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CSD Number(s): 413233 Compound: HAl3B6O12(OH)4 Title: Aluminoborate-based molecular sieves with 18-octahedral-atom tunnels Journal: Angewandte Chemie-International Edition Year: 2003 Volume: 42 Author: J. H. Lin Pages: 5607-5610 |
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3Â¥2011-07-11 10:04:55
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HAHA727(½ð±Ò+1): 2011-07-11 10:03:44
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data_413233-ICSD #?2011 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of #Commerce on behalf of the United States. All rights reserved. _database_code_ICSD 413233 _audit_creation_date 2005/04/01 _chemical_name_systematic ; Hydrogen Aluminium Borate Oxide Hydroxide (5/3/6/1.85/4) ; _chemical_formula_structural 'H5 Al3 (B6 O12) O1.847 (O H)4' _chemical_formula_sum 'H9 Al3 B6 O17.847' _publ_section_title ; Aluminoborate-based molecular sieves with 18-octahedral-atom tunnels ; loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Angew. Chem. Int. ed.' 2003 42 5607 5610 ACIEF5 _publ_author_name ; Ju Jing;Lin Jian Hua;Li Guobao;Yang Tao;Li Hongmei;Liao Fuhui;Loong Chun-K;You Liping ; _cell_length_a 22.03814 _cell_length_b 22.03814 _cell_length_c 7.02613(11) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 2955.24 _cell_formula_units_Z 9 _symmetry_space_group_name_H-M 'R -3 H' _symmetry_Int_Tables_number 148 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x-y, x, -z' 2 'y, -x+y, -z' 3 '-x, -y, -z' 4 '-x+y, -x, z' 5 '-y, x-y, z' 6 'x, y, z' 7 'x-y+.6666, x+.3333, -z+.3333' 8 'x-y+.3333, x+.6666, -z+.6666' 9 'y+.6666, -x+y+.3333, -z+.3333' 10 'y+.3333, -x+y+.6666, -z+.6666' 11 '-x+.6666, -y+.3333, -z+.3333' 12 '-x+.3333, -y+.6666, -z+.6666' 13 '-x+y+.6666, -x+.3333, z+.3333' 14 '-x+y+.3333, -x+.6666, z+.6666' 15 '-y+.6666, x-y+.3333, z+.3333' 16 '-y+.3333, x-y+.6666, z+.6666' 17 'x+.6666, y+.3333, z+.3333' 18 'x+.3333, y+.6666, z+.6666' loop_ _atom_type_symbol _atom_type_oxidation_number Al3+ 3 B3+ 3 H1+ 1 O2- -2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_U_iso_or_equiv Al1 Al3+ 18 f 0.34996(27) 0.04835(27) 0.0782(7) 1.0 0 0.0163(11) Al2 Al3+ 9 d 0.5 0.0 0.5 1.0 0 0.0163(11) B1 B3+ 18 f 0.49067(21) 0.11060(24) 0.2770(6) 1.0 0 0.01 B2 B3+ 18 f 0.07867(19) 0.51747(22) 0.1581(7) 1.0 0 0.01 B3 B3+ 18 f 0.03183(20) 0.59641(19) 0.2045(7) 1.0 0 0.01 O1 O2- 18 f 0.53311(34) 0.0828(4) 0.3355(9) 1.0 0 0.01 O2 O2- 18 f 0.41739(34) 0.0666(4) 0.2639(11) 1.0 0 0.01 O3 O2- 18 f 0.52151(33) 0.1824(4) 0.2316(10) 1.0 0 0.01 O4 O2- 18 f 0.06396(20) 0.56820(21) 0.0964(7) 1.0 0 0.01 O5 O2- 18 f 0.11081(30) 0.49229(32) 0.0411(8) 1.0 0 0.01 O6 O2- 18 f 0.06206(30) 0.49167(29) 0.3326(8) 1.0 0 0.01 O7 O2- 18 f 0.01916(31) 0.64675(33) 0.1319(9) 1.0 0 0.01 O8 O2- 18 f 0.01230(31) 0.57553(29) 0.3819(8) 1.0 0 0.01 O9 O2- 3 a 0.0 0.0 0.0 1.0 0 0.415(19) O10 O2- 18 f -0.0445(22) 0.0355(22) 0.6719(18) 0.75691 0 0.415(19) #Position of Element of H Is Undetermined. #End of data_413233-ICSD |
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HAHA727
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HAHA727
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6Â¥2011-07-11 13:41:05













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