#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/84/1008454.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_1008454 _chemical_name_systematic ; Dicalcium diammonium cyclo-hexaphosphate hexahydrate ; _chemical_formula_structural 'Ca2 (N H4)2 (P6 O18) (H2 O)6' _chemical_formula_sum 'Ca2 H20 N2 O24 P6' _[local]_cod_chemical_formula_sum_orig 'H20 Ca2 N2 O24 P6' _publ_section_title ; Crystal chemistry of cyclo-Hexaphosphates. XII. Structure of Ammonium Calcium cyclo-Hexaphosphate Hexahydrate ; loop_ _publ_author_name 'Averbuch-Pouchot, M T' _journal_name_full 'Acta Crystallographica C (39,1983-)' _journal_coden_ASTM ACSCEE _journal_volume 46 _journal_year 1990 _journal_page_first 2005 _journal_page_last 2007 _cell_length_a 12.821 _cell_length_b 12.537(6) _cell_length_c 7.029(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1129.8 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 21 21 2' _symmetry_Int_Tables_number 18 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,z' '1/2+x,1/2-y,-z' '1/2-x,1/2+y,-z' loop_ _atom_type_symbol _atom_type_oxidation_number Ca2+ 2.000 P5+ 5.000 N3- -3.000 O2- -2.000 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 c 0.17488(6) 0.24882(7) 0.1593(1) 1. 0 d P1 P5+ 4 c 0.15055(8) 0.15864(9) 0.6741(2) 1. 0 d P2 P5+ 4 c 0.82400(9) 0.01642(8) 0.9398(2) 1. 0 d P3 P5+ 4 c 0.95109(8) 0.20767(9) 0.8658(2) 1. 0 d N1 N3- 2 a 0. 0. 0.354(1) 1. 4 d N2 N3- 2 b 0.5 0. -0.012(1) 1. 4 d O1 O2- 4 c 0.8259(3) 0.8364(3) 0.4684(4) 1. 0 d O2 O2- 4 c 0.7925(2) 0.7731(3) 0.8109(5) 1. 0 d O3 O2- 4 c 0.1599(3) 0.0363(3) 0.7345(4) 1. 0 d O4 O2- 4 c 0.5271(2) 0.3244(3) 0.3062(5) 1. 0 d O5 O2- 4 c 0.1606(3) 0.0647(3) 0.0910(4) 1. 0 d O6 O2- 4 c 0.2269(3) 0.4205(3) 0.0618(6) 1. 0 d O7 O2- 4 c 0.9232(3) 0.0935(3) 0.9527(6) 1. 0 d O8 O2- 4 c 0.8564(2) 0.2555(3) 0.7788(5) 1. 0 d O9 O2- 4 c 0.0097(3) 0.2670(3) 0.0117(5) 1. 0 d O10 O2- 4 c 0.4374(3) 0.8673(3) 0.6504(6) 1. 2 d O11 O2- 4 c 0.3906(4) 0.2859(5) 0.6161(7) 1. 2 d O12 O2- 4 c 0.8551(5) 0.5199(6) 0.6632(8) 1. 2 d H1 H1+ 4 c 0.543(7) 0.467(7) 0.69(1) 1. 0 d H2 H1+ 4 c 0.537(6) 0.578(7) 0.60(1) 1. 0 d H3 H1+ 4 c 0.939(6) 0.481(7) 0.95(1) 1. 0 d H4 H1+ 4 c 0.002(8) 0.446(8) 0.06(1) 1. 0 d H5 H1+ 4 c 0.563(7) 0.099(7) 0.53(1) 1. 0 d H6 H1+ 4 c 0.530(7) 0.188(7) 0.65(1) 1. 0 d H7 H1+ 4 c 0.156(7) 0.773(7) 0.30(1) 1. 0 d H8 H1+ 4 c 0.872(7) 0.226(7) 0.52(1) 1. 0 d H9 H1+ 4 c 0.627(7) 0.062(7) 0.40(1) 1. 0 d H10 H1+ 4 c 0.311(8) 0.934(7) 0.24(1) 1. 0 d _refine_ls_R_factor_all 0.035 _cod_database_code 1008454