#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010723.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_2010723 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 267 _journal_page_last 268 _publ_section_title ; Crystal structure redetermination of the iron-zinc phase FeZn~13~ ; loop_ _publ_author_name 'Belin, Renaud' 'Tillard, Monique' 'Monconduit, Laure' _chemical_formula_moiety FeZn13 _chemical_formula_sum 'Fe Zn13' _chemical_formula_weight 905.66 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/m' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 13.394(3) _cell_length_b 7.5980(9) _cell_length_c 5.066(2) _cell_angle_alpha 90.00 _cell_angle_beta 127.23(2) _cell_angle_gamma 90.00 _cell_volume 410.49(19) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 7.327 _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 Zn1 .0000 .0000 .0000 .0134(5) Uani d S 1 . . Zn Fe2 .0000 .0000 .5000 .0045(5) Uani d S 1 . . Fe Zn3 .11406(12) .5000 .2942(3) .0109(4) Uani d S 1 . . Zn Zn4 .22002(13) .0000 .0693(4) .0148(4) Uani d S 1 . . Zn Zn5 .07635(9) .29477(17) .8340(3) .0172(3) Uani d . 1 . . Zn Zn6 .17545(9) .17895(15) .5486(3) .0114(3) Uani d . 1 . . Zn 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 Zn1 .0125(9) .0216(12) .0057(9) .000 .0052(8) .000 Fe2 .0058(10) .0051(11) .0014(9) .000 .0015(8) .000 Zn3 .0105(7) .0086(8) .0065(6) .000 .0013(6) .000 Zn4 .0122(7) .0182(9) .0063(7) .000 .0015(6) .000 Zn5 .0149(5) .0156(6) .0171(6) -.0013(4) .0076(4) -.0092(4) Zn6 .0114(5) .0098(5) .0129(5) -.0010(4) .0074(4) .0015(4) 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 Zn1 Fe2 1_554 2.5330(10) no Zn1 Fe2 . 2.5330(10) yes Zn1 Zn6 . 2.6819(14) yes Zn1 Zn6 5 2.6819(14) no Zn1 Zn6 6 2.6819(14) no Zn1 Zn6 2 2.6819(14) no Zn1 Zn4 . 2.7488(17) yes Zn1 Zn4 5 2.7488(17) no Zn1 Zn5 1_554 2.7946(14) yes Zn1 Zn5 2_554 2.7946(14) no Zn1 Zn5 5_556 2.7946(14) no Zn1 Zn5 6_556 2.7946(14) no Fe2 Zn1 . 2.5330(10) no Fe2 Zn1 1_556 2.5330(10) no Fe2 Zn4 5 2.5919(17) yes Fe2 Zn4 1_556 2.5919(17) no Fe2 Zn6 . 2.5945(11) yes Fe2 Zn6 5_556 2.5945(11) no Fe2 Zn6 2 2.5945(11) no Fe2 Zn6 6_556 2.5945(11) no Fe2 Zn5 5_556 2.6136(12) no Fe2 Zn5 . 2.6136(12) yes Fe2 Zn5 6_556 2.6136(12) no Fe2 Zn5 2 2.6136(12) no Zn3 Zn4 7_556 2.582(2) yes Zn3 Zn5 1_554 2.5878(17) yes Zn3 Zn5 2_564 2.5878(17) no Zn3 Zn6 2_565 2.6468(13) no Zn3 Zn6 . 2.6468(13) yes Zn3 Zn3 5_565 2.683(3) yes Zn3 Zn5 6_556 2.7119(16) yes Zn3 Zn5 5_566 2.7119(16) no Zn3 Zn6 8_556 2.7775(16) yes Zn3 Zn6 7_556 2.7775(16) no Zn4 Zn3 7_556 2.582(2) no Zn4 Fe2 1_554 2.5919(17) no Zn4 Zn6 2_554 2.6939(19) no Zn4 Zn6 1_554 2.6939(19) yes Zn4 Zn5 2_554 2.7137(15) no Zn4 Zn5 1_554 2.7137(15) yes Zn4 Zn6 7_556 2.8945(14) yes Zn4 Zn6 8_546 2.8945(14) no Zn4 Zn5 7_556 2.9143(18) yes Zn4 Zn5 8_546 2.9143(18) no Zn4 Zn6 . 3.139(2) yes Zn5 Zn3 1_556 2.5878(17) no Zn5 Zn6 . 2.6358(17) yes Zn5 Zn5 6_556 2.694(3) yes Zn5 Zn3 5_566 2.7119(16) no Zn5 Zn4 1_556 2.7137(15) no Zn5 Zn1 1_556 2.7946(14) no Zn5 Zn6 6_556 2.8277(17) yes Zn5 Zn6 7_557 2.8797(18) yes Zn5 Zn4 7_556 2.9143(18) no Zn5 Zn5 2_565 3.119(3) yes Zn5 Zn6 1_556 3.135(2) yes Zn6 Zn6 7_556 2.567(2) yes Zn6 Zn4 1_556 2.6939(19) no Zn6 Zn6 2 2.719(2) yes Zn6 Zn3 7_556 2.7775(16) no Zn6 Zn5 6_556 2.8277(17) no Zn6 Zn5 7_557 2.8797(18) no Zn6 Zn4 7_556 2.8945(14) no Zn6 Zn5 1_554 3.135(2) no