#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/01/2020145.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2020145 loop_ _publ_author_name 'Hermansson, K.' _publ_section_title ; A Neutron Diffraction Determination of the Structure of Deuterated Aluminium Nitrate Nonahydrate, Al (N O3)3 (D2 O)9 ; _journal_name_full 'Acta Crystallographica C (39,1983-)' _journal_page_first 925 _journal_page_last 930 _journal_volume 39 _journal_year 1983 _chemical_formula_sum 'Al D18 N3 O18' _chemical_name_systematic 'Al (N O3)3 (D2 O)9' _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 95.66 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.8937 _cell_length_b 9.6258 _cell_length_c 10.9127 _cell_volume 1452.327 _citation_journal_id_ASTM ACSCEE _cod_data_source_file Hermansson_ACSCEE_1983_257.cif _cod_data_source_block D18Al1N3O18 _cod_original_formula_sum 'D18 Al1 N3 O18' _cod_database_code 2020145 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z+1/2 -x,-y,-z x,-y-1/2,z-1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv O2 O-2 -0.0674 0.91481 -0.13964 1 0.0 D9 D+1 0.43954 0.90933 0.28053 1 0.0 D7 D+1 0.3509 0.1477 0.43248 1 0.0 O1 O-2 -0.09324 0.14218 -0.00503 1 0.0 D4 D+1 -0.1255 0.85685 -0.13313 1 0.0 D12 D+1 0.44545 0.78965 0.61548 1 0.0 O3 O-2 -0.07161 0.89528 0.10555 1 0.0 N2 N+5 0.2852 0.21283 0.21941 1 0.0 O18 O-2 0.23196 0.49602 0.30043 1 0.0 D16 D+1 0.51068 0.56624 0.61992 1 0.0 O9 O-2 0.14398 0.52637 0.04961 1 0.0 O6 O-2 0.43227 0.89011 0.6081 1 0.0 D11 D+1 0.40403 0.91948 0.68094 1 0.0 D10 D+1 0.36604 0.86865 0.37702 1 0.0 D5 D+1 -0.13433 0.92289 0.1298 1 0.0 D6 D+1 -0.05893 0.7958 0.11947 1 0.0 D14 D+1 0.03138 0.60181 0.11007 1 0.0 D13 D+1 -0.07649 0.57073 0.06967 1 0.0 Al2 Al+3 0.5 0 0.5 1 0.0 N3 N+5 0.30616 0.5093 0.37286 1 0.0 O7 O-2 -0.03365 0.62175 0.12984 1 0.0 D3 D+1 -0.05145 0.91519 -0.22245 1 0.0 D8 D+1 0.38766 0.18943 0.57197 1 0.0 D1 D+1 -0.14706 0.14983 -0.06914 1 0.0 D2 D+1 -0.1036 0.199 0.06685 1 0.0 O11 O-2 -0.11407 0.2859 0.20593 1 0.0 O15 O-2 -0.22517 0.75765 -0.13034 1 0.0 N1 N+5 -0.20156 0.3114 0.20716 1 0.0 O8 O-2 0.45115 0.61394 0.63062 1 0.0 O17 O-2 0.30172 0.48723 0.48291 1 0.0 O12 O-2 0.25454 0.81326 0.39381 1 0.0 D18 D+1 0.18818 0.58516 0.0112 1 0.0 O5 O-2 0.43043 0.90892 0.36852 1 0.0 Al1 Al+3 0 0 0 1 0.0 O10 O-2 -0.23725 0.1655 -0.19567 1 0.0 D15 D+1 0.4006 0.56733 0.57872 1 0.0 O4 O-2 0.40294 0.13749 0.49948 1 0.0 O13 O-2 0.25757 0.34017 0.81405 1 0.0 O16 O-2 0.38405 0.95334 0.83529 1 0.0 O14 O-2 0.37202 0.23821 0.21382 1 0.0 D17 D+1 0.18199 0.47671 0.11058 1 0.0