#------------------------------------------------------------------------------ #$Date: 2016-01-03 14:07:39 +0200 (Sun, 03 Jan 2016) $ #$Revision: 173284 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/17/1541791.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_1541791 loop_ _publ_author_name 'Milinski, N.' 'Radivojevic, P.' 'Djuric, S.' 'Ribar, B.' _publ_section_title ; Tetraaquatri(nitrato)cerium(III), Ce (H2 O)4 (N O3)3 ; _journal_name_full 'Crystal Structure Communications' _journal_page_first 1241 _journal_page_last 1244 _journal_volume 11 _journal_year 1982 _chemical_formula_sum 'Ce H8 N3 O13' _chemical_name_systematic 'Ce (N O3)3 (H2 O)4' _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 11.756 _cell_length_b 12.901 _cell_length_c 13.522 _cell_volume 2050.803 _citation_journal_id_ASTM CSCMCS _cod_data_source_file Milinski_CSCMCS_1982_1387.cif _cod_data_source_block H8Ce1N3O13 _cod_chemical_formula_sum_orig 'H8 Ce1 N3 O13' _cod_database_code 1541791 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y,z+1/2 x+1/2,-y+1/2,-z -x,y+1/2,-z+1/2 -x,-y,-z x-1/2,y,-z-1/2 -x-1/2,y-1/2,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 O13 O-2 0.2803 0.3309 0.2422 1 0.0 O1 O-2 -0.0225 -0.0564 0.1522 1 0.0 O6 O-2 0.0625 0.2102 0.2896 1 0.0 O2 O-2 0.1343 0.027 0.1774 1 0.0 O4 O-2 0.2208 0.1636 0.3566 1 0.0 O10 O-2 0.2157 0.0957 -0.022 1 0.0 Ce1 Ce+3 0.17261 0.21735 0.12281 1 0.0 N3 N+5 0.0051 0.401 0.1139 1 0.0 O12 O-2 0.3292 0.3115 0.0372 1 0.0 O9 O-2 -0.0614 0.4718 0.1034 1 0.0 O11 O-2 0.3512 0.1225 0.162 1 0.0 N2 N+5 0.1241 0.1969 0.3656 1 0.0 O8 O-2 0.1115 0.4131 0.1173 1 0.0 N1 N+5 0.036 0.0206 0.1412 1 0.0 O7 O-2 -0.0287 0.3098 0.1234 1 0.0 O5 O-2 0.0832 0.225 0.4482 1 0.0 O3 O-2 -0.0029 0.099 0.0959 1 0.0