#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/64/2006416.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_2006416 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1051 _journal_page_last 1054 _publ_section_title ; Isostructural Complexes of Diiodo(phthalocyaninato)germanium(IV) and -tin(IV) ; loop_ _publ_author_name 'Ejsmont, Krzysztof' 'Kubiak, Ryszard' _chemical_formula_sum 'C32 H16 I2 N8 Sn' _chemical_formula_structural 'see file mpci.ps' _chemical_formula_iupac '[Sn I2 (C32 H16 N8)]' _chemical_formula_weight 885.031 _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 7.618(2) _cell_length_b 8.551(2) _cell_length_c 11.602(2) _cell_angle_alpha 73.34(3) _cell_angle_beta 77.20(3) _cell_angle_gamma 87.05(3) _cell_volume 706.0(3) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.0816 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0300 _refine_ls_wR_factor_obs .0740 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 .22649(3) .16641(3) .38560(2) .05290(8) Uani d . 1 . I Sn1 .5000 .0000 .5000 .03076(7) Uani d S 1 . Sn N1 .6170(3) .3291(3) .5763(2) .0332(4) Uani d . 1 . N N2 .4211(3) .0897(3) .6499(2) .0313(4) Uani d . 1 . N N3 .2311(3) -.1386(3) .7840(2) .0344(4) Uani d . 1 . N N4 .3337(3) -.1983(3) .5881(2) .0338(4) Uani d . 1 . N C1 .5003(4) .2228(3) .6615(2) .0313(5) Uani d . 1 . C C2 .4376(4) .2257(3) .7885(2) .0330(5) Uani d . 1 . C C3 .4725(5) .3328(4) .8512(3) .0420(6) Uani d . 1 . C C4 .3964(5) .2952(5) .9759(3) .0526(8) Uani d . 1 . C C5 .2865(5) .1598(5) 1.0363(3) .0503(8) Uani d . 1 . C C6 .2480(5) .0531(4) .9741(3) .0421(6) Uani d . 1 . C C7 .3268(4) .0882(3) .8495(2) .0331(5) Uani d . 1 . C C8 .3180(4) .0020(3) .7595(2) .0311(5) Uani d . 1 . C C9 .2366(4) -.2276(3) .7057(2) .0316(5) Uani d . 1 . C C10 .1376(4) -.3799(3) .7344(2) .0323(5) Uani d . 1 . C C11 .0174(4) -.4631(4) .8385(3) .0393(6) Uani d . 1 . C C12 -.0587(5) -.6063(4) .8359(3) .0470(7) Uani d . 1 . C C13 -.0152(5) -.6621(4) .7330(3) .0479(7) Uani d . 1 . C C14 .1058(4) -.5789(3) .6276(3) .0392(6) Uani d . 1 . C C15 .1835(4) -.4363(3) .6297(2) .0325(5) Uani d . 1 . C C16 .3097(4) -.3195(3) .5364(2) .0319(5) Uani d . 1 . C H1 .541(5) .431(5) .807(4) .050(10) Uiso d . 1 . H H2 .426(7) .359(6) 1.021(5) .077(14) Uiso d . 1 . H H3 .250(6) .135(5) 1.119(4) .066(13) Uiso d . 1 . H H4 .183(5) -.051(5) 1.017(4) .051(10) Uiso d . 1 . H H5 -.012(5) -.423(4) .900(3) .039(9) Uiso d . 1 . H H6 -.147(6) -.668(6) .916(4) .073(14) Uiso d . 1 . H H7 -.071(6) -.773(5) .742(4) .064(12) Uiso d . 1 . H H8 .129(4) -.613(4) .563(3) .035(9) 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 .05725(14) .0667(2) .04718(13) .02346(11) -.02611(10) -.02817(11) Sn1 .03870(13) .03325(12) .02205(11) -.00363(9) -.00229(8) -.01307(8) N1 .0390(12) .0357(11) .0278(10) .0003(9) -.0062(8) -.0142(8) N2 .0374(11) .0359(10) .0237(9) -.0018(8) -.0045(8) -.0146(8) N3 .0409(12) .0375(11) .0266(10) -.0002(9) -.0052(8) -.0132(8) N4 .0416(12) .0343(10) .0265(10) -.0052(9) -.0017(8) -.0135(8) C1 .0374(13) .0338(11) .0270(11) .0034(9) -.0084(9) -.0147(9) C2 .0367(13) .0379(12) .0282(11) .0044(10) -.0071(9) -.0159(9) C3 .052(2) .0448(15) .0364(14) .0009(12) -.0094(12) -.0225(12) C4 .068(2) .061(2) .041(2) -.002(2) -.0105(15) -.0334(15) C5 .067(2) .062(2) .0271(13) .001(2) -.0052(13) -.0232(13) C6 .053(2) .047(2) .0272(12) .0020(13) -.0041(11) -.0160(11) C7 .0391(13) .0389(13) .0259(11) .0051(10) -.0079(9) -.0164(9) C8 .0357(12) .0373(12) .0219(10) .0036(9) -.0043(9) -.0129(9) C9 .0381(13) .0315(11) .0250(11) -.0013(9) -.0053(9) -.0084(9) C10 .0388(13) .0317(11) .0261(11) .0015(9) -.0088(9) -.0066(9) C11 .044(2) .0408(14) .0303(13) .0000(11) -.0058(11) -.0071(11) C12 .052(2) .0394(15) .043(2) -.0069(13) -.0075(13) -.0024(12) C13 .054(2) .0368(14) .051(2) -.0073(13) -.0122(14) -.0075(13) C14 .046(2) .0327(12) .0408(15) .0003(11) -.0127(12) -.0118(11) C15 .0361(13) .0320(11) .0303(12) .0036(9) -.0087(9) -.0099(9) C16 .0377(13) .0321(11) .0287(11) -.0013(9) -.0066(9) -.0132(9) 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 I1 Sn1 . 2.8222(10) yes Sn1 N4 2_656 2.044(2) ? Sn1 N4 . 2.044(2) yes Sn1 N2 2_656 2.056(2) ? Sn1 N2 . 2.056(2) yes Sn1 I1 2_656 2.8222(10) ? N1 C16 2_656 1.327(3) yes N1 C1 . 1.331(3) yes N2 C8 . 1.367(3) yes N2 C1 . 1.368(3) yes N3 C8 . 1.329(3) yes N3 C9 . 1.336(3) yes N4 C9 . 1.359(3) yes N4 C16 . 1.376(3) yes C1 C2 . 1.452(3) yes C2 C3 . 1.389(4) ? C2 C7 . 1.399(4) yes C3 C4 . 1.384(5) ? C4 C5 . 1.381(5) ? C5 C6 . 1.392(4) ? C6 C7 . 1.388(4) ? C7 C8 . 1.455(3) yes C9 C10 . 1.455(3) yes C10 C11 . 1.374(4) ? C10 C15 . 1.400(4) yes C11 C12 . 1.392(4) ? C12 C13 . 1.378(5) ? C13 C14 . 1.386(5) ? C14 C15 . 1.391(4) ? C15 C16 . 1.453(4) yes C16 N1 2_656 1.327(3) ? _cod_database_code 2006416