#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1007032.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_1007032 _chemical_name_systematic 'Calcium ammonium cyclo-triphosphate' _chemical_formula_structural 'Ca (N H4) P3 O9' _chemical_formula_sum 'Ca H4 N O9 P3' _[local]_cod_chemical_formula_sum_orig 'H4 Ca N O9 P3' _publ_section_title ; Structure cristalline du trimetaphosphates Ca N H~4~ P~3~ O~9~, Ca K P~3~ O~9~, Ca Cs P~3~ O~9~ et Ca N H~4~ P~3~ O9 (H~2~ O)~3~ ; loop_ _publ_author_name 'Masse, R' 'Durif, A' 'Guitel, J C' _journal_name_full ; Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) ; _journal_coden_ASTM ZEKGAX _journal_volume 141 _journal_year 1975 _journal_page_first 113 _journal_page_last 125 _cell_length_a 7.446(5) _cell_length_b 12.461(10) _cell_length_c 10.050(8) _cell_angle_alpha 90 _cell_angle_beta 90.11(1) _cell_angle_gamma 90 _cell_volume 932.5 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '-x,-y,-z' '1/2-x,1/2+y,1/2-z' loop_ _atom_type_symbol _atom_type_oxidation_number Ca2+ 2.000 P5+ 5.000 O2- -2.000 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 Ca1 Ca2+ 4 e 0.2424(2) 0.7228(1) 0.5132(1) 1. 0 d P1 P5+ 4 e 0.0662(3) 0.1649(2) 0.2488(2) 1. 0 d P2 P5+ 4 e 0.4611(3) 0.1327(2) 0.2491(2) 1. 0 d P3 P5+ 4 e 0.2160(3) -0.0436(2) 0.2861(2) 1. 0 d O1 O2- 4 e 0.0748(8) 0.0504(4) 0.3218(6) 1. 0 d O2 O2- 4 e 0.2743(9) 0.1869(5) 0.2152(7) 1. 0 d O3 O2- 4 e 0.4033(8) 0.0188(5) 0.3113(6) 1. 0 d O4 O2- 4 e 0.0040(8) 0.2467(5) 0.3470(7) 1. 0 d O5 O2- 4 e -0.0282(9) 0.1514(5) 0.1210(7) 1. 0 d O6 O2- 4 e 0.5515(12) 0.1964(7) 0.3520(9) 1. 0 d O7 O2- 4 e 0.5525(10) 0.1139(5) 0.1190(7) 1. 0 d O8 O2- 4 e 0.1972(9) -0.0674(5) 0.1416(6) 1. 0 d O9 O2- 4 e 0.1975(9) -0.1273(5) 0.3863(7) 1. 0 d N1 N3- 4 e 0.2277(11) 0.0839(6) 0.9065(8) 1. 4 d H1 H1+ 4 e -1. -1. -1. 4. 0 dum _refine_ls_R_factor_all 0.05 _cod_database_code 1007032