#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011059.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_2011059 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e238 _journal_page_last e239 _publ_section_title ; Tris(1,10-phenanthroline-N,N')chromium(III) triperchlorate hydrate ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Luck, Rudy L.' 'Gawryszewska, Paula' 'Riehl, James P.' _chemical_formula_moiety 'C36 H24 Cr1 N6 3+, 3Cl O4 1-, H2 O1' _chemical_formula_sum 'C36 H26 Cl3 Cr N6 O13' _[local]_cod_chemical_formula_sum_orig 'C36 H26 Cl3 Cr1 N6 O13' _chemical_formula_iupac '[Cr (C12 H8 N2)3] (Cl O4)3, H2 O' _chemical_formula_weight 908.98 _symmetry_cell_setting monoclinic 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 17.6320(4) _cell_length_b 18.2840(4) _cell_length_c 22.9980(4) _cell_angle_alpha 90 _cell_angle_beta 91.2700(14) _cell_angle_gamma 90 _cell_volume 7412.4(3) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _exptl_crystal_density_diffrn 1.629 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 Cr1 .72094(4) .02683(4) .37656(3) .0319(2) Uani d . 1 . . Cr Cl1 .45649(7) .13697(7) .46656(5) .0437(3) Uani d D 1 . . Cl O11 .4854(2) .0804(2) .42957(16) .0548(10) Uani d D 1 . . O O12 .4731(2) .2052(2) .4394(2) .0821(15) Uani d D 1 . . O O13 .37564(18) .12992(19) .47144(15) .0473(9) Uani d D 1 . . O O14 .4923(3) .1334(4) .52229(18) .117(2) Uani d D 1 . . O Cl2 .68383(7) .21587(9) .73064(5) .0518(4) Uani d D 1 . . Cl O21 .73669(19) .2070(2) .77732(14) .0485(9) Uani d D 1 . . O O22 .7216(2) .2423(2) .67984(14) .0539(10) Uani d D 1 . . O O23 .6226(3) .2614(3) .74633(18) .114(2) Uani d D 1 . . O O24 .6506(2) .1442(3) .71789(18) .0873(16) Uani d D 1 . . O Cl3 .94375(16) .01916(18) .07176(12) .0576(8) Uani d PD .486(2) . . Cl O31 .9015(4) .0778(4) .0919(3) .0521(19) Uani d PD .486(2) . . O O32 .8897(5) -.0247(5) .0480(3) .078(3) Uani d PD .486(2) . . O O33 .9956(6) .0391(6) .0297(4) .102(4) Uani d PD .486(2) . . O O34 .9809(8) -.0114(7) .1190(5) .130(5) Uani d PD .486(2) . . O Cl4 1.00489(17) -.09442(19) .16678(13) .0676(9) Uani d PD .514(2) . . Cl O41 1.0516(4) -.1485(4) .1726(3) .0483(17) Uiso d PD .514(2) . . O O42 .9398(4) -.1160(4) .1338(3) .071(2) Uani d PD .514(2) . . O O43 1.0366(6) -.0317(5) .1411(7) .128(5) Uani d PD .514(2) . . O O44 .9820(7) -.0740(9) .2218(4) .168(7) Uani d PD .514(2) . . O O50 .5873(6) .3942(6) .7921(5) .075(3) Uani d P .53 . . O O501 .5519(7) .4069(9) .7690(5) .100(5) Uani d P .47 . . O N1 .69576(19) .0595(2) .45918(15) .0325(8) Uani d . 1 . . N N2 .8119(2) .0935(2) .39209(14) .0309(8) Uani d . 1 . . N C1 .8698(2) .1095(3) .35823(19) .0363(10) Uani d . 1 . . C H1 .8723 .0867 .3212 .054 Uiso calc R 1 . . H C2 .9268(3) .1584(3) .3748(2) .0443(12) Uani d . 1 . . C H2 .967 .1684 .3492 .067 Uiso calc R 1 . . H C3 .9251(3) .1921(3) .4283(2) .0402(11) Uani d . 1 . . C H3 .9641 .2254 .4399 .06 Uiso calc R 1 . . H C4 .8646(2) .1767(3) .46594(18) .0338(10) Uani d . 1 . . C C5 .8575(3) .2061(3) .5229(2) .0406(11) Uani d . 1 . . C H5 .8946 .2397 .537 .061 Uiso calc R 1 . . H C6 .7999(3) .1878(3) .5574(2) .0413(11) Uani d . 1 . . C H6 .7973 .2086 .5952 .062 Uiso calc R 1 . . H C7 .7422(3) .1373(3) .53808(19) .0362(10) Uani d . 1 . . C C8 .6833(3) .1125(3) .57227(19) .0384(11) Uani d . 1 . . C H8 .6776 .1308 .6106 .058 Uiso calc R 1 . . H C9 .6334(3) .0612(3) .55017(19) .0398(11) Uani d . 1 . . C H9 .5943 .0424 .5737 .06 Uiso calc R 1 . . H C10 .6404(3) .0370(3) .49325(19) .0367(10) Uani d . 1 . . C H10 .6043 .0031 .4781 .055 Uiso calc R 1 . . H C11 .7475(2) .1078(2) .48176(17) .0308(9) Uani d . 1 . . C C12 .8096(2) .1276(3) .44603(17) .0332(10) Uani d . 1 . . C N3 .6650(2) .1100(2) .33495(15) .0338(8) Uani d . 1 . . N N4 .7536(2) .0046(2) .29317(16) .0392(9) Uani d . 1 . . N C13 .6209(3) .1617(3) .3571(2) .0414(11) Uani d . 1 . . C H13 .6125 .1621 .3977 .062 Uiso calc R 1 . . H C14 .5864(3) .2160(3) .3216(2) .0524(13) Uani d . 1 . . C H14 .5554 .2525 .3384 .079 Uiso calc R 1 . . H C15 .5980(3) .2154(3) .2632(2) .0549(15) Uani d . 1 . . C H15 .5754 .2523 .2394 .082 Uiso calc R 1 . . H C16 .6426(3) .1613(3) .2377(2) .0478(13) Uani d . 1 . . C C17 .6566(3) .1531(4) .1765(2) .0584(16) Uani d . 1 . . C H17 .6345 .1869 .1498 .088 Uiso calc R 1 . . H C18 .7007(4) .0979(4) .1561(2) .0613(17) Uani d . 1 . . C H18 .7081 .0937 .1154 .092 Uiso calc R 1 . . H C19 .7357(3) .0469(3) .1944(2) .0523(15) Uani d . 1 . . C C20 .7831(3) -.0103(4) .1769(2) .0623(18) Uani d . 1 . . C H20 .7936 -.016 .1368 .094 Uiso calc R 1 . . H C21 .8143(4) -.0578(4) .2162(3) .0631(17) Uani d . 1 . . C H21 .8468 -.096 .204 .095 Uiso calc R 1 . . H C22 .7980(3) -.0497(3) .2738(2) .0495(13) Uani d . 1 . . C H22 .8189 -.0835 .3011 .074 Uiso calc R 1 . . H C23 .7224(3) .0523(3) .25373(19) .0415(12) Uani d . 1 . . C C24 .6761(3) .1085(3) .2753(2) .0434(12) Uani d . 1 . . C N5 .6305(2) -.0423(2) .36434(15) .0314(8) Uani d . 1 . . N N6 .7685(2) -.0666(2) .40930(16) .0371(9) Uani d . 1 . . N C25 .5617(2) -.0295(3) .34095(17) .0342(10) Uani d . 1 . . C H25 .5482 .0196 .332 .051 Uiso calc R 1 . . H C26 .5090(3) -.0842(3) .32908(19) .0381(11) Uani d . 1 . . C H26 .4609 -.0726 .3121 .057 Uiso calc R 1 . . H C27 .5275(3) -.1547(3) .34218(19) .0437(12) Uani d . 1 . . C H27 .4922 -.1927 .3336 .065 Uiso calc R 1 . . H C28 .5980(3) -.1721(3) .36824(19) .0384(11) Uani d . 1 . . C C29 .6222(3) -.2429(3) .3854(2) .0475(13) Uani d . 1 . . C H29 .5893 -.2834 .3787 .071 Uiso calc R 1 . . H C30 .6900(3) -.2540(3) .4107(2) .0483(13) Uani d . 1 . . C H30 .7033 -.3021 .4228 .072 Uiso calc R 1 . . H C31 .7432(3) -.1964(3) .4203(2) .0433(12) Uani d . 1 . . C C32 .8150(3) -.2049(3) .4456(2) .0510(13) Uani d . 1 . . C H32 .8319 -.2519 .4577 .077 Uiso calc R 1 . . H C33 .8614(3) -.1451(3) .4528(2) .0561(15) Uani d . 1 . . C H33 .9101 -.1507 .4707 .084 Uiso calc R 1 . . H C34 .8371(3) -.0758(3) .4339(2) .0475(12) Uani d . 1 . . C H34 .8699 -.0349 .4386 .071 Uiso calc R 1 . . H C35 .7219(3) -.1254(3) .40331(19) .0364(11) Uani d . 1 . . C C36 .6487(3) -.1130(3) .37809(18) .0365(11) Uani d . 1 . . C 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 Cr1 .0309(4) .0389(4) .0259(3) -.0015(3) .0005(3) -.0012(3) Cl1 .0402(6) .0529(8) .0379(6) .0115(6) -.0024(5) -.0098(5) O11 .052(2) .056(2) .057(2) .0093(18) .0141(18) -.0136(19) O12 .051(2) .045(2) .151(5) -.0030(19) .024(3) -.003(3) O13 .0392(19) .046(2) .058(2) .0030(16) .0100(16) -.0026(17) O14 .086(3) .219(7) .045(2) .094(4) -.021(2) -.035(3) Cl2 .0452(7) .0801(10) .0301(6) .0153(7) .0036(5) -.0037(6) O21 .052(2) .052(2) .0404(18) -.0090(17) -.0039(16) .0010(16) O22 .059(2) .067(3) .0364(18) .0066(19) .0073(16) .0023(17) O23 .125(4) .165(5) .051(3) .100(4) .034(3) .036(3) O24 .062(3) .140(5) .060(3) -.053(3) .004(2) -.022(3) Cl3 .0560(16) .075(2) .0421(14) -.0114(15) .0002(12) .0105(14) O31 .047(4) .042(4) .068(5) .006(3) .009(4) .024(4) O32 .126(8) .061(6) .048(5) -.053(6) .015(5) -.006(4) O33 .104(8) .124(9) .078(7) -.045(7) .017(6) -.004(6) O34 .122(11) .139(12) .126(10) .004(10) -.031(9) .064(9) Cl4 .0550(17) .083(2) .0648(18) -.0136(16) .0089(14) -.0168(16) O42 .071(5) .072(6) .069(5) -.001(4) -.005(4) -.021(4) O43 .077(7) .046(6) .261(17) -.019(5) .033(9) .002(8) O44 .116(10) .32(2) .061(6) -.030(13) -.014(6) -.032(10) O50 .062(6) .075(6) .085(7) -.015(5) -.013(5) -.002(6) O501 .072(8) .171(14) .056(7) -.027(9) -.002(5) -.026(8) N1 .0290(18) .041(2) .0273(17) .0021(16) -.0005(15) .0027(16) N2 .0321(19) .034(2) .0265(17) -.0010(16) .0014(14) -.0017(15) C1 .034(2) .043(3) .032(2) -.001(2) .0031(18) -.002(2) C2 .035(3) .060(3) .039(3) -.002(2) .004(2) -.008(2) C3 .030(2) .049(3) .042(3) -.003(2) -.0024(19) -.006(2) C4 .034(2) .037(3) .031(2) -.0020(19) -.0005(18) -.0020(19) C5 .042(3) .041(3) .039(2) -.002(2) -.003(2) -.008(2) C6 .047(3) .042(3) .035(2) .005(2) -.004(2) -.011(2) C7 .037(2) .039(3) .033(2) .007(2) -.0002(19) -.002(2) C8 .037(2) .049(3) .029(2) .006(2) .0016(19) -.002(2) C9 .036(2) .055(3) .029(2) .005(2) .0022(19) .004(2) C10 .035(2) .043(3) .033(2) .000(2) .0014(18) .002(2) C11 .032(2) .032(2) .029(2) .0042(19) -.0030(17) .0004(18) C12 .034(2) .041(3) .025(2) .005(2) .0002(17) -.0009(19) N3 .0333(19) .040(2) .0279(18) -.0038(17) -.0015(15) .0023(16) N4 .036(2) .048(2) .034(2) -.0102(18) .0048(16) -.0059(18) C13 .037(3) .048(3) .038(2) -.003(2) .001(2) .001(2) C14 .043(3) .049(3) .064(4) -.003(2) -.010(3) .009(3) C15 .045(3) .065(4) .054(3) -.012(3) -.018(2) .031(3) C16 .040(3) .064(4) .039(3) -.014(3) -.008(2) .016(3) C17 .064(4) .068(4) .042(3) -.030(3) -.017(3) .019(3) C18 .070(4) .078(5) .036(3) -.036(4) .001(3) .007(3) C19 .052(3) .075(4) .030(2) -.032(3) .003(2) -.006(3) C20 .072(4) .076(4) .040(3) -.037(3) .023(3) -.022(3) C21 .071(4) .070(4) .050(3) -.023(3) .023(3) -.025(3) C22 .047(3) .052(3) .049(3) -.015(2) .012(2) -.016(2) C23 .041(3) .052(3) .031(2) -.018(2) .000(2) -.003(2) C24 .041(3) .057(3) .032(2) -.020(2) -.004(2) .004(2) N5 .035(2) .035(2) .0249(17) -.0040(16) .0050(15) -.0040(15) N6 .0305(19) .045(2) .036(2) .0073(17) -.0005(16) -.0030(18) C25 .034(2) .043(3) .026(2) .001(2) .0018(17) .000(2) C26 .036(2) .044(3) .034(2) -.005(2) .0042(19) -.005(2) C27 .043(3) .054(3) .034(2) -.015(2) .011(2) -.012(2) C28 .046(3) .036(3) .033(2) -.003(2) .013(2) -.004(2) C29 .058(3) .041(3) .045(3) -.004(2) .014(3) -.005(2) C30 .070(4) .033(3) .043(3) .008(3) .020(3) -.003(2) C31 .049(3) .045(3) .036(2) .010(2) .011(2) -.007(2) C32 .060(3) .049(3) .045(3) .017(3) .006(3) -.003(3) C33 .050(3) .068(4) .050(3) .023(3) -.005(2) -.003(3) C34 .046(3) .050(3) .046(3) .008(2) -.007(2) -.004(2) C35 .045(3) .036(3) .028(2) .006(2) .0075(19) -.0056(19) C36 .039(2) .044(3) .026(2) .004(2) .0095(19) -.008(2) 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 Cr1 N2 . 2.040(4) ? Cr1 N6 . 2.040(4) ? Cr1 N3 . 2.040(4) ? Cr1 N5 . 2.049(4) ? Cr1 N1 . 2.050(3) ? Cr1 N4 . 2.055(4) ? Cl1 O14 . 1.418(4) ? Cl1 O12 . 1.429(4) ? Cl1 O13 . 1.438(3) ? Cl1 O11 . 1.440(3) ? Cl2 O21 . 1.415(3) ? Cl2 O23 . 1.416(4) ? Cl2 O22 . 1.441(3) ? Cl2 O24 . 1.463(5) ? Cl3 O32 . 1.352(8) ? Cl3 O34 . 1.376(10) ? Cl3 O31 . 1.391(7) ? Cl3 O33 . 1.394(9) ? O34 O43 . 1.156(14) ? O34 Cl4 . 1.915(11) ? Cl4 O41 . 1.292(7) ? Cl4 O44 . 1.388(10) ? Cl4 O43 . 1.411(9) ? Cl4 O42 . 1.418(8) ? O44 O44 2_755 1.432(19) ? O50 O501 . .843(13) ? N1 C10 . 1.330(5) ? N1 C11 . 1.365(6) ? N2 C1 . 1.330(5) ? N2 C12 . 1.390(5) ? C1 C2 . 1.392(7) ? C2 C3 . 1.378(6) ? C3 C4 . 1.416(6) ? C4 C12 . 1.392(6) ? C4 C5 . 1.425(6) ? C5 C6 . 1.344(6) ? C6 C7 . 1.438(7) ? C7 C8 . 1.393(6) ? C7 C11 . 1.407(6) ? C8 C9 . 1.375(7) ? C9 C10 . 1.390(6) ? C11 C12 . 1.429(6) ? N3 C13 . 1.331(6) ? N3 C24 . 1.391(6) ? N4 C22 . 1.346(6) ? N4 C23 . 1.365(6) ? C13 C14 . 1.413(7) ? C14 C15 . 1.363(8) ? C15 C16 . 1.401(8) ? C16 C24 . 1.415(7) ? C16 C17 . 1.443(7) ? C17 C18 . 1.364(9) ? C18 C19 . 1.415(8) ? C19 C23 . 1.393(6) ? C19 C20 . 1.404(9) ? C20 C21 . 1.362(9) ? C21 C22 . 1.369(7) ? C23 C24 . 1.409(7) ? N5 C25 . 1.337(5) ? N5 C36 . 1.368(6) ? N6 C34 . 1.335(6) ? N6 C35 . 1.359(6) ? C25 C26 . 1.388(6) ? C26 C27 . 1.363(7) ? C27 C28 . 1.405(7) ? C28 C36 . 1.416(7) ? C28 C29 . 1.417(7) ? C29 C30 . 1.334(8) ? C30 C31 . 1.424(7) ? C31 C32 . 1.390(7) ? C31 C35 . 1.404(7) ? C32 C33 . 1.373(8) ? C33 C34 . 1.404(8) ? C35 C36 . 1.421(7) ? _cod_database_code 2011059