#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012155.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_2012155 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 924 _journal_page_last 925 _publ_section_title ; Iodo(phthalocyaninato)chromium(III) ; _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 'Janczak, Jan' 'Idemori, Ynara Marina' _chemical_formula_moiety 'C32 H16 N8 Cr I' _chemical_formula_sum 'C32 H16 Cr I N8' _chemical_formula_iupac '[CrI(C32 H16 N8 )]' _chemical_formula_weight 691.43 _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 13.173(3) _cell_length_b 10.424(2) _cell_length_c 19.435(4) _cell_angle_alpha 90.00 _cell_angle_beta 99.76(3) _cell_angle_gamma 90.00 _cell_volume 2630.1(10) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.746 _exptl_crystal_density_meas 1.74 _diffrn_ambient_temperature 293(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 I .242322(17) .21882(2) .128705(12) .05706(8) Uani d . 1 . . I Cr .31742(4) .04779(4) .05580(3) .04495(15) Uani d . 1 . . Cr N1 .22425(18) .0610(2) -.03695(12) .0403(6) Uani d . 1 . . N N2 .3069(2) .2378(2) -.08731(12) .0395(6) Uani d . 1 . . N N3 .41992(19) .1538(2) .01498(13) .0399(6) Uani d . 1 . . N N4 .57460(18) .1239(2) .10113(14) .0416(6) Uani d . 1 . . N N5 .43908(18) -.0243(2) .12028(12) .0392(6) Uani d . 1 . . N N6 .3552(2) -.2007(2) .17109(13) .0452(7) Uani d . 1 . . N N7 .2412(2) -.1149(2) .07079(13) .0427(7) Uani d . 1 . . N N8 .09697(18) -.1039(2) -.02391(14) .0427(6) Uani d . 1 . . N C1 .1326(2) -.0043(3) -.05579(17) .0409(8) Uani d . 1 . . C C2 .0767(3) .0510(3) -.11968(18) .0421(8) Uani d . 1 . . C C3 -.0178(3) .0228(3) -.16044(19) .0510(9) Uani d . 1 . . C H3 -.0581 -.0445 -.1489 .061 Uiso calc R 1 . . H C4 -.0499(3) .0971(4) -.21802(19) .0558(9) Uani d . 1 . . C H4 -.1129 .0799 -.2461 .067 Uiso calc R 1 . . H C5 .0095(3) .1970(4) -.23508(18) .0594(10) Uani d . 1 . . C H5 -.0151 .2457 -.2745 .071 Uiso calc R 1 . . H C6 .1036(3) .2279(3) -.19640(18) .0533(9) Uani d . 1 . . C H6 .1430 .2954 -.2088 .064 Uiso calc R 1 . . H C7 .1366(2) .1534(3) -.13800(17) .0426(8) Uani d . 1 . . C C8 .2297(3) .1570(3) -.08552(16) .0401(8) Uani d . 1 . . C C9 .3948(2) .2331(3) -.04200(17) .0382(8) Uani d . 1 . . C C10 .4820(2) .3184(3) -.04798(17) .0408(8) Uani d . 1 . . C C11 .4945(3) .4153(3) -.09425(17) .0482(9) Uani d . 1 . . C H11 .4425 .4359 -.1312 .058 Uiso calc R 1 . . H C12 .5870(3) .4805(3) -.08348(19) .0539(9) Uani d . 1 . . C H12 .5974 .5470 -.1134 .065 Uiso calc R 1 . . H C13 .6652(3) .4482(3) -.0285(2) .0571(10) Uani d . 1 . . C H13 .7263 .4947 -.0223 .068 Uiso calc R 1 . . H C14 .6544(2) .3490(3) .01720(17) .0478(9) Uani d . 1 . . C H14 .7076 .3268 .0531 .057 Uiso calc R 1 . . H C15 .5603(2) .2834(3) .00717(16) .0415(8) Uani d . 1 . . C C16 .5211(2) .1808(3) .04607(18) .0411(8) Uani d . 1 . . C C17 .5366(3) .0288(3) .13446(17) .0433(8) Uani d . 1 . . C C18 .5957(3) -.0365(3) .19499(17) .0444(8) Uani d . 1 . . C C19 .6964(3) -.0220(3) .23204(19) .0547(9) Uani d . 1 . . C H19 .7404 .0406 .2198 .066 Uiso calc R 1 . . H C20 .7274(3) -.1041(4) .28712(19) .0667(10) Uani d . 1 . . C H20 .7934 -.0961 .3128 .080 Uiso calc R 1 . . H C21 .6623(3) -.1988(4) .30524(19) .0667(10) Uani d . 1 . . C H21 .6865 -.2529 .3424 .080 Uiso calc R 1 . . H C22 .5646(3) -.2148(3) .27044(18) .0564(9) Uani d . 1 . . C H22 .5216 -.2781 .2831 .068 Uiso calc R 1 . . H C23 .5322(3) -.1323(3) .21519(17) .0444(8) Uani d . 1 . . C C24 .4338(3) -.1219(3) .16765(17) .0417(8) Uani d . 1 . . C C25 .2688(3) -.1981(3) .12615(18) .0449(8) Uani d . 1 . . C C26 .1877(3) -.2953(3) .12443(18) .0463(8) Uani d . 1 . . C C27 .1790(3) -.3995(3) .16736(18) .0552(9) Uani d . 1 . . C H27 .2296 -.4181 .2056 .066 Uiso calc R 1 . . H C28 .0922(3) -.4740(3) .1508(2) .0641(11) Uani d . 1 . . C H28 .0845 -.5453 .1782 .077 Uiso calc R 1 . . H C29 .0162(3) -.4459(3) .0948(2) .0687(12) Uani d . 1 . . C H29 -.0420 -.4979 .0859 .082 Uiso calc R 1 . . H C30 .0243(3) -.3413(3) .05101(18) .0572(10) Uani d . 1 . . C H30 -.0266 -.3225 .0131 .069 Uiso calc R 1 . . H C31 .1130(3) -.2670(3) .06740(17) .0439(8) Uani d . 1 . . C C32 .1479(3) -.1539(3) .03389(18) .0411(8) 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 I .05315(14) .05075(13) .06958(16) -.00677(14) .01698(11) -.01334(14) Cr .0431(3) .0424(3) .0497(3) -.0010(3) .0089(3) -.0016(3) N1 .0400(16) .0396(16) .0416(17) -.0073(13) .0075(14) -.0036(13) N2 .0400(16) .0420(17) .0373(15) -.0084(13) .0094(14) -.0006(13) N3 .0362(17) .0444(16) .0397(17) -.0033(13) .0083(14) -.0024(13) N4 .0394(17) .0442(17) .0411(17) .0028(14) .0065(14) -.0044(14) N5 .0368(17) .0388(16) .0412(16) -.0010(13) .0045(14) -.0007(14) N6 .0540(19) .0354(16) .0487(18) -.0013(16) .0159(16) -.0015(14) N7 .0506(18) .0360(15) .0425(18) .0015(14) .0109(15) -.0026(14) N8 .0406(17) .0470(17) .0429(18) -.0058(14) .0139(15) -.0070(15) C1 .038(2) .047(2) .039(2) -.0008(18) .0127(18) -.0123(18) C2 .036(2) .043(2) .048(2) -.0009(17) .0108(19) -.0124(18) C3 .040(2) .054(2) .059(2) -.0031(18) .010(2) -.008(2) C4 .043(2) .071(3) .051(2) -.005(2) -.0021(19) -.009(2) C5 .053(2) .070(3) .053(2) .004(2) .003(2) .002(2) C6 .047(2) .053(2) .061(2) -.008(2) .013(2) .004(2) C7 .039(2) .047(2) .041(2) .0003(17) .0043(18) -.0012(18) C8 .046(2) .039(2) .037(2) .0023(17) .0123(18) -.0021(16) C9 .0302(19) .042(2) .043(2) -.0047(17) .0090(17) -.0091(17) C10 .047(2) .035(2) .043(2) -.0041(16) .0133(19) -.0121(16) C11 .050(2) .050(2) .046(2) -.0033(19) .0111(18) -.0033(18) C12 .056(3) .048(2) .061(3) -.014(2) .019(2) -.005(2) C13 .045(2) .054(2) .077(3) -.0092(19) .024(2) -.022(2) C14 .035(2) .055(2) .055(2) -.0098(17) .0148(18) -.0139(19) C15 .047(2) .0398(18) .043(2) -.0004(19) .0222(18) -.0114(18) C16 .035(2) .043(2) .047(2) .0001(16) .0136(18) -.0073(17) C17 .042(2) .044(2) .044(2) .0085(18) .0090(19) -.0051(18) C18 .040(2) .046(2) .046(2) .0084(18) .0051(19) -.0160(18) C19 .051(3) .051(2) .060(3) .0006(19) .006(2) -.012(2) C20 .059(3) .080(3) .053(3) .019(2) -.012(2) -.007(2) C21 .077(3) .051(2) .066(3) .011(2) -.008(2) .004(2) C22 .064(3) .043(2) .059(2) .006(2) .003(2) -.001(2) C23 .052(2) .033(2) .047(2) .0143(18) .006(2) -.0030(17) C24 .052(2) .035(2) .040(2) .0066(18) .0120(19) -.0075(17) C25 .046(2) .045(2) .044(2) .0017(18) .0100(19) -.008(2) C26 .054(2) .037(2) .055(2) -.0092(19) .030(2) -.0090(19) C27 .067(3) .045(2) .057(2) .001(2) .023(2) .0040(19) C28 .091(3) .040(2) .069(3) -.011(2) .038(3) .001(2) C29 .076(3) .043(2) .097(3) -.017(2) .043(3) -.002(2) C30 .056(2) .053(2) .067(3) -.008(2) .022(2) .000(2) C31 .043(2) .043(2) .049(2) .0000(18) .0166(19) -.0047(19) C32 .041(2) .040(2) .043(2) -.0021(17) .0096(19) -.0063(18) 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 I Cr . 2.5769(7) y Cr N5 . 2.006(2) y Cr N1 . 2.006(3) y Cr N3 . 2.009(2) y Cr N7 . 2.016(2) y N1 C1 . 1.380(3) ? N1 C8 . 1.386(3) ? N2 C8 . 1.326(3) ? N2 C9 . 1.331(3) ? N3 C9 . 1.377(3) ? N3 C16 . 1.395(4) ? N4 C16 . 1.318(4) ? N4 C17 . 1.328(4) ? N5 C24 . 1.382(4) ? N5 C17 . 1.383(3) ? N6 C25 . 1.312(4) ? N6 C24 . 1.332(4) ? N7 C32 . 1.376(4) ? N7 C25 . 1.382(4) ? N8 C32 . 1.315(4) ? N8 C1 . 1.334(4) ? C1 C2 . 1.451(4) ? C2 C3 . 1.389(4) ? C2 C7 . 1.409(4) ? C3 C4 . 1.368(4) ? C4 C5 . 1.376(4) ? C5 C6 . 1.374(4) ? C6 C7 . 1.383(4) ? C7 C8 . 1.457(4) ? C9 C10 . 1.474(4) ? C10 C11 . 1.381(4) ? C10 C15 . 1.404(4) ? C11 C12 . 1.380(4) ? C12 C13 . 1.394(4) ? C13 C14 . 1.386(4) ? C14 C15 . 1.400(4) ? C15 C16 . 1.455(4) ? C17 C18 . 1.464(4) ? C18 C23 . 1.401(4) ? C18 C19 . 1.406(4) ? C19 C20 . 1.377(4) ? C20 C21 . 1.391(4) ? C21 C22 . 1.359(4) ? C22 C23 . 1.386(4) ? C23 C24 . 1.462(4) ? C25 C26 . 1.468(4) ? C26 C31 . 1.384(4) ? C26 C27 . 1.386(4) ? C27 C28 . 1.374(4) ? C28 C29 . 1.381(5) ? C29 C30 . 1.398(4) ? C30 C31 . 1.393(4) ? C31 C32 . 1.458(4) ?