#------------------------------------------------------------------------------ #$Date: 2012-08-05 08:32:10 +0300 (Sun, 05 Aug 2012) $ #$Revision: 63583 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/11/19/4111966.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_4111966 loop_ _publ_author_name 'H. Gijs Schimmel' 'Jacques Huot' 'Laurent C. Chapon' 'Frans D. Tichelaar' 'Fokko M. Mulder' _publ_section_title ; Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured Magnesium ; _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 14348 _journal_page_last 14354 _journal_volume 127 _journal_year 2005 _chemical_formula_sum 'D1.29 Mg' _chemical_formula_weight 26.90 _space_group_IT_number 136 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-P 4n 2n' _symmetry_space_group_name_H-M 'P 42/m n m' _audit_author_name 'H.G. Schimmel' _audit_creation_date 2005-02-09T15:59 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2005-02-09T15:59 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 4.5288 _cell_length_b 4.5288 _cell_length_c 3.0177 _cell_volume 61.893 _pd_block_id 2005-02-09T15:59|MGD12|H.G._Schimmel|Overall _pd_phase_name MgD1.2 _[local]_cod_data_source_file ja051508asi20050309_060853.cif _[local]_cod_data_source_block MGD12_publ _cod_original_cell_volume 61.89461 _cod_database_code 4111966 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y+1/2,+x+1/2,+z+1/2 3 -x,-y,+z 4 +y+1/2,-x+1/2,+z+1/2 5 -x+1/2,+y+1/2,+z+1/2 6 -y,-x,+z 7 +x+1/2,-y+1/2,+z+1/2 8 +y,+x,+z -1 -x,-y,-z -2 +y+1/2,-x+1/2,-z+1/2 -3 +x,+y,-z -4 -y+1/2,+x+1/2,-z+1/2 -5 +x+1/2,-y+1/2,-z+1/2 -6 +y,+x,-z -7 -x+1/2,+y+1/2,-z+1/2 -8 -y,-x,-z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Mg 0.18(5) -0.094(34) 0.0 0.18(5) 0.0 -0.009(10) D 0.0299 -0.0148 0.0 0.0299 0.0 0.02066 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity MG Mg 0.0 0.0 0.0 1.0 Uani 0.11441 2 D D 0.30436 0.30436 0.0 0.65(13) Uani 0.02682 4 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Mg Mg Mg 180.0 1_554 1_556 n Mg Mg D 90.0 1_554 1_555 n Mg Mg D 39.707(9) 1_554 2_544 n Mg Mg D 140.293(9) 1_554 2_545 n Mg Mg D 90.0 1_554 3_555 n Mg Mg D 39.707(9) 1_554 4_454 n Mg Mg D 140.293(9) 1_554 4_455 n Mg Mg D 90.0 1_556 1_555 n Mg Mg D 140.293(9) 1_556 2_544 n Mg Mg D 39.707(9) 1_556 2_545 n Mg Mg D 90.0 1_556 3_555 n Mg Mg D 140.293(9) 1_556 4_454 n Mg Mg D 39.707(9) 1_556 4_455 n D Mg D 90.0 1_555 2_544 n D Mg D 90.0 1_555 2_545 n D Mg D 180.0 1_555 3_555 n D Mg D 90.0 1_555 4_454 n D Mg D 90.0 1_555 4_455 n D Mg D 100.586(17) 2_544 2_545 n D Mg D 90.0 2_544 3_555 n D Mg D 79.414(17) 2_544 4_454 n D Mg D 180.0 2_544 4_455 n D Mg D 90.0 2_545 3_555 n D Mg D 180.0 2_545 4_454 n D Mg D 79.414(17) 2_545 4_455 n D Mg D 90.0 3_555 4_454 n D Mg D 90.0 3_555 4_455 n D Mg D 100.586(17) 4_454 4_455 n Mg D Mg 129.707(9) 1_555 2_554 n Mg D Mg 129.707(9) 1_555 2_555 n Mg D Mg 100.586(17) 2_554 2_555 n loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mg Mg 3.0178(7) 1_554 n Mg Mg 3.0178(7) 1_556 n Mg Mg 3.5400(5) 2_444 n Mg Mg 3.5400(5) 2_445 n Mg Mg 3.5400(5) 2_454 n Mg Mg 3.5400(5) 2_455 n Mg Mg 3.5400(5) 2_544 n Mg Mg 3.5400(5) 2_545 n Mg Mg 3.5400(5) 2_554 n Mg Mg 3.5400(5) 2_555 n Mg D 1.9494(4) 1_555 n Mg D 1.96130(32) 2_544 n Mg D 1.96130(32) 2_545 n Mg D 1.9494(4) 3_555 n Mg D 1.96130(32) 4_454 n Mg D 1.96130(32) 4_455 n D Mg 1.9494(4) 1_555 n D Mg 1.96130(32) 2_554 n D Mg 1.96130(32) 2_555 n