315(3) 1.0822(2) .0326(10) Uani d . 1 . . C C14 .5371(2) .1571(3) 1.01127(19) .0281(9) Uani d . 1 . . C C15 .4893(2) .2301(3) .9824(2) .0284(9) Uani d . 1 . . C C16 .4756(2) .2435(3) .9140(2) .0277(9) Uani d . 1 . . C C17 .4242(2) .3153(3) .8813(2) .0327(10) Uani d . 1 . . C C18 .4285(2) .2988(3) .8151(2) .0306(9) Uani d . 1 . . C C19 .4813(2) .2166(3) .8062(2) .0281(9) Uani d . 1 . . C C20 .4980(2) .1734(3) .7457(2) .0296(9) Uani d . 1 . . C H20 .4729 .2020 .7090 .036 Uiso calc R 1 . . H C21 .5154(3) .0867(4) .6050(2) .0424(11) Uani d . 1 . . C H21A .5510 .0973 .5691 .051 Uiso calc PR .408(19) A 1 H H21B .4906 .1517 .6137 .051 Uiso calc PR .408(19) A 1 H H21C .5411 .0603 .5660 .051 Uiso calc PR .592(19) A 2 H H21D .5168 .1611 .6027 .051 Uiso calc PR .592(19) A 2 H C22A .4577(10) .0101(16) .5836(8) .055(5) Uani d P .408(19) A 1 C H22A .4352 .0322 .5415 .066 Uiso calc PR .408(19) A 1 H H22B .4829 -.0549 .5759 .066 Uiso calc PR .408(19) A 1 H C23A .3967(9) -.0060(17) .6322(9) .066(6) Uani d P .408(19) A 1 C H23A .3694 .0576 .6390 .079 Uiso calc PR .408(19) A 1 H H23B .4183 -.0274 .6748 .079 Uiso calc PR .408(19) A 1 H C22B .4301(7) .0506(10) .6022(6) .050(3) Uani d P .592(19) A 2 C H22C .4035 .0798 .6398 .060 Uiso calc PR .592(19) A 2 H H22D .4063 .0764 .5615 .060 Uiso calc PR .592(19) A 2 H C23B .4221(7) -.0641(10) .6039(7) .066(4) Uani d P .592(19) A 2 C H23C .4459 -.0940 .5651 .079 Uiso calc PR .592(19) A 2 H H23D .4474 -.0911 .6436 .079 Uiso calc PR .592(19) A 2 H C24 .3399(4) -.0923(6) .6045(4) .106(3) Uani d . 1 . . C H24A .3562 -.1150 .5614 .158 Uiso calc PR .408(19) A 1 H H24B .2896 -.0643 .6007 .158 Uiso calc PR .408(19) A 1 H H24C .3396 -.1494 .6349 .158 Uiso calc PR .408(19) A 1 H H24D .3111 -.0420 .5799 .158 Uiso calc PR .592(19) A 2 H H24E .3227 -.0945 .6498 .158 Uiso calc PR .592(19) A 2 H H24F .3330 -.1585 .5842 .158 Uiso calc PR .592(19) A 2 H C31 .6376(3) -.0827(5) .6143(2) .0606(16) Uani d . 1 . . C H31A .6100 -.0638 .5744 .091 Uiso calc R 1 . . H H31B .6297 -.1543 .6233 .091 Uiso calc R 1 . . H H31C .6907 -.0701 .6082 .091 Uiso calc R 1 . . H C51 .7311(2) -.1561(3) .72602(19) .0262(9) Uani d . 1 . . C C52 .7951(2) -.1255(3) .6933(2) .0312(10) Uani d . 1 . . C H52 .8112 -.0576 .6956 .037 Uiso calc R 1 . . H C53 .8351(2) -.1957(3) .6574(2) .0307(9) Uani d . 1 . . C H53 .8788 -.1739 .6362 .037 Uiso calc R 1 . . H C54 .7511(2) -.3214(3) .6802(2) .0356(10) Uani d . 1 . . C H54 .7344 -.3886 .6746 .043 Uiso calc R 1 . . H C55 .7084(2) -.2561(3) .7179(2) .0349(10) Uani d . 1 . . C H55 .6644 -.2794 .7380 .042 Uiso calc R 1 . . H C71 .8303(3) -.2148(4) .8388(2) .0443(12) Uani d . 1 . . C H71A .8648 -.2384 .8731 .066 Uiso calc R 1 . . H H71B .8580 -.1786 .8053 .066 Uiso calc R 1 . . H H71C .8049 -.2726 .8189 .066 Uiso calc R 1 . . H C81 .8247(3) -.1589(4) .9879(2) .0439(12) Uani d . 1 . . C H81A .8493 -.2217 .9736 .053 Uiso calc R 1 . . H H81B .7968 -.1738 1.0281 .053 Uiso calc R 1 . . H C82 .8846(3) -.0776(5) 1.0029(3) .0739(18) Uani d . 1 . . C H82A .9091 -.0595 .9614 .089 Uiso calc R 1 . . H H82B .8594 -.0166 1.0191 .089 Uiso calc R 1 . . H C83 .9440(4) -.1074(6) 1.0522(3) .082(2) Uani d . 1 . . C H83A .9197 -.1372 1.0908 .099 Uiso calc R 1 . . H H83B .9706 -.0462 1.0670 .099 Uiso calc R 1 . . H C84 1.0000(4) -.1816(6) 1.0264(4) .100(3) Uani d . 1 . . C H84A .9758 -.2466 1.0187 .150 Uiso calc R 1 . . H H84B 1.0405 -.1899 1.0585 .150 Uiso calc R 1 . . H H84C 1.0201 -.1564 .9851 .150 Uiso calc R 1 . . H C121 .6213(3) -.0045(4) 1.1456(2) .0375(11) Uani d . 1 . . C H12A .6261 -.0754 1.1317 .045 Uiso calc R 1 . . H H12B .5812 -.0017 1.1783 .045 Uiso calc R 1 . . H C122 .6949(3) .0275(4) 1.1798(2) .0440(12) Uani d . 1 . . C H12C .6867 .0901 1.2049 .053 Uiso calc R 1 . . H H12D .7327 .0416 1.1462 .053 Uiso calc R 1 . . H C123 .7244(3) -.0559(4) 1.2268(2) .0508(13) Uani d . 1 . . C H12E .7628 -.0265 1.2563 .061 Uiso calc R 1 . . H H12F .6830 -.0794 1.2543 .061 Uiso calc R 1 . . H C124 .7577(3) -.1466(5) 1.1912(3) .0652(16) Uani d . 1 . . C H12G .7189 -.1801 1.1651 .098 Uiso calc R 1 . . H H12H .7784 -.1940 1.2234 .098 Uiso calc R 1 . . H H12I .7973 -.1237 1.1623 .098 Uiso calc R 1 . . H C131 .5015(3) .1713(4) 1.1406(2) .0450(12) Uani d . 1 . . C H13A .5155 .1332 1.1799 .068 Uiso calc R 1 . . H H13B .4480 .1638 1.1321 .068 Uiso calc R 1 . . H H13C .5132 .2425 1.1473 .068 Uiso calc R 1 . . H C151 .4504(2) .3022(3) 1.0279(2) .0317(9) Uani d . 1 . . C C152 .4875(3) .3876(3) 1.0510(2) .0408(11) Uani d . 1 . . C H152 .5374 .4005 1.0392 .049 Uiso calc R 1 . . H C153 .4495(3) .4542(4) 1.0921(3) .0527(14) Uani d . 1 . . C H153 .4752 .5126 1.1067 .063 Uiso calc R 1 . . H C154 .3455(3) .3584(4) 1.0903(3) .0573(15) Uani d . 1 . . C H154 .2959 .3469 1.1037 .069 Uiso calc R 1 . . H C155 .3778(3) .2875(4) 1.0489(3) .0474(13) Uani d . 1 . . C H155 .3505 .2299 1.0352 .057 Uiso calc R 1 . . H C171 .3725(3) .3938(4) .9109(2) .0447(12) Uani d . 1 . . C H17A .3514 .4358 .8759 .067 Uiso calc R 1 . . H H17B .4006 .4360 .9417 .067 Uiso calc R 1 . . H H17C .3323 .3598 .9340 .067 Uiso calc R 1 . . H C181 .3889(3) .3553(4) .7601(2) .0408(11) Uani d . 1 . . C H18A .3371 .3694 .7731 .049 Uiso calc R 1 . . H H18B .3870 .3125 .7205 .049 Uiso calc R 1 . . H C182 .4287(3) .4575(5) .7433(3) .0746(19) Uani d . 1 . . C H18C .3987 .4928 .7094 .090 Uiso calc R 1 . . H H18D .4293 .5002 .7830 .090 Uiso calc R 1 . . H C183 .5049(4) .4485(6) .7199(4) .084(2) Uani d . 1 . . C H18E .5035 .4127 .6774 .100 Uiso calc R 1 . . H H18F .5334 .4062 .7513 .100 Uiso calc R 1 . . H C184 .5475(5) .5486(6) .7108(4) .105(3) Uani d . 1 . . C H18G .5127 .6011 .6965 .158 Uiso calc R 1 . . H H18H .5858 .5396 .6777 .158 Uiso calc R 1 . . H H18I .5710 .5682 .7525 .158 Uiso calc R 1 . . H Cl1 .70050(9) .38210(13) .00052(8) .0716(4) Uani d . 1 . . Cl Cl2 .71226(16) .30932(17) .13248(9) .1208(9) Uani d . 1 . . Cl Cl3 .80486(12) .22346(17) .02792(16) .1368(10) Uani d . 1 . . Cl C1S .7187(3) .2770(4) .0496(3) .0608(15) Uani d . 1 . . C H1S .6792 .2261 .0399 .073 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 .0264(2) .0218(2) .0249(2) .0009(2) .00566(17) -.0003(2) N1 .0290(18) .0251(18) .0284(18) .0016(14) .0042(15) -.0020(15) N2 .0287(18) .0226(17) .0253(18) .0008(14) .0040(14) -.0002(14) N3 .0302(17) .0268(18) .0259(17) -.0015(15) .0065(14) -.0015(15) N4 .0262(17) .0244(17) .0267(18) .0023(14) .0056(14) -.0040(14) N5 .0309(18) .0266(18) .0253(18) .0019(15) .0067(14) -.0010(14) N15 .066(3) .046(3) .064(3) .004(2) .027(2) -.018(2) C1 .030(2) .025(2) .027(2) -.0027(18) .0028(16) .0012(18) C2 .033(2) .036(2) .025(2) .0015(19) .0016(18) .0011(18) C3 .041(3) .038(3) .024(2) .002(2) .0044(19) -.0041(19) C4 .026(2) .029(2) .030(2) -.0003(17) .0068(17) -.0035(18) C5 .0258(19) .025(2) .029(2) .0008(17) .0084(16) -.0022(18) C6 .028(2) .0206(19) .033(2) .0021(17) .0066(17) .0015(18) C7 .026(2) .027(2) .035(2) .0008(17) .0058(18) .0046(18) C8 .031(2) .029(2) .030(2) .0012(17) .0005(18) .0036(18) C9 .032(2) .022(2) .029(2) .0004(17) .0024(17) .0013(17) C10 .034(2) .028(2) .028(2) .0002(18) .0012(18) .0003(18) C11 .035(2) .025(2) .026(2) -.0040(18) .0035(17) -.0033(17) C12 .035(2) .034(2) .029(2) -.0070(19) .0058(18) -.0023(18) C13 .039(2) .030(2) .030(2) -.0074(19) .0092(19) -.0039(18) C14 .030(2) .028(2) .027(2) -.0042(17) .0083(17) -.0039(17) C15 .028(2) .024(2) .034(2) -.0048(17) .0113(18) -.0062(17) C16 .024(2) .022(2) .037(2) -.0006(16) .0073(17) -.0022(18) C17 .029(2) .025(2) .044(3) .0029(17) .0070(19) -.0023(19) C18 .027(2) .026(2) .039(2) .0034(17) .0017(18) -.0024(19) C19 .023(2) .025(2) .036(2) .0012(16) .0031(17) .0014(18) C20 .031(2) .028(2) .029(2) .0026(18) -.0026(17) .0031(18) C21 .048(3) .048(3) .031(2) .009(2) -.003(2) .001(2) C22A .048(10) .078(14) .038(8) .021(9) -.006(7) -.001(8) C23A .044(9) .089(15) .065(11) -.008(9) -.002(8) -.022(10) C22B .045(7) .060(8) .045(6) .015(5) -.016(5) -.009(5) C23B .058(7) .059(8) .082(8) -.001(6) -.010(6) -.018(6) C24 .065(5) .116(7) .135(7) -.022(5) -.016(5) -.026(6) C31 .069(4) .080(4) .032(3) .037(3) -.004(2) -.013(3) C51 .030(2) .023(2) .026(2) .0015(16) .0055(17) -.0005(16) C52 .037(2) .024(2) .033(2) .0003(17) .0107(19) .0004(18) C53 .032(2) .029(2) .031(2) -.0003(18) .0099(18) .0007(18) C54 .030(2) .027(2) .050(3) -.0028(18) .012(2) -.008(2) C55 .029(2) .028(2) .048(3) -.0039(18) .014(2) -.007(2) C71 .041(3) .055(3) .037(3) .021(2) .003(2) .004(2) C81 .039(3) .051(3) .042(3) .012(2) -.003(2) .001(2) C82 .064(4) .079(5) .077(4) -.001(3) -.029(3) -.002(4) C83 .061(4) .109(6) .076(5) .007(4) -.022(3) -.008(4) C84 .083(5) .107(6) .110(6) .031(5) -.011(5) -.008(5) C121 .043(3) .039(3) .030(2) -.007(2) .007(2) .001(2) C122 .052(3) .044(3) .036(3) -.014(2) -.001(2) -.003(2) C123 .053(3) .062(3) .037(3) -.007(3) -.008(2) .006(2) C124 .061(4) .067(4) .067(4) .003(3) -.010(3) .002(3) C131 .057(3) .049(3) .029(2) .003(2) .016(2) .001(2) C151 .035(2) .027(2) .033(2) .0004(18) .0114(19) -.0026(18) C152 .042(3) .033(3) .048(3) -.003(2) .011(2) -.006(2) C153 .064(4) .038(3) .057(3) -.003(3) .009(3) -.019(2) C154 .052(3) .050(3) .070(4) .002(3) .035(3) -.003(3) C155 .043(3) .035(3) .064(3) -.001(2) .020(2) -.009(2) C171 .042(3) .044(3) .048(3) .014(2) .005(2) -.007(2) C181 .033(2) .041(3) .049(3) .013(2) -.003(2) .002(2) C182 .063(4) .077(4) .084(5) .017(3) -.001(3) .045(4) C183 .065(4) .091(5) .095(5) .001(4) .002(4) .038(4) C184 .125(7) .095(6) .095(6) -.053(5) -.026(5) .049(5) Cl1 .0767(10) .0792(11) .0593(9) .0040(8) .0188(8) .0005(8) Cl2 .215(3) .0942(15) .0530(10) -.0451(16) -.0115(13) .0024(10) Cl3 .0775(14) .0852(15) .249(3) .0179(11) .0294(17) .0114(17) C1S .055(3) .060(4) .067(4) -.015(3) .004(3) -.006(3) 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 N3 . 2.065(3) ? Zn N4 . 2.066(3) ? Zn N2 . 2.078(3) ? Zn N1 . 2.088(3) ? Zn N5 2_656 2.182(3) ? N1 C1 . 1.367(5) ? N1 C4 . 1.372(5) ? N2 C9 . 1.369(5) ? N2 C6 . 1.376(5) ? N3 C11 . 1.367(5) ? N3 C14 . 1.378(5) ? N4 C19 . 1.369(5) ? N4 C16 . 1.387(5) ? N5 C53 . 1.337(5) ? N5 C54 . 1.341(5) ? N5 Zn 2_646 2.182(3) ? N15 C153 . 1.322(7) ? N15 C154 . 1.323(7) ? C1 C20 . 1.388(5) ? C1 C2 . 1.446(5) ? C2 C3 . 1.354(6) ? C2 C21 . 1.498(6) ? C3 C4 . 1.471(6) ? C3 C31 . 1.506(6) ? C4 C5 . 1.413(6) ? C5 C6 . 1.408(6) ? C5 C51 . 1.494(5) ? C6 C7 . 1.469(6) ? C7 C8 . 1.358(6) ? C7 C71 . 1.508(6) ? C8 C9 . 1.433(6) ? C8 C81 . 1.507(6) ? C9 C10 . 1.392(6) ? C10 C11 . 1.389(6) ? C11 C12 . 1.450(5) ? C12 C13 . 1.359(6) ? C12 C121 . 1.497(6) ? C13 C14 . 1.477(6) ? C13 C131 . 1.512(6) ? C14 C15 . 1.405(6) ? C15 C16 . 1.412(6) ? C15 C151 . 1.498(5) ? C16 C17 . 1.466(6) ? C17 C18 . 1.360(6) ? C17 C171 . 1.514(6) ? C18 C19 . 1.446(5) ? C18 C181 . 1.505(6) ? C19 C20 . 1.385(6) ? C21 C22A . 1.498(19) ? C21 C22B . 1.592(13) ? C22A C23A . 1.49(3) ? C23A C24 . 1.617(18) ? C22B C23B . 1.52(2) ? C23B C24 . 1.512(13) ? C51 C55 . 1.386(5) ? C51 C52 . 1.387(5) ? C52 C53 . 1.379(5) ? C54 C55 . 1.384(6) ? C81 C82 . 1.539(7) ? C82 C83 . 1.495(8) ? C83 C84 . 1.496(9) ? C121 C122 . 1.533(6) ? C122 C123 . 1.539(7) ? C123 C124 . 1.521(8) ? C151 C155 . 1.381(6) ? C151 C152 . 1.382(6) ? C152 C153 . 1.391(6) ? C154 C155 . 1.384(7) ? C181 C182 . 1.560(8) ? C182 C183 . 1.448(8) ? C183 C184 . 1.533(9) ? Cl1 C1S . 1.731(6) ? Cl2 C1S . 1.734(6) ? Cl3 C1S . 1.751(6) ? _cod_database_code 2200634