#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007369.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_2007369 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _publ_section_title ; 7-Nitro-5,10,15,20-tetraphenylporphyrin Dichloromethane Solvate ; loop_ _publ_author_name 'Senge, Mathias O.' _chemical_formula_moiety 'C44 H29 N5 O2,C1 H2 Cl2' _chemical_formula_sum 'C45 H31 Cl2 N5 O2' _chemical_formula_structural 'C44 H29 N5 O2,C1 H2 Cl2' _chemical_formula_analytical 'C45 H31 Cl2 N5 O2' _chemical_formula_weight 744.65 _chemical_melting_point n/d _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 10.904(6) _cell_length_b 13.404(6) _cell_length_c 13.683(6) _cell_angle_alpha 88.97(4) _cell_angle_beta 69.05(4) _cell_angle_gamma 77.88(4) _cell_volume 1822.5(15) _cell_formula_units_Z 2 _cell_measurement_temperature 126(2) _exptl_crystal_density_diffrn 1.357 _diffrn_ambient_temperature 126(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_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol N21 -.3788(2) .6208(2) .8117(2) .0273(5) Uani d . 1 . N N22 -.4756(2) .7199(2) 1.0248(2) .0320(6) Uani d . 1 . N H22 -.4956(2) .7326(2) .9683(2) .038 Uiso calc R 1 . H N23 -.6259(2) .8905(2) .9534(2) .0295(5) Uani d . 1 . N N24 -.5330(2) .7926(2) .7418(2) .0275(5) Uani d . 1 . N H24 -.5232(2) .7754(2) .8014(2) .033 Uiso calc R 1 . H C1 -.3529(3) .5820(2) .7130(2) .0256(6) Uani d . 1 . C C2 -.2817(3) .4754(2) .7026(2) .0276(6) Uani d . 1 . C C3 -.2625(3) .4522(2) .7930(2) .0304(6) Uani d . 1 . C H3 -.2182(3) .3886(2) .8087(2) .037 Uiso calc R 1 . H C4 -.3230(3) .5440(2) .8609(2) .0280(6) Uani d . 1 . C C5 -.3196(3) .5515(2) .9623(2) .0300(6) Uani d . 1 . C C51 -.2332(3) .4645(2) .9944(2) .0286(6) Uani d . 1 . C C52 -.0952(3) .4392(2) .9391(2) .0360(7) Uani d . 1 . C H52 -.0562(3) .4766(2) .8808(2) .043 Uiso calc R 1 . H C53 -.0135(3) .3594(3) .9687(3) .0420(8) Uani d . 1 . C H53 .0807(3) .3425(3) .9302(3) .050 Uiso calc R 1 . H C54 -.0690(3) .3046(2) 1.0537(3) .0405(8) Uani d . 1 . C H54 -.0131(3) .2507(2) 1.0742(3) .049 Uiso calc R 1 . H C55 -.2059(3) .3287(3) 1.1086(3) .0413(8) Uani d . 1 . C H55 -.2443(3) .2908(3) 1.1666(3) .050 Uiso calc R 1 . H C56 -.2882(3) .4081(2) 1.0796(2) .0366(7) Uani d . 1 . C H56 -.3824(3) .4240(2) 1.1180(2) .044 Uiso calc R 1 . H C6 -.3877(3) .6338(2) 1.0357(2) .0318(7) Uani d . 1 . C C7 -.3825(3) .6460(2) 1.1375(2) .0370(7) Uani d . 1 . C H7 -.3282(3) .5997(2) 1.1668(2) .044 Uiso calc R 1 . H C8 -.4678(3) .7346(3) 1.1855(2) .0401(8) Uani d . 1 . C H8 -.4849(3) .7603(3) 1.2545(2) .048 Uiso calc R 1 . H C9 -.5276(3) .7829(2) 1.1147(2) .0319(7) Uani d . 1 . C C10 -.6184(3) .8785(2) 1.1317(2) .0316(7) Uani d . 1 . C C101 -.6745(3) .9271(2) 1.2407(2) .0321(7) Uani d . 1 . C C102 -.7514(3) .8766(3) 1.3225(2) .0406(8) Uani d . 1 . C H102 -.7646(3) .8113(3) 1.3083(2) .049 Uiso calc R 1 . H C103 -.8084(4) .9205(3) 1.4236(3) .0469(9) Uani d . 1 . C H103 -.8612(4) .8856(3) 1.4783(3) .056 Uiso calc R 1 . H C104 -.7889(3) 1.0151(3) 1.4456(3) .0441(8) Uani d . 1 . C H104 -.8277(3) 1.0450(3) 1.5152(3) .053 Uiso calc R 1 . H C105 -.7123(3) 1.0659(3) 1.3654(3) .0399(8) Uani d . 1 . C H105 -.6989(3) 1.1310(3) 1.3801(3) .048 Uiso calc R 1 . H C106 -.6554(3) 1.0223(2) 1.2638(2) .0344(7) Uani d . 1 . C H106 -.6028(3) 1.0576(2) 1.2094(2) .041 Uiso calc R 1 . H C11 -.6608(3) .9282(2) 1.0547(2) .0302(6) Uani d . 1 . C C12 -.7510(3) 1.0286(2) 1.0732(2) .0367(7) Uani d . 1 . C H12 -.7896(3) 1.0700(2) 1.1369(2) .044 Uiso calc R 1 . H C13 -.7692(3) 1.0514(2) .9825(2) .0367(7) Uani d . 1 . C H13 -.8219(3) 1.1125(2) .9694(2) .044 Uiso calc R 1 . H C14 -.6926(3) .9646(2) .9085(2) .0303(6) Uani d . 1 . C C15 -.6893(3) .9604(2) .8050(2) .0292(6) Uani d . 1 . C C151 -.7725(3) 1.0489(2) .7728(2) .0289(6) Uani d . 1 . C C152 -.9126(3) 1.0675(2) .8167(2) .0340(7) Uani d . 1 . C H152 -.9548(3) 1.0235(2) .8667(2) .041 Uiso calc R 1 . H C153 -.9909(3) 1.1501(3) .7877(3) .0416(8) Uani d . 1 . C H153 -1.0863(3) 1.1623(3) .8181(3) .050 Uiso calc R 1 . H C154 -.9302(3) 1.2142(3) .7150(3) .0414(8) Uani d . 1 . C H154 -.9837(3) 1.2701(3) .6948(3) .050 Uiso calc R 1 . H C155 -.7917(3) 1.1971(3) .6716(3) .0423(8) Uani d . 1 . C H155 -.7501(3) 1.2418(3) .6222(3) .051 Uiso calc R 1 . H C156 -.7129(3) 1.1150(2) .6997(2) .0366(7) Uani d . 1 . C H156 -.6176(3) 1.1035(2) .6690(2) .044 Uiso calc R 1 . H C16 -.6131(3) .8816(2) .7288(2) .0290(6) Uani d . 1 . C C17 -.6017(3) .8780(2) .6216(2) .0316(7) Uani d . 1 . C H17 -.6479(3) .9285(2) .5899(2) .038 Uiso calc R 1 . H C18 -.5137(3) .7905(2) .5726(2) .0310(7) Uani d . 1 . C H18 -.4858(3) .7703(2) .5004(2) .037 Uiso calc R 1 . H C19 -.4699(3) .7337(2) .6484(2) .0279(6) Uani d . 1 . C C20 -.3839(3) .6372(2) .6324(2) .0266(6) Uani d . 1 . C C201 -.3151(3) .5930(2) .5222(2) .0255(6) Uani d . 1 . C C202 -.3890(3) .5730(2) .4621(2) .0294(6) Uani d . 1 . C H202 -.4845(3) .5903(2) .4907(2) .035 Uiso calc R 1 . H C203 -.3237(3) .5285(2) .3617(2) .0347(7) Uani d . 1 . C H203 -.3743(3) .5139(2) .3220(2) .042 Uiso calc R 1 . H C204 -.1835(3) .5047(2) .3184(2) .0364(7) Uani d . 1 . C H204 -.1386(3) .4729(2) .2498(2) .044 Uiso calc R 1 . H C205 -.1100(3) .5276(2) .3757(2) .0334(7) Uani d . 1 . C H205 -.0146(3) .5137(2) .3452(2) .040 Uiso calc R 1 . H C206 -.1748(3) .5707(2) .4772(2) .0279(6) Uani d . 1 . C H206 -.1235(3) .5852(2) .5164(2) .033 Uiso calc R 1 . H N1 -.2484(3) .3972(2) .6198(2) .0334(6) Uani d . 1 . N O1 -.3360(2) .3861(2) .5871(2) .0425(6) Uani d . 1 . O O2 -.1330(2) .3427(2) .5888(2) .0426(6) Uani d . 1 . O C1S -.0197(4) .2456(3) .3472(3) .0638(12) Uani d . 1 . C H1S1 -.0005(4) .2236(3) .4107(3) .077 Uiso calc R 1 . H H1S2 -.0986(4) .3037(3) .3689(3) .077 Uiso calc R 1 . H Cl1S -.05989(11) .14540(9) .29498(7) .0651(3) Uani d . 1 . Cl Cl2S .11905(9) .28716(7) .25975(8) .0531(3) Uani d . 1 . Cl 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 N21 .0246(12) .0304(13) .0267(12) -.0041(10) -.0101(10) .0032(10) N22 .0352(14) .0340(14) .0259(13) .0012(11) -.0150(11) .0014(11) N23 .0307(13) .0291(13) .0272(12) -.0010(10) -.0117(10) .0016(10) N24 .0299(13) .0282(13) .0245(12) -.0022(10) -.0125(10) .0025(10) C1 .0223(14) .0272(15) .0278(14) -.0055(12) -.0098(12) .0029(12) C2 .0262(15) .0270(15) .0293(15) -.0046(12) -.0105(12) -.0007(12) C3 .030(2) .028(2) .034(2) -.0053(12) -.0133(13) .0053(12) C4 .0259(15) .029(2) .0295(15) -.0054(12) -.0109(12) .0034(12) C5 .028(2) .032(2) .030(2) -.0053(13) -.0116(12) .0057(12) C51 .031(2) .030(2) .0278(15) -.0032(12) -.0148(12) .0017(12) C52 .030(2) .043(2) .034(2) -.0066(14) -.0105(13) .0067(14) C53 .028(2) .046(2) .046(2) .0051(14) -.0127(14) -.002(2) C54 .045(2) .033(2) .044(2) .0041(15) -.024(2) .0040(14) C55 .045(2) .039(2) .043(2) -.010(2) -.019(2) .0151(15) C56 .033(2) .039(2) .039(2) -.0067(14) -.0149(14) .0089(14) C6 .030(2) .035(2) .029(2) -.0003(13) -.0128(13) .0019(13) C7 .041(2) .039(2) .032(2) .0019(14) -.0186(14) .0034(14) C8 .045(2) .045(2) .030(2) .000(2) -.0175(15) -.0013(14) C9 .034(2) .034(2) .0264(15) -.0018(13) -.0138(13) .0014(12) C10 .032(2) .032(2) .031(2) -.0053(13) -.0125(13) .0016(13) C101 .029(2) .038(2) .028(2) -.0017(13) -.0114(13) .0004(13) C102 .050(2) .036(2) .034(2) -.008(2) -.0128(15) .0014(14) C103 .059(2) .050(2) .028(2) -.013(2) -.012(2) .0078(15) C104 .043(2) .056(2) .030(2) -.001(2) -.0142(15) -.004(2) C105 .038(2) .041(2) .044(2) -.0073(15) -.0189(15) -.0061(15) C106 .030(2) .041(2) .032(2) -.0078(14) -.0114(13) .0032(13) C11 .0273(15) .032(2) .0280(15) -.0005(12) -.0093(12) -.0008(12) C12 .036(2) .036(2) .033(2) .0050(14) -.0129(14) -.0055(13) C13 .037(2) .032(2) .036(2) .0074(14) -.0151(14) -.0043(13) C14 .0271(15) .031(2) .032(2) -.0014(12) -.0116(12) .0022(12) C15 .0270(15) .029(2) .0301(15) -.0031(12) -.0105(12) .0027(12) C151 .033(2) .0261(15) .0286(15) -.0011(12) -.0150(13) -.0003(12) C152 .033(2) .033(2) .038(2) -.0059(13) -.0156(14) .0051(13) C153 .031(2) .041(2) .052(2) -.0005(14) -.018(2) .002(2) C154 .046(2) .034(2) .045(2) .0027(15) -.024(2) .0038(15) C155 .047(2) .036(2) .044(2) -.005(2) -.018(2) .0130(15) C156 .030(2) .036(2) .041(2) -.0033(13) -.0122(14) .0059(14) C16 .0279(15) .030(2) .0301(15) -.0043(12) -.0136(12) .0053(12) C17 .032(2) .032(2) .031(2) -.0012(13) -.0153(13) .0045(13) C18 .035(2) .034(2) .0263(15) -.0036(13) -.0154(13) .0039(12) C19 .0280(15) .028(2) .0298(15) -.0059(12) -.0129(12) .0030(12) C20 .0261(14) .028(2) .0279(14) -.0085(12) -.0115(12) .0028(12) C201 .0293(15) .0229(14) .0253(14) -.0044(12) -.0120(12) .0057(11) C202 .031(2) .028(2) .032(2) -.0069(12) -.0148(13) .0055(12) C203 .043(2) .037(2) .031(2) -.0123(14) -.0202(14) .0050(13) C204 .043(2) .036(2) .027(2) -.0098(14) -.0091(14) -.0008(13) C205 .028(2) .033(2) .035(2) -.0045(13) -.0068(13) .0022(13) C206 .0282(15) .0259(15) .032(2) -.0055(12) -.0146(12) .0059(12) N1 .0390(15) .0289(14) .0380(14) -.0050(12) -.0223(12) .0071(11) O1 .0496(14) .0383(13) .0526(14) -.0119(11) -.0329(12) .0051(10) O2 .0422(13) .0352(13) .0467(13) .0077(10) -.0204(11) -.0059(10) C1S .067(3) .055(2) .053(2) -.025(2) .004(2) -.009(2) Cl1S .0702(7) .0852(8) .0459(5) -.0450(6) -.0119(5) -.0019(5) Cl2S .0466(5) .0408(5) .0662(6) -.0150(4) -.0104(4) .0024(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 N21 C1 . 1.366(4) Y N21 C4 . 1.375(4) Y N22 C9 . 1.373(4) Y N22 C6 . 1.381(4) Y N23 C14 . 1.373(4) Y N23 C11 . 1.375(4) Y N24 C16 . 1.372(4) Y N24 C19 . 1.382(4) Y C1 C20 . 1.417(4) Y C1 C2 . 1.459(4) Y C2 C3 . 1.348(4) Y C2 N1 . 1.450(4) Y C3 C4 . 1.439(4) Y C4 C5 . 1.408(4) Y C5 C6 . 1.393(4) Y C5 C51 . 1.503(4) ? C51 C52 . 1.390(4) ? C51 C56 . 1.396(4) ? C52 C53 . 1.394(4) ? C53 C54 . 1.382(5) ? C54 C55 . 1.379(5) ? C55 C56 . 1.390(4) ? C6 C7 . 1.428(4) Y C7 C8 . 1.355(5) Y C8 C9 . 1.426(4) Y C9 C10 . 1.411(4) Y C10 C11 . 1.400(4) Y C10 C101 . 1.495(4) ? C101 C106 . 1.395(4) ? C101 C102 . 1.398(4) ? C102 C103 . 1.381(5) ? C103 C104 . 1.385(5) ? C104 C105 . 1.387(5) ? C105 C106 . 1.385(4) ? C11 C12 . 1.457(4) Y C12 C13 . 1.345(4) Y C13 C14 . 1.451(4) Y C14 C15 . 1.405(4) Y C15 C16 . 1.394(4) Y C15 C151 . 1.498(4) ? C151 C152 . 1.394(4) ? C151 C156 . 1.397(4) ? C152 C153 . 1.394(4) ? C153 C154 . 1.381(5) ? C154 C155 . 1.380(5) ? C155 C156 . 1.386(4) ? C16 C17 . 1.428(4) Y C17 C18 . 1.357(4) Y C18 C19 . 1.433(4) Y C19 C20 . 1.399(4) Y C20 C201 . 1.492(4) ? C201 C206 . 1.397(4) ? C201 C202 . 1.404(4) ? C202 C203 . 1.379(4) ? C203 C204 . 1.394(5) ? C204 C205 . 1.382(4) ? C205 C206 . 1.385(4) ? N1 O1 . 1.226(3) Y N1 O2 . 1.241(3) Y C1S Cl1S . 1.735(4) ? C1S Cl2S . 1.751(4) ?