data_2011390 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1206 _journal_page_last 1207 _publ_section_title ; \m-Oxo-bis[(2,3,12,13-tetrabromo-5,10,15,20-tetraphenylporphyrinato)iron(III)] bis(dichloromethane) solvate ; loop_ _publ_author_name 'Li, Ming' 'Shang, Maoyu' 'Duval, Hugues F.' 'Scheidt, W. Robert' _chemical_formula_moiety 'C88 H48 Br8 Fe2 N8 O, 2C H2 Cl2' _chemical_formula_sum 'C90 H52 Br8 Cl4 Fe2 N8 O' _chemical_formula_iupac '[Fe2 O (C44 H24 Br4 N4)2], 2C H2 Cl2' _chemical_formula_weight 2154.18 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 35.161(6) _cell_length_b 13.763(6) _cell_length_c 18.845(3) _cell_angle_alpha 90.00 _cell_angle_beta 119.104(12) _cell_angle_gamma 90.00 _cell_volume 7968.4 _cell_formula_units_Z 4 _cell_measurement_temperature 130(2) _exptl_crystal_density_diffrn 1.796 _diffrn_ambient_temperature 130(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 Fe .487947(13) .69720(3) .14786(3) .01267(10) Uani d . 1 . . Fe O1 .5000 .6958(2) .2500 .0178(6) Uani d S 1 . . O N1 .42279(8) .74098(17) .08012(15) .0137(5) Uani d . 1 . . N N2 .46602(8) .56018(18) .10749(16) .0150(5) Uani d . 1 . . N N3 .54712(8) .65504(18) .15505(16) .0152(5) Uani d . 1 . . N N4 .50419(8) .83546(18) .13328(16) .0156(5) Uani d . 1 . . N C1A .40744(10) .8320(2) .04829(18) .0151(6) Uani d . 1 . . C C2A .38753(10) .6801(2) .05339(18) .0147(6) Uani d . 1 . . C C3A .42765(10) .5268(2) .10136(18) .0155(6) Uani d . 1 . . C C4A .49213(10) .4809(2) .12281(19) .0165(6) Uani d . 1 . . C C5A .55880(10) .5639(2) .14255(18) .0153(6) Uani d . 1 . . C C6A .58264(9) .7145(2) .17938(18) .0156(6) Uani d . 1 . . C C7A .54628(10) .8677(2) .17874(19) .0174(6) Uani d . 1 . . C C8A .47804(10) .9152(2) .1187(2) .0173(6) Uani d . 1 . . C C1B .36169(10) .8242(2) -.00646(18) .0153(6) Uani d . 1 . . C C2B .34946(9) .7324(2) -.00159(18) .0161(6) Uani d . 1 . . C C3B .43113(11) .4245(2) .1173(2) .0210(7) Uani d . 1 . . C H3B .4098 .3844 .1197 .025 Uiso calc R 1 . . H C4B .47001(11) .3957(2) .1282(2) .0206(7) Uani d . 1 . . C H4B .4809 .3311 .1377 .025 Uiso calc R 1 . . H C5B .60190(10) .5695(2) .15218(19) .0169(6) Uani d . 1 . . C C6B .61689(10) .6599(2) .17706(19) .0171(6) Uani d . 1 . . C C7B .54586(10) .9687(2) .1954(2) .0207(7) Uani d . 1 . . C H7B .5706 1.0079 .2275 .025 Uiso calc R 1 . . H C8B .50446(10) .9985(2) .1577(2) .0197(6) Uani d . 1 . . C H8B .4944 1.0628 .1570 .024 Uiso calc R 1 . . H C1M .39020(10) .5822(2) .07570(19) .0156(6) Uani d . 1 . . C C2M .53417(10) .4803(2) .13254(18) .0164(6) Uani d . 1 . . C C3M .58345(10) .8125(2) .20009(19) .0154(6) Uani d . 1 . . C C4M .43311(10) .9158(2) .07344(19) .0166(6) Uani d . 1 . . C Br1 .324966(10) .91518(2) -.08185(2) .02274(9) Uani d . 1 . . Br Br2 .293345(10) .68506(2) -.06584(2) .02356(9) Uani d . 1 . . Br Br3 .631044(11) .47720(2) .12386(2) .02222(9) Uani d . 1 . . Br Br4 .671164(10) .70352(2) .19521(2) .02223(9) Uani d . 1 . . Br C11 .35097(9) .5346(2) .07157(18) .0154(6) Uani d . 1 . . C C12 .33162(10) .4534(2) .02368(19) .0191(6) Uani d . 1 . . C H12 .3435 .4261 -.0076 .023 Uiso calc R 1 . . H C13 .29513(11) .4122(2) .0213(2) .0224(7) Uani d . 1 . . C H13 .2821 .3566 -.0116 .027 Uiso calc R 1 . . H C14 .27744(11) .4511(3) .0662(2) .0266(7) Uani d . 1 . . C H14 .2521 .4230 .0637 .032 Uiso calc R 1 . . H C15 .29667(12) .5310(3) .1149(2) .0279(8) Uani d . 1 . . C H15 .2846 .5582 .1459 .033 Uiso calc R 1 . . H C16 .33362(11) .5717(2) .1183(2) .0216(7) Uani d . 1 . . C H16 .3472 .6255 .1531 .026 Uiso calc R 1 . . H C21 .55404(10) .3827(2) .1409(2) .0183(6) Uani d . 1 . . C C22 .58789(11) .3529(3) .2150(2) .0238(7) Uani d . 1 . . C H22 .5994 .3958 .2601 .029 Uiso calc R 1 . . H C23 .60485(13) .2604(3) .2228(3) .0368(10) Uani d . 1 . . C H23 .6280 .2396 .2737 .044 Uiso calc R 1 . . H C24 .58827(14) .1983(3) .1570(3) .0391(10) Uani d . 1 . . C H24 .6004 .1353 .1624 .047 Uiso calc R 1 . . H C25 .55456(14) .2268(3) .0843(3) .0366(9) Uani d . 1 . . C H25 .5430 .1835 .0394 .044 Uiso calc R 1 . . H C26 .53722(12) .3189(2) .0760(2) .0242(7) Uani d . 1 . . C H26 .5136 .3384 .0253 .029 Uiso calc R 1 . . H C31 .62572(10) .8623(2) .24996(19) .0165(6) Uani d . 1 . . C C32 .65079(10) .8360(2) .33087(19) .0189(6) Uani d . 1 . . C H32 .6416 .7838 .3520 .023 Uiso calc R 1 . . H C33 .68879(10) .8846(3) .3810(2) .0231(7) Uani d . 1 . . C H33 .7058 .8659 .4363 .028 Uiso calc R 1 . . H C34 .70209(10) .9605(2) .3505(2) .0224(7) Uani d . 1 . . C H34 .7283 .9941 .3849 .027 Uiso calc R 1 . . H C35 .67734(11) .9880(2) .2700(2) .0218(7) Uani d . 1 . . C H35 .6864 1.0407 .2493 .026 Uiso calc R 1 . . H C36 .63950(10) .9387(2) .2198(2) .0186(6) Uani d . 1 . . C H36 .6228 .9571 .1644 .022 Uiso calc R 1 . . H C41 .41201(10) 1.0126(2) .0556(2) .0192(6) Uani d . 1 . . C C42 .38299(11) 1.0371(2) .0835(2) .0238(7) Uani d . 1 . . C H42 .3767 .9914 .1142 .029 Uiso calc R 1 . . H C43 .36343(12) 1.1273(3) .0666(2) .0315(8) Uani d . 1 . . C H43 .3437 1.1439 .0857 .038 Uiso calc R 1 . . H C44 .37264(14) 1.1929(3) .0221(3) .0385(10) Uani d . 1 . . C H44 .3586 1.2544 .0093 .046 Uiso calc R 1 . . H C45 .40174(13) 1.1711(3) -.0042(2) .0339(9) Uani d . 1 . . C H45 .4083 1.2179 -.0336 .041 Uiso calc R 1 . . H C46 .42146(11) 1.0813(2) .0120(2) .0239(7) Uani d . 1 . . C H46 .4415 1.0661 -.0064 .029 Uiso calc R 1 . . H C50 .79005(12) .8189(3) .2309(2) .0299(8) Uani d . 1 . . C H50A .8064 .7942 .2873 .036 Uiso calc R 1 . . H H50B .8102 .8584 .2201 .036 Uiso calc R 1 . . H Cl1 .74721(3) .89210(8) .22152(6) .0367(2) Uani d . 1 . . Cl Cl2 .77117(4) .72066(8) .16346(7) .0518(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 Fe .0133(2) .0114(2) .0127(2) -.00033(14) .00582(17) -.00016(15) O1 .0179(15) .0188(15) .0166(15) .000 .0085(13) .000 N1 .0158(12) .0122(11) .0128(12) -.0009(9) .0068(10) .0006(9) N2 .0170(13) .0120(11) .0164(13) -.0003(9) .0084(10) .0004(10) N3 .0160(12) .0138(12) .0162(12) -.0011(9) .0082(10) .0001(10) N4 .0134(12) .0149(12) .0156(13) -.0002(9) .0047(10) .0014(10) C1A .0175(15) .0151(14) .0123(14) .0005(11) .0069(12) .0004(11) C2A .0174(15) .0154(14) .0121(14) .0011(11) .0078(12) -.0009(11) C3A .0185(15) .0163(14) .0130(14) -.0029(11) .0086(12) -.0026(11) C4A .0177(15) .0160(14) .0154(15) .0007(11) .0079(12) .0001(12) C5A .0184(15) .0156(14) .0127(14) .0006(11) .0081(12) .0010(11) C6A .0153(14) .0164(14) .0158(15) -.0017(11) .0080(12) -.0012(12) C7A .0163(15) .0173(15) .0165(15) -.0034(11) .0063(12) -.0006(12) C8A .0215(16) .0134(14) .0195(16) -.0005(11) .0118(13) .0024(12) C1B .0168(14) .0154(14) .0137(14) .0023(11) .0074(12) .0011(11) C2B .0138(14) .0202(15) .0133(14) -.0001(11) .0057(12) -.0024(12) C3B .0246(17) .0160(15) .0233(17) -.0027(12) .0124(14) .0004(13) C4B .0238(17) .0117(14) .0261(17) .0008(12) .0119(14) .0026(12) C5B .0211(16) .0170(14) .0159(15) .0038(11) .0115(13) .0035(12) C6B .0170(15) .0190(15) .0161(15) .0001(11) .0086(12) .0031(12) C7B .0195(16) .0166(15) .0243(17) -.0033(12) .0094(13) -.0011(13) C8B .0210(16) .0139(14) .0224(16) -.0009(11) .0091(13) -.0008(12) C1M .0192(15) .0158(14) .0142(14) -.0035(11) .0100(12) -.0034(11) C2M .0215(15) .0152(14) .0140(14) .0019(11) .0099(12) .0002(11) C3M .0165(14) .0141(14) .0149(14) -.0018(11) .0072(12) .0011(11) C4M .0199(15) .0126(14) .0165(15) .0009(11) .0080(13) .0009(11) Br1 .01905(17) .02196(17) .02016(17) .00285(11) .00400(13) .00655(12) Br2 .01585(16) .02399(17) .02136(17) -.00390(11) .00161(13) .00073(13) Br3 .02725(18) .02044(17) .02754(18) .00402(12) .02005(15) .00098(13) Br4 .01643(16) .02316(17) .02954(18) -.00028(11) .01309(14) .00170(13) C11 .0144(14) .0165(14) .0142(14) -.0010(11) .0060(12) .0027(11) C12 .0216(16) .0190(15) .0181(16) -.0022(12) .0108(13) -.0023(12) C13 .0204(16) .0203(16) .0205(16) -.0060(12) .0052(13) -.0027(13) C14 .0210(17) .0321(18) .0267(18) -.0084(14) .0117(15) .0017(15) C15 .0270(18) .0345(19) .0304(19) -.0033(15) .0205(16) -.0035(15) C16 .0234(16) .0225(16) .0206(16) -.0029(13) .0121(14) -.0044(13) C21 .0198(15) .0161(14) .0237(16) .0019(11) .0143(13) .0031(12) C22 .0239(17) .0257(17) .0257(17) .0038(13) .0152(14) .0067(14) C23 .032(2) .033(2) .051(3) .0109(16) .0246(19) .0226(19) C24 .052(3) .0170(17) .070(3) .0127(16) .046(2) .0128(18) C25 .054(3) .0213(18) .054(3) -.0027(17) .041(2) -.0069(18) C26 .0311(18) .0203(16) .0269(18) -.0004(13) .0187(15) -.0035(14) C31 .0143(14) .0155(14) .0195(15) -.0002(11) .0081(12) -.0023(12) C32 .0179(15) .0191(15) .0183(15) .0017(11) .0078(13) .0012(12) C33 .0203(16) .0294(18) .0177(16) .0032(13) .0078(13) -.0014(13) C34 .0167(15) .0234(16) .0246(17) -.0042(12) .0080(13) -.0057(13) C35 .0239(17) .0177(15) .0248(17) -.0063(12) .0126(14) -.0010(13) C36 .0210(16) .0162(14) .0180(15) .0011(11) .0092(13) .0016(12) C41 .0195(15) .0149(14) .0184(15) .0008(11) .0054(13) -.0001(12) C42 .0231(17) .0242(17) .0201(16) .0030(13) .0073(14) -.0015(13) C43 .0295(19) .0252(18) .034(2) .0077(14) .0106(16) -.0075(16) C44 .040(2) .0179(18) .042(2) .0118(15) .0078(19) -.0005(16) C45 .041(2) .0181(17) .029(2) .0012(15) .0062(17) .0104(15) C46 .0241(17) .0193(16) .0240(17) -.0011(12) .0083(14) .0025(13) C50 .0246(18) .0298(19) .0304(19) .0004(14) .0095(15) -.0026(15) Cl1 .0323(5) .0439(5) .0402(5) .0070(4) .0225(4) .0082(4) Cl2 .0544(7) .0300(5) .0472(6) -.0014(4) .0060(5) -.0108(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 Fe O1 . 1.7583(4) yes Fe N2 . 2.039(2) yes Fe N4 . 2.043(2) yes Fe N1 . 2.097(2) yes Fe N3 . 2.100(3) yes O1 Fe 2_655 1.7583(4) yes N1 C2A . 1.373(4) no N1 C1A . 1.380(4) no N2 C4A . 1.364(4) no N2 C3A . 1.376(4) no N3 C6A . 1.372(4) no N3 C5A . 1.376(4) no N4 C8A . 1.371(4) no N4 C7A . 1.374(4) no C1A C4M . 1.398(4) no C1A C1B . 1.432(4) no C2A C1M . 1.402(4) no C2A C2B . 1.426(4) no C3A C1M . 1.389(4) no C3A C3B . 1.433(4) no C4A C2M . 1.398(4) no C4A C4B . 1.438(4) no C5A C2M . 1.397(4) no C5A C5B . 1.438(4) no C6A C3M . 1.401(4) no C6A C6B . 1.438(4) no C7A C3M . 1.391(4) no C7A C7B . 1.427(4) no C8A C4M . 1.383(4) no C8A C8B . 1.433(4) no C1B C2B . 1.352(4) no C1B Br1 . 1.862(3) no C2B Br2 . 1.860(3) no C3B C4B . 1.340(5) no C3B H3B . .9500 no C4B H4B . .9500 no C5B C6B . 1.343(4) no C5B Br3 . 1.866(3) no C6B Br4 . 1.867(3) no C7B C8B . 1.336(5) no C7B H7B . .9500 no C8B H8B . .9500 no C1M C11 . 1.494(4) no C2M C21 . 1.486(4) no C3M C31 . 1.485(4) no C4M C41 . 1.482(4) no C11 C12 . 1.389(4) no C11 C16 . 1.390(4) no C12 C13 . 1.383(4) no C12 H12 . .9500 no C13 C14 . 1.380(5) no C13 H13 . .9500 no C14 C15 . 1.380(5) no C14 H14 . .9500 no C15 C16 . 1.386(5) no C15 H15 . .9500 no C16 H16 . .9500 no C21 C26 . 1.384(5) no C21 C22 . 1.384(5) no C22 C23 . 1.383(5) no C22 H22 . .9500 no C23 C24 . 1.381(6) no C23 H23 . .9500 no C24 C25 . 1.363(6) no C24 H24 . .9500 no C25 C26 . 1.381(5) no C25 H25 . .9500 no C26 H26 . .9500 no C31 C32 . 1.388(4) no C31 C36 . 1.389(4) no C32 C33 . 1.377(5) no C32 H32 . .9500 no C33 C34 . 1.379(5) no C33 H33 . .9500 no C34 C35 . 1.386(5) no C34 H34 . .9500 no C35 C36 . 1.378(4) no C35 H35 . .9500 no C36 H36 . .9500 no C41 C46 . 1.394(5) no C41 C42 . 1.397(5) no C42 C43 . 1.380(5) no C42 H42 . .9500 no C43 C44 . 1.375(6) no C43 H43 . .9500 no C44 C45 . 1.369(6) no C44 H44 . .9500 no C45 C46 . 1.376(5) no C45 H45 . .9500 no C46 H46 . .9500 no C50 Cl1 . 1.748(4) no C50 Cl2 . 1.751(4) no C50 H50A . .9900 no C50 H50B . .9900 no