#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1007178.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_1007178 _chemical_name_systematic ; Tetracalcium tetrapotassium tris(cyclo-tetraphosphate) octahydrate ; _chemical_formula_structural 'Ca4 K4 (P4 O12)3 (H2 O)8' _chemical_formula_sum 'H16 Ca4 K4 O44 P12' _publ_section_title ; Crystal structures of two new types of cyclo-tetraphosphates: tetracalcium tetrapotassium tris(cyclo-tetraphosphate) octahydrate and calcium disodium cyclo-tetraphosphate 5.5-hydrate ; loop_ _publ_author_name 'Averbuch-Pouchot, M T' 'Durif, A' _journal_name_full 'Acta Crystallographica C (39,1983-)' _journal_coden_ASTM ACSCEE _journal_volume 44 _journal_year 1988 _journal_page_first 212 _journal_page_last 216 _cell_length_a 20.38(1) _cell_length_b 12.683(5) _cell_length_c 7.830(2) _cell_angle_alpha 90 _cell_angle_beta 89.31(5) _cell_angle_gamma 90 _cell_volume 2023.7 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 1 21/a 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,-z' '-x,-y,-z' '1/2+x,1/2-y,z' loop_ _atom_type_symbol _atom_type_oxidation_number Ca2+ 2.000 K1+ 1.000 P5+ 5.000 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 e 0.12316(4) 0.25512(6) 0.4940(1) 1. 0 d Ca2 Ca2+ 4 e 0.08625(4) 0.80389(6) -0.0005(1) 1. 0 d K1 K1+ 4 e 0.16263(5) 0.23065(9) 0.0115(1) 1. 0 d K2 K1+ 4 e 0.33452(5) 0.05043(9) 0.2650(2) 1. 0 d P1 P5+ 4 e 0.28343(5) 0.32829(8) 0.3149(1) 1. 0 d P2 P5+ 4 e 0.38260(5) 0.49243(8) 0.3322(1) 1. 0 d P3 P5+ 4 e 0.13871(5) 0.00394(8) 0.2994(1) 1. 0 d P4 P5+ 4 e 0.28189(5) 0.31449(8) 0.6836(1) 1. 0 d P5 P5+ 4 e 0.52083(5) 0.11376(8) 0.1677(1) 1. 0 d P6 P5+ 4 e 0.51679(5) 0.11080(8) -0.2094(1) 1. 0 d O1 O2- 4 e 0.3185(1) 0.2670(2) 0.1815(4) 1. 0 d O2 O2- 4 e 0.2105(1) 0.3335(2) 0.3141(4) 1. 0 d O3 O2- 4 e 0.3085(1) 0.4487(2) 0.3134(4) 1. 0 d O4 O2- 4 e 0.0715(1) 0.9252(2) 0.7691(4) 1. 0 d O5 O2- 4 e 0.1206(2) 0.1076(2) 0.7002(4) 1. 0 d O6 O2- 4 e 0.1021(1) 0.9678(2) 0.4721(4) 1. 0 d O7 O2- 4 e 0.0995(2) -0.0351(2) 0.1545(4) 1. 0 d O8 O2- 4 e 0.1562(2) 0.1170(2) 0.3102(4) 1. 0 d O9 O2- 4 e 0.2927(1) 0.4402(2) 0.6908(4) 1. 0 d O10 O2- 4 e 0.3255(1) 0.2619(2) 0.8076(4) 1. 0 d O11 O2- 4 e 0.2904(1) 0.7983(3) 0.3058(4) 1. 0 d O12 O2- 4 e 0.1911(1) 0.7856(2) 0.5038(4) 1. 0 d O13 O2- 4 e 0.4528(1) 0.1563(2) 0.1619(4) 1. 0 d O14 O2- 4 e 0.4258(1) 0.8306(3) 0.7459(4) 1. 0 d O15 O2- 4 e 0.4790(2) 0.0029(2) 0.7562(4) 1. 0 d O16 O2- 4 e 0.4667(2) 0.1960(2) 0.7904(4) 1. 0 d O17 O2- 4 e 0.4257(1) 0.8810(3) 0.3269(4) 1. 0 d O18 O2- 4 e 0.4526(1) 0.9079(2) 0.0242(4) 1. 0 d O19 O2- 4 e 0.2311(2) 0.5768(3) 0.0405(6) 1. 2 d O20 O2- 4 e 0.4880(2) 0.6839(3) 0.5074(5) 1. 2 d O21 O2- 4 e 0.0291(1) 0.1365(3) -0.0131(4) 1. 2 d O22 O2- 4 e 0.1572(2) 0.5517(4) 0.3928(7) 1. 2 d H1 H1+ 4 e 0.297(4) 0.124(7) 0.91(1) 1. 0 d H2 H1+ 4 e 0.241(4) 0.545(6) 0.12(1) 1. 0 d H3 H1+ 4 e 0.500(4) 0.304(6) 0.57(1) 1. 0 d H4 H1+ 4 e 0.513(4) 0.664(7) 0.60(1) 1. 0 d H5 H1+ 4 e 0.464(3) 0.582(6) 0.97(1) 1. 0 d H6 H1+ 4 e 0.048(4) 0.128(6) 0.90(1) 1. 0 d H7 H1+ 4 e 0.360(4) 0.104(7) 0.64(1) 1. 0 d H8 H1+ 4 e 0.140(4) 0.493(7) 0.38(1) 1. 0 d _refine_ls_R_factor_all 0.031