#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/90/1009028.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_1009028 _chemical_name_systematic 'Lithiumozonide - ammonia(1/5)' _chemical_formula_structural '(Li O3) (N H3)5' _chemical_formula_sum 'H15 Li N5 O3' _publ_section_title ; Darstellung und Kristallstruktur von LithiumozonidAmmoniakat (1/5) (Li O3) 5(N H3) ; loop_ _publ_author_name 'Klein, W M' 'Jansen, M' _journal_name_full ; Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (42,1987-) ; _journal_coden_ASTM ZNBSEN _journal_volume 54 _journal_year 1999 _journal_page_first 1345 _journal_page_last 1349 _cell_length_a 12.319(5) _cell_length_b 6.374(2) _cell_length_c 11.048(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 867.5 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P c 21 n' _symmetry_Int_Tables_number 33 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,1/2+y,-z' '1/2+x,1/2+y,1/2-z' '1/2-x,y,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number O0- -0.330 Li1+ 1.000 N3- -3.000 H1+ 1.000 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_calc_flag O1 O0- 4 a 0.0878(2) 0.6339(4) 0.9973(3) 1. 0 d O2 O0- 4 a 0.0145(3) 0.7502(8) 1.0347(6) 1. 0 d O3 O0- 4 a 0.0161(3) 0.9038(5) 1.1000(4) 1. 0 d Li1 Li1+ 4 a -0.2076(4) 1.3671(8) 0.8687(6) 1. 0 d N1 N3- 4 a -0.1982(3) 0.6914(5) 0.8663(4) 1. 0 d H1 H1+ 4 a -0.2494(38) 0.7510(74) 0.8938(42) 1. 0 d H2 H1+ 4 a -0.1878(54) 0.7493(123) 0.7943(67) 1. 0 d H3 H1+ 4 a -0.1577(37) 0.7400(71) 0.9017(40) 1. 0 d N2 N3- 4 a -0.2862(3) 1.2914(6) 1.0269(3) 1. 0 d H4 H1+ 4 a -0.2337(32) 1.2896(66) 1.0759(39) 1. 0 d H5 H1+ 4 a -0.3187(38) 1.1705(73) 1.0320(48) 1. 0 d H6 H1+ 4 a -0.3416(37) 1.3711(70) 1.0447(43) 1. 0 d N3 N3- 4 a -0.2731(3) 1.2645(7) 0.7079(3) 1. 0 d H7 H1+ 4 a -0.2157(44) 1.2655(100) 0.6390(52) 1. 0 d H8 H1+ 4 a -0.3140(58) 1.3197(114) 0.6764(63) 1. 0 d H9 H1+ 4 a -0.2927(42) 1.1337(97) 0.7025(56) 1. 0 d N4 N3- 4 a -0.0511(3) 1.2474(7) 0.8787(3) 1. 0 d H10 H1+ 4 a -0.0305(28) 1.2195(58) 0.8084(37) 1. 0 d H11 H1+ 4 a -0.0368(40) 1.1477(75) 0.9141(47) 1. 0 d H12 H1+ 4 a -0.0031(40) 1.3383(87) 0.8914(51) 1. 0 d N5 N3- 4 a -0.0746(3) 1.3220(7) 1.2058(4) 1. 0 d H13 H1+ 4 a -0.0569(33) 1.2021(70) 1.1782(40) 1. 0 d H14 H1+ 4 a -0.0601(41) 1.3240(79) 1.2905(52) 1. 0 d H15 H1+ 4 a -0.0313(61) 1.3928(106) 1.1768(68) 1. 0 d 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 O1 0.0381(14) 0.0079(12) 0.0010(14) 0.0374(15) -0.0095(15) 0.046(2) O2 0.048(2) 0.005(2) 0.004(3) 0.107(4) -0.093(4) 0.146(5) O3 0.069(2) 0.0053(15) 0.029(2) 0.0319(14) -0.001(2) 0.060(2) Li1 0.026(2) 0.002(2) -0.003(2) 0.029(3) -0.001(3) 0.028(3) N1 0.034(2) -0.0002(14) -0.005(2) 0.032(2) 0.001(2) 0.039(2) N2 0.0227(14) -0.0020(13) -0.0003(12) 0.034(2) 0.0001(14) 0.0267(15) N3 0.0240(14) 0.0003(15) -0.0002(13) 0.035(2) -0.004(2) 0.0292(14) N4 0.0267(14) .0000(14) 0.0013(13) 0.035(2) 0.001(2) 0.028(2) N5 0.030(2) 0.007(2) -0.002(2) 0.046(2) -0.011(2) 0.036(2) _refine_ls_R_factor_all 0.0986 _cod_database_code 1009028