#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010546.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_2010546 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 22 _journal_page_last 23 _publ_section_title ; [Fe(C~12~H~8~N~3~O~2~)Cl~2~(ROH)], with R = Me and Et ; loop_ _publ_author_name 'Kajiwara, Takashi ' 'Ito, Tasuku ' _chemical_formula_moiety 'C13 H12 Cl2 Fe N3 O3' _chemical_formula_sum 'C13 H12 Cl2 Fe N3 O3' _chemical_formula_iupac '[Fe (C12 H8 N3 O2) Cl2 (C1 H4 O1)]' _chemical_formula_weight 385.01 _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 8.3695(11) _cell_length_b 8.5208(11) _cell_length_c 11.7567(16) _cell_angle_alpha 101.532(2) _cell_angle_beta 97.517(2) _cell_angle_gamma 109.958(3) _cell_volume 753.91(17) _cell_formula_units_Z 2 _cell_measurement_temperature 223(2) _exptl_crystal_density_diffrn 1.696 _diffrn_ambient_temperature 223(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 Fe1 .67363(5) .30928(5) .71699(3) .02223(14) Uani d . 1 . . Fe Cl1 .62848(10) .32589(11) .52714(6) .0369(2) Uani d . 1 . . Cl Cl2 .40061(9) .11938(10) .71164(6) .03317(19) Uani d . 1 . . Cl O1 .8151(3) .5097(3) 1.08622(16) .0302(5) Uani d . 1 . . O O2 .9078(3) .2231(3) 1.02267(17) .0346(5) Uani d . 1 . . O O3 .9461(3) .4890(3) .73200(18) .0271(5) Uani d . 1 . . O N1 .6293(3) .5291(3) .80433(19) .0241(5) Uani d . 1 . . N N2 .7718(3) .3386(3) .89498(18) .0209(5) Uani d . 1 . . N N3 .7841(3) .1191(3) .7087(2) .0249(5) Uani d . 1 . . N C1 .5505(4) .6172(4) .7509(3) .0308(7) Uani d . 1 . . C C2 .5200(4) .7541(4) .8151(3) .0367(8) Uani d . 1 . . C C3 .5703(4) .8007(4) .9372(3) .0392(8) Uani d . 1 . . C C4 .6513(4) .7105(4) .9932(3) .0310(7) Uani d . 1 . . C C5 .6779(3) .5755(3) .9235(2) .0229(6) Uani d . 1 . . C C6 .7636(3) .4699(3) .9783(2) .0214(6) Uani d . 1 . . C C7 .8510(3) .2302(3) .9238(2) .0231(6) Uani d . 1 . . C C8 .8619(3) .1106(3) .8139(2) .0229(6) Uani d . 1 . . C C9 .9448(4) -.0035(4) .8204(3) .0318(7) Uani d . 1 . . C C10 .9462(4) -.1118(4) .7174(3) .0400(8) Uani d . 1 . . C C11 .8640(5) -.1061(4) .6100(3) .0410(8) Uani d . 1 . . C C12 .7835(4) .0119(4) .6083(3) .0329(7) Uani d . 1 . . C C13 1.0563(5) .4632(6) .6531(3) .0425(9) Uani d . 1 . . C H1 .525(4) .585(4) .671(3) .025(8) Uiso d . 1 . . H H2 .466(5) .805(4) .771(3) .050(10) Uiso d . 1 . . H H3A .553(4) .895(4) .982(3) .036(9) Uiso d . 1 . . H H3B .992(5) .516(5) .790(3) .049(12) Uiso d . 1 . . H H4 .682(4) .736(4) 1.076(3) .034(8) Uiso d . 1 . . H H9 .997(4) -.004(4) .897(3) .034(9) Uiso d . 1 . . H H10 .995(5) -.193(5) .718(3) .059(11) Uiso d . 1 . . H H11 .855(4) -.188(4) .532(3) .044(9) Uiso d . 1 . . H H12 .729(4) .021(4) .540(3) .030(8) Uiso d . 1 . . H H13A .993(5) .413(5) .574(4) .059(11) Uiso d . 1 . . H H13B 1.130(5) .580(5) .642(3) .060(12) Uiso d . 1 . . H H13C 1.138(6) .417(6) .690(4) .090(15) 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 Fe1 .0254(2) .0262(2) .0169(2) .01305(19) .00087(15) .00605(16) Cl1 .0365(4) .0544(5) .0210(3) .0184(4) .0002(3) .0146(3) Cl2 .0274(4) .0356(4) .0298(4) .0073(3) .0041(3) .0038(3) O1 .0355(12) .0344(12) .0195(10) .0152(10) .0015(8) .0034(8) O2 .0448(13) .0416(13) .0261(11) .0245(11) .0027(9) .0164(9) O3 .0268(12) .0332(12) .0196(11) .0102(10) .0014(9) .0074(9) N1 .0218(12) .0261(13) .0272(12) .0114(11) .0029(10) .0105(10) N2 .0245(13) .0224(12) .0178(10) .0128(11) .0009(9) .0053(9) N3 .0258(13) .0254(13) .0254(12) .0121(11) .0045(10) .0073(10) C1 .0261(16) .0313(17) .0388(18) .0126(14) .0023(13) .0176(14) C2 .0284(17) .0321(18) .058(2) .0171(15) .0094(15) .0208(16) C3 .0355(19) .0266(17) .061(2) .0167(16) .0167(16) .0100(15) C4 .0270(17) .0287(16) .0347(17) .0086(14) .0097(13) .0041(13) C5 .0174(14) .0242(15) .0275(14) .0068(12) .0069(11) .0083(11) C6 .0159(13) .0251(15) .0209(13) .0046(12) .0019(10) .0078(11) C7 .0214(15) .0231(14) .0249(14) .0070(13) .0031(11) .0101(11) C8 .0220(14) .0184(14) .0296(14) .0069(12) .0056(11) .0101(11) C9 .0288(17) .0296(16) .0440(18) .0141(14) .0094(14) .0187(14) C10 .040(2) .0296(17) .059(2) .0204(16) .0166(17) .0131(16) C11 .045(2) .0311(18) .047(2) .0173(16) .0143(16) .0010(15) C12 .0374(19) .0324(17) .0268(16) .0150(15) .0063(14) .0005(13) C13 .036(2) .068(3) .0259(17) .019(2) .0116(15) .0154(16) 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 Fe1 N1 . 2.122(2) yes Fe1 N2 . 2.078(2) yes Fe1 N3 . 2.115(2) yes Fe1 O3 . 2.232(2) yes Fe1 Cl1 . 2.2554(8) yes Fe1 Cl2 . 2.2894(9) yes O1 C6 . 1.223(3) yes O2 C7 . 1.218(3) yes O3 C13 . 1.428(4) no N1 C5 . 1.343(3) no N1 C1 . 1.346(3) no N2 C6 . 1.359(3) yes N2 C7 . 1.375(3) yes N3 C12 . 1.339(4) no N3 C8 . 1.349(3) no C1 C2 . 1.377(4) no C2 C3 . 1.377(5) no C3 C4 . 1.388(4) no C4 C5 . 1.375(4) no C5 C6 . 1.513(4) no C7 C8 . 1.511(4) no C8 C9 . 1.382(4) no C9 C10 . 1.372(5) no C10 C11 . 1.375(5) no C11 C12 . 1.390(4) no