#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007199.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_2007199 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _publ_section_title ; (Phthalocyaninato)antimony Iodide ; loop_ _publ_author_name 'Kubiak, Ryszard' 'Razik, Mariola' _chemical_formula_moiety '[(C32 H16 N8) Sb]I' _chemical_formula_sum 'C32 H16 N8 Sb I' _chemical_formula_analytical 'C32 H16 N8 Sb I' _chemical_formula_weight 761.18 _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 10.458(2) _cell_length_b 10.925(2) _cell_length_c 12.097(2) _cell_angle_alpha 86.17(3) _cell_angle_beta 81.83(3) _cell_angle_gamma 76.31(3) _cell_volume 1328.4(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.903 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0387 _refine_ls_wR_factor_obs .0859 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 I1 .08350(4) .42595(3) .31839(3) .05202(11) Uani d . 1 . I Sb1 .13259(3) .66666(3) .46445(2) .03599(9) Uani d . 1 . Sb N1 -.0074(4) .8412(4) .5235(3) .0372(8) Uani d . 1 . N N2 .0680(4) .8637(4) .7003(3) .0424(9) Uani d . 1 . N N3 .2481(4) .7482(4) .5704(3) .0400(9) Uani d . 1 . N N4 .4734(4) .6528(4) .4917(3) .0446(9) Uani d . 1 . N N5 .3207(4) .6664(4) .3546(3) .0395(8) Uani d . 1 . N N6 .2490(4) .6723(4) .1717(3) .0401(9) Uani d . 1 . N N7 .0636(4) .7591(4) .3093(3) .0368(8) Uani d . 1 . N N8 -.1595(4) .8651(4) .3847(3) .0400(9) Uani d . 1 . N C1 -.1295(5) .8813(4) .4847(4) .0391(10) Uani d . 1 . C C2 -.2252(5) .9480(5) .5705(4) .0409(10) Uani d . 1 . C C3 -.3590(5) 1.0054(5) .5714(4) .0492(12) Uani d . 1 . C C4 -.4264(6) 1.0587(6) .6691(5) .0572(14) Uani d . 1 . C C5 -.3612(6) 1.0578(5) .7626(5) .0537(13) Uani d . 1 . C C6 -.2284(6) 1.0041(5) .7603(4) .0481(12) Uani d . 1 . C C7 -.1594(5) .9472(4) .6631(4) .0406(10) Uani d . 1 . C C8 -.0233(5) .8811(4) .6324(4) .0385(10) Uani d . 1 . C C9 .1930(5) .8068(4) .6700(4) .0427(11) Uani d . 1 . C C10 .2970(5) .7988(5) .7394(4) .0431(11) Uani d . 1 . C C11 .2976(7) .8404(6) .8453(5) .0536(13) Uani d . 1 . C C12 .4156(8) .8179(6) .8862(5) .068(2) Uani d . 1 . C C13 .5348(7) .7557(6) .8243(5) .063(2) Uani d . 1 . C C14 .5358(6) .7164(6) .7202(5) .0564(14) Uani d . 1 . C C15 .4157(5) .7373(5) .6775(4) .0436(11) Uani d . 1 . C C16 .3816(5) .7053(5) .5719(4) .0423(11) Uani d . 1 . C C17 .4452(5) .6389(5) .3910(4) .0426(10) Uani d . 1 . C C18 .5462(5) .6026(5) .2966(4) .0441(11) Uani d . 1 . C C19 .6852(5) .5658(5) .2867(5) .0495(12) Uani d . 1 . C C20 .7534(6) .5383(6) .1827(5) .0584(14) Uani d . 1 . C C21 .6867(6) .5478(6) .0884(5) .0591(14) Uani d . 1 . C C22 .5508(5) .5861(5) .0976(5) .0498(12) Uani d . 1 . C C23 .4810(5) .6099(4) .2035(4) .0417(10) Uani d . 1 . C C24 .3401(5) .6514(4) .2406(4) .0401(10) Uani d . 1 . C C25 .1227(5) .7213(4) .2034(4) .0382(10) Uani d . 1 . C C26 .0229(5) .7504(4) .1283(4) .0400(10) Uani d . 1 . C C27 .0299(6) .7315(5) .0154(4) .0485(12) Uani d . 1 . C C28 -.0858(6) .7697(5) -.0320(4) .0542(14) Uani d . 1 . C C29 -.2055(6) .8267(6) .0288(5) .0550(14) Uani d . 1 . C C30 -.2121(5) .8468(5) .1417(4) .0460(11) Uani d . 1 . C C31 -.0963(5) .8062(5) .1906(4) .0398(10) Uani d . 1 . C C32 -.0686(5) .8123(4) .3036(4) .0391(10) Uani d . 1 . C H3 -.394(5) 1.015(4) .505(4) .034(12) Uiso d . 1 . H H4 -.514(6) 1.091(5) .685(4) .050(15) Uiso d . 1 . H H5 -.408(6) 1.107(6) .821(5) .061(17) Uiso d . 1 . H H6 -.178(6) 1.003(6) .816(5) .069(19) Uiso d . 1 . H H11 .221(5) .880(4) .878(4) .026(12) Uiso d . 1 . H H12 .410(5) .822(5) .965(5) .047(14) Uiso d . 1 . H H13 .602(6) .758(6) .867(5) .063(17) Uiso d . 1 . H H14 .619(5) .681(5) .677(4) .042(14) Uiso d . 1 . H H19 .729(6) .581(6) .346(5) .064(18) Uiso d . 1 . H H20 .841(6) .519(5) .173(4) .050(15) Uiso d . 1 . H H21 .746(6) .530(5) .014(5) .054(15) Uiso d . 1 . H H22 .500(5) .593(5) .034(4) .049(15) Uiso d . 1 . H H27 .106(5) .696(5) -.025(4) .034(13) Uiso d . 1 . H H28 -.081(6) .753(6) -.105(5) .061(17) Uiso d . 1 . H H29 -.279(5) .851(5) -.010(4) .048(15) Uiso d . 1 . H H30 -.285(5) .882(5) .176(4) .047(16) Uiso d . 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 I1 .0589(2) .0469(2) .0519(2) -.0190(2) .0006(2) -.0060(2) Sb1 .0409(2) .0367(2) .0318(2) -.01035(13) -.00737(12) -.00022(12) N1 .042(2) .041(2) .030(2) -.012(2) -.007(2) -.001(2) N2 .055(2) .041(2) .035(2) -.016(2) -.009(2) -.001(2) N3 .042(2) .045(2) .035(2) -.011(2) -.009(2) -.002(2) N4 .042(2) .048(2) .043(2) -.005(2) -.014(2) .001(2) N5 .038(2) .045(2) .036(2) -.009(2) -.007(2) -.003(2) N6 .043(2) .043(2) .034(2) -.009(2) -.004(2) -.003(2) N7 .038(2) .041(2) .031(2) -.007(2) -.0057(15) -.0019(15) N8 .040(2) .047(2) .034(2) -.011(2) -.006(2) -.004(2) C1 .041(2) .039(2) .039(2) -.012(2) -.007(2) .002(2) C2 .044(3) .043(3) .033(2) -.010(2) .002(2) -.002(2) C3 .048(3) .060(3) .038(3) -.012(2) -.001(2) -.007(2) C4 .049(3) .056(3) .060(3) -.007(3) .005(3) -.002(3) C5 .067(4) .046(3) .044(3) -.011(3) .007(3) -.010(2) C6 .060(3) .045(3) .041(3) -.015(2) -.007(2) -.004(2) C7 .050(3) .034(2) .038(2) -.011(2) -.005(2) -.002(2) C8 .053(3) .034(2) .032(2) -.016(2) -.008(2) -.002(2) C9 .053(3) .039(2) .042(2) -.017(2) -.013(2) -.002(2) C10 .053(3) .043(3) .039(2) -.018(2) -.014(2) .003(2) C11 .065(4) .057(3) .045(3) -.019(3) -.015(3) -.009(2) C12 .095(5) .073(4) .049(3) -.026(4) -.037(3) -.005(3) C13 .072(4) .073(4) .054(3) -.019(3) -.035(3) -.002(3) C14 .055(3) .057(3) .062(3) -.015(3) -.026(3) .004(3) C15 .056(3) .042(3) .040(2) -.017(2) -.022(2) .005(2) C16 .048(3) .042(2) .040(2) -.011(2) -.015(2) .005(2) C17 .042(3) .042(3) .044(3) -.006(2) -.011(2) .000(2) C18 .043(3) .044(3) .046(3) -.012(2) -.007(2) .003(2) C19 .039(3) .051(3) .059(3) -.007(2) -.009(2) -.002(2) C20 .038(3) .060(3) .073(4) -.005(2) -.003(3) -.006(3) C21 .053(3) .052(3) .066(4) -.006(3) .008(3) -.010(3) C22 .049(3) .048(3) .051(3) -.005(2) -.004(2) -.010(2) C23 .039(2) .039(2) .046(3) -.008(2) -.005(2) .002(2) C24 .040(2) .042(2) .038(2) -.008(2) -.004(2) .000(2) C25 .044(3) .037(2) .037(2) -.015(2) -.008(2) -.002(2) C26 .047(3) .039(2) .035(2) -.011(2) -.007(2) -.004(2) C27 .056(3) .054(3) .034(2) -.009(3) -.006(2) -.006(2) C28 .076(4) .057(3) .031(2) -.013(3) -.015(3) .002(2) C29 .059(3) .062(3) .046(3) -.011(3) -.020(3) .001(3) C30 .041(3) .056(3) .041(3) -.010(2) -.009(2) -.002(2) C31 .041(2) .046(3) .035(2) -.013(2) -.008(2) .001(2) C32 .040(2) .042(2) .039(2) -.014(2) -.009(2) .001(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 Sb1 N7 . 2.202(4) yes Sb1 N1 . 2.203(4) yes Sb1 N5 . 2.211(4) yes Sb1 N3 . 2.236(4) yes N1 C1 . 1.387(6) yes N1 C8 . 1.390(6) yes N2 C9 . 1.319(6) yes N2 C8 . 1.319(6) yes N3 C16 . 1.366(6) yes N3 C9 . 1.387(6) yes N4 C16 . 1.319(6) yes N4 C17 . 1.321(6) yes N5 C24 . 1.380(6) yes N5 C17 . 1.392(6) yes N6 C25 . 1.314(6) yes N6 C24 . 1.324(6) yes N7 C32 . 1.377(6) yes N7 C25 . 1.384(6) yes N8 C32 . 1.323(6) yes N8 C1 . 1.324(6) yes C1 C2 . 1.439(6) no C2 C3 . 1.390(7) no C2 C7 . 1.394(7) no C3 C4 . 1.375(8) no C4 C5 . 1.400(8) no C5 C6 . 1.371(8) no C6 C7 . 1.391(7) no C7 C8 . 1.444(7) no C9 C10 . 1.450(6) no C10 C11 . 1.388(7) no C10 C15 . 1.401(7) no C11 C12 . 1.358(9) no C12 C13 . 1.407(10) no C13 C14 . 1.355(8) no C14 C15 . 1.389(7) no C15 C16 . 1.459(6) no C17 C18 . 1.448(7) no C18 C23 . 1.385(7) no C18 C19 . 1.404(7) no C19 C20 . 1.369(8) no C20 C21 . 1.406(9) no C21 C22 . 1.374(8) no C22 C23 . 1.390(7) no C23 C24 . 1.449(7) no C25 C26 . 1.445(6) no C26 C27 . 1.384(7) no C26 C31 . 1.388(7) no C27 C28 . 1.377(8) no C28 C29 . 1.387(8) no C29 C30 . 1.387(7) no C30 C31 . 1.388(7) no C31 C32 . 1.446(6) no