#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/84/2018420.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2018420_Fobs loop_ _publ_author_name 'Medvedev, Alexander G.' 'Mikhaylov, Alexey A.' 'Churakov, Andrei V.' 'Prikhodchenko, Petr V.' 'Lev, Ovadia' _publ_section_title ; Ammonium and caesium carbonate peroxosolvates: supramolecular networks formed by hydrogen bonds ; _journal_coeditor_code LG3077 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i20 _journal_page_last i24 _journal_volume 68 _journal_year 2012 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yac' _symmetry_space_group_name_H-M 'P 1 2/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.050 _cell_angle_gamma 90.000 _cell_length_a 7.5657 _cell_length_b 9.9027 _cell_length_c 7.5819 _exptl_crystal_F_000 280.00 _reflns_d_resolution_high 0.7572 _[local]_cod_data_source_file lg3077Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 99.12 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 1639.38 1937.15 30.86 o 4 0 0 2746.50 2695.91 32.16 o 6 0 0 238.63 232.80 3.95 o 8 0 0 586.85 599.79 9.46 o 0 1 0 1.51 1.82 0.18 o 1 1 0 21.72 25.90 0.29 o 2 1 0 444.47 501.85 4.88 o 3 1 0 0.78 2.65 0.14 o 4 1 0 46.71 48.17 0.71 o 5 1 0 41.51 45.20 0.66 o 6 1 0 147.53 151.43 1.98 o 7 1 0 37.09 37.93 0.81 o 8 1 0 0.19 -0.05 0.18 o 9 1 0 75.05 75.80 1.39 o 0 2 0 1888.24 2118.76 52.81 o 1 2 0 304.22 311.66 3.25 o 2 2 0 9824.61 7715.65 72.92 o 3 2 0 325.05 362.52 3.68 o 4 2 0 188.90 191.71 2.20 o 5 2 0 111.35 117.55 1.37 o 6 2 0 504.53 524.72 5.71 o 7 2 0 0.40 0.25 0.21 o 8 2 0 1.02 0.60 0.21 o 9 2 0 23.05 25.97 0.77 o 0 3 0 7.69 8.72 0.22 o 1 3 0 946.14 1016.22 8.56 o 2 3 0 45.91 49.98 0.55 o 3 3 0 34.61 39.79 0.48 o 4 3 0 2.37 3.36 0.18 o 5 3 0 314.12 308.28 3.13 o 6 3 0 79.93 79.77 1.53 o 7 3 0 44.35 42.02 0.88 o 8 3 0 0.73 0.91 0.25 o 9 3 0 0.00 0.04 0.27 o 0 4 0 1803.37 1571.43 25.13 o 1 4 0 649.08 639.64 5.43 o 2 4 0 720.04 790.99 7.75 o 3 4 0 428.92 461.42 4.00 o 4 4 0 42.55 46.62 0.75 o 5 4 0 109.63 114.57 1.38 o 6 4 0 216.78 225.31 2.46 o 7 4 0 2.18 2.78 0.24 o 8 4 0 31.65 29.88 0.95 o 9 4 0 18.89 22.46 0.87 o 0 5 0 16.36 15.47 0.39 o 1 5 0 1464.07 1624.39 16.55 o 2 5 0 54.31 54.45 0.74 o 3 5 0 616.67 631.69 5.44 o 4 5 0 150.46 150.60 1.49 o 5 5 0 449.48 447.73 4.42 o 6 5 0 22.91 22.91 0.62 o 7 5 0 545.41 529.68 6.62 o 8 5 0 0.42 0.49 0.28 o 9 5 0 1.74 2.76 0.41 o 0 6 0 596.82 627.19 7.61 o 1 6 0 296.98 289.86 2.61 o 2 6 0 131.95 137.44 1.55 o 3 6 0 53.99 61.00 0.86 o 4 6 0 27.42 25.53 0.60 o 5 6 0 84.86 90.80 1.42 o 6 6 0 22.96 19.69 0.59 o 7 6 0 0.31 1.13 0.25 o 8 6 0 4.28 5.01 0.60 o 0 7 0 9.65 9.95 0.36 o 1 7 0 108.65 116.80 1.51 o 2 7 0 85.17 84.68 1.10 o 3 7 0 38.58 42.68 0.75 o 4 7 0 157.04 149.78 2.01 o 5 7 0 247.17 242.89 3.04 o 6 7 0 1.33 1.66 0.26 o 7 7 0 52.00 48.22 1.05 o 8 7 0 4.06 5.39 0.49 o 0 8 0 35.72 32.48 0.99 o 1 8 0 97.38 89.86 1.40 o 2 8 0 2.05 2.46 0.22 o 3 8 0 0.00 0.22 0.22 o 4 8 0 219.62 219.67 2.79 o 5 8 0 0.58 1.05 0.21 o 6 8 0 2.05 2.53 0.30 o 7 8 0 8.01 10.45 0.53 o 0 9 0 16.57 16.12 0.75 o 1 9 0 302.45 286.10 3.46 o 2 9 0 17.83 19.03 0.57 o 3 9 0 36.41 37.35 0.71 o 4 9 0 17.70 17.77 0.57 o 5 9 0 21.05 22.09 1.15 o 6 9 0 13.65 14.60 0.60 o 7 9 0 18.63 24.93 0.79 o 0 10 0 165.37 182.13 6.32 o 1 10 0 18.19 16.23 0.54 o 2 10 0 6.19 6.34 0.40 o 3 10 0 71.62 67.43 1.48 o 4 10 0 2.53 2.45 0.36 o 5 10 0 0.37 0.28 0.22 o 6 10 0 0.00 -0.11 0.21 o 0 11 0 4.49 3.20 0.46 o 1 11 0 186.50 175.23 4.37 o 2 11 0 0.06 0.33 0.34 o 3 11 0 7.55 7.36 0.55 o 4 11 0 2.47 2.31 0.38 o 5 11 0 16.40 16.95 0.79 o 0 12 0 22.91 25.54 1.10 o 1 12 0 1.31 0.40 0.36 o 2 12 0 0.03 0.42 0.28 o 3 12 0 40.07 39.43 1.55 o 0 13 0 1.44 2.36 0.49 o 1 13 0 2.99 2.50 0.33 o -9 0 1 0.60 0.37 0.32 o -7 0 1 9.53 9.33 0.94 o -5 0 1 662.48 683.96 8.29 o -3 0 1 2676.13 2737.07 32.62 o -1 0 1 0.27 2.09 0.16 o 1 0 1 0.62 2.70 0.20 o 3 0 1 1730.53 1790.67 21.28 o 5 0 1 455.76 459.28 5.72 o 7 0 1 4.27 4.93 0.46 o 9 0 1 13.44 13.51 0.81 o -9 1 1 97.87 94.87 1.61 o -8 1 1 3.32 4.08 0.33 o -7 1 1 1080.21 1033.62 10.92 o -6 1 1 11.29 11.47 0.40 o -5 1 1 1327.20 1287.59 11.85 o -4 1 1 146.08 152.80 1.61 o -3 1 1 840.95 809.91 6.81 o -2 1 1 204.61 217.25 2.32 o -1 1 1 526.13 591.99 4.97 o 0 1 1 144.96 149.04 1.30 o 1 1 1 467.92 515.59 4.33 o 2 1 1 513.32 513.30 4.35 o 3 1 1 146.74 155.49 2.53 o 4 1 1 38.09 40.85 0.52 o 5 1 1 418.98 417.49 4.57 o 6 1 1 0.01 0.13 0.14 o 7 1 1 256.43 249.24 3.07 o 8 1 1 9.32 8.39 0.44 o 9 1 1 6.74 6.75 0.59 o -9 2 1 5.63 4.73 0.38 o -8 2 1 0.25 -0.03 0.18 o -7 2 1 0.58 0.99 0.21 o -6 2 1 0.92 1.08 0.16 o -5 2 1 471.46 474.54 4.59 o -4 2 1 560.28 590.47 6.20 o -3 2 1 1109.40 1152.52 10.79 o -2 2 1 280.49 296.79 2.57 o -1 2 1 2.13 2.24 0.09 o 0 2 1 0.88 1.97 0.12 o 1 2 1 6.01 6.63 0.14 o 2 2 1 833.46 883.52 7.40 o 3 2 1 812.60 856.40 7.21 o 4 2 1 831.82 814.52 6.93 o 5 2 1 261.99 261.45 3.01 o 6 2 1 164.53 158.86 2.45 o 7 2 1 16.70 17.63 0.55 o 8 2 1 37.25 38.86 0.89 o 9 2 1 2.03 2.02 0.44 o -9 3 1 10.15 10.37 0.80 o -8 3 1 3.93 3.34 0.32 o -7 3 1 17.57 18.27 0.55 o -6 3 1 8.81 7.18 0.30 o -5 3 1 214.30 227.84 2.39 o -4 3 1 274.08 288.92 2.88 o -3 3 1 161.95 189.89 1.74 o -2 3 1 1199.42 1193.39 12.11 o -1 3 1 4.10 0.52 0.10 o 0 3 1 550.65 508.00 5.38 o 1 3 1 2127.60 2053.75 17.35 o 2 3 1 1298.67 1311.52 11.95 o 3 3 1 2.35 2.79 0.19 o 4 3 1 461.70 475.39 4.38 o 5 3 1 43.64 38.73 0.65 o 6 3 1 76.71 69.02 1.00 o 7 3 1 51.73 52.92 1.05 o 8 3 1 0.41 0.43 0.21 o 9 3 1 30.91 32.45 0.87 o -9 4 1 6.57 6.76 0.55 o -8 4 1 188.86 175.50 2.86 o -7 4 1 6.26 7.76 0.39 o -6 4 1 52.26 45.94 0.76 o -5 4 1 15.52 16.21 0.40 o -4 4 1 18.93 20.33 0.33 o -3 4 1 14.38 17.16 0.29 o -2 4 1 11.01 12.52 0.29 o -1 4 1 41.75 41.56 0.56 o 0 4 1 1336.47 1375.62 12.59 o 1 4 1 60.18 58.06 0.64 o 2 4 1 1.67 2.91 0.15 o 3 4 1 1.20 1.62 0.12 o 4 4 1 491.37 498.76 4.36 o 5 4 1 46.61 45.68 0.74 o 6 4 1 0.00 0.30 0.19 o 7 4 1 11.29 12.24 0.47 o 8 4 1 19.86 21.11 0.81 o 9 4 1 2.57 2.01 0.38 o -9 5 1 36.08 35.91 1.14 o -8 5 1 1.06 1.35 0.34 o -7 5 1 2.09 2.04 0.26 o -6 5 1 58.25 51.17 0.97 o -5 5 1 69.27 60.54 1.04 o -4 5 1 192.96 200.01 2.42 o -3 5 1 182.08 184.86 2.09 o -2 5 1 518.29 516.98 4.96 o -1 5 1 865.10 890.88 8.29 o 0 5 1 435.85 392.91 3.43 o 1 5 1 33.93 37.62 0.48 o 2 5 1 935.26 914.37 7.74 o 3 5 1 124.52 124.52 1.27 o 4 5 1 172.13 177.51 1.96 o 5 5 1 181.94 181.52 2.02 o 6 5 1 22.27 20.22 0.50 o 7 5 1 41.26 39.96 0.89 o 8 5 1 10.39 9.99 0.60 o -8 6 1 39.92 35.97 1.06 o -7 6 1 0.00 0.18 0.19 o -6 6 1 189.37 186.02 2.47 o -5 6 1 27.97 24.73 0.78 o -4 6 1 13.34 12.67 0.45 o -3 6 1 289.25 275.40 3.07 o -2 6 1 298.07 304.77 3.08 o -1 6 1 60.61 59.85 0.81 o 0 6 1 918.13 943.88 7.98 o 1 6 1 45.83 46.06 0.58 o 2 6 1 61.65 64.15 0.76 o 3 6 1 218.18 204.91 1.97 o 4 6 1 1.25 0.73 0.17 o 5 6 1 9.93 9.00 0.41 o 6 6 1 4.07 4.68 0.34 o 7 6 1 15.92 16.93 0.77 o 8 6 1 23.93 23.04 0.87 o -8 7 1 0.42 0.08 0.27 o -7 7 1 102.83 99.70 1.66 o -6 7 1 11.73 11.31 0.76 o -5 7 1 227.27 217.61 2.78 o -4 7 1 0.91 1.30 0.28 o -3 7 1 43.97 42.62 0.71 o -2 7 1 105.39 106.50 1.32 o -1 7 1 411.64 428.02 4.23 o 0 7 1 174.97 160.22 1.76 o 1 7 1 4.33 3.62 0.26 o 2 7 1 214.98 207.28 2.24 o 3 7 1 1443.53 1411.59 17.23 o 4 7 1 30.37 28.21 0.68 o 5 7 1 10.93 12.65 0.49 o 6 7 1 11.94 10.95 0.48 o 7 7 1 138.05 140.31 2.10 o 8 7 1 4.35 5.71 0.54 o -7 8 1 1.18 1.36 0.26 o -6 8 1 114.48 114.47 1.80 o -5 8 1 52.93 48.87 1.00 o -4 8 1 19.92 17.87 0.57 o -3 8 1 260.42 249.69 2.87 o -2 8 1 52.75 46.85 0.77 o -1 8 1 2.25 2.19 0.20 o 0 8 1 1.07 2.17 0.25 o 1 8 1 7.50 7.54 0.36 o 2 8 1 2.48 1.86 0.35 o 3 8 1 187.07 183.22 2.40 o 4 8 1 98.16 92.45 1.48 o 5 8 1 22.30 20.95 0.64 o 6 8 1 10.60 11.41 0.52 o 7 8 1 5.89 6.07 0.47 o -7 9 1 9.42 8.61 0.52 o -6 9 1 7.99 7.53 0.47 o -5 9 1 49.60 49.03 1.05 o -4 9 1 46.71 43.88 1.01 o -3 9 1 482.41 464.73 6.41 o -2 9 1 0.94 1.17 0.20 o -1 9 1 17.91 19.42 0.57 o 0 9 1 47.24 40.49 0.89 o 1 9 1 405.42 404.78 4.69 o 2 9 1 1.60 1.49 0.28 o 3 9 1 48.50 48.69 0.85 o 4 9 1 9.61 10.55 0.47 o 5 9 1 287.17 290.12 3.64 o 6 9 1 0.38 0.47 0.23 o -6 10 1 76.31 78.29 1.60 o -5 10 1 17.48 17.69 0.84 o -4 10 1 132.93 127.68 1.94 o -3 10 1 44.07 42.85 1.49 o -2 10 1 45.67 40.45 0.90 o -1 10 1 2.37 2.41 0.29 o 0 10 1 149.28 130.12 1.91 o 1 10 1 5.29 6.17 0.40 o 2 10 1 38.02 32.73 0.80 o 3 10 1 51.22 51.78 1.26 o 4 10 1 5.00 3.65 0.65 o 5 10 1 7.80 8.27 0.49 o 6 10 1 133.12 137.20 2.29 o -5 11 1 23.05 22.35 1.11 o -4 11 1 85.65 87.19 2.20 o -3 11 1 51.66 53.32 1.34 o -2 11 1 35.71 37.20 0.90 o -1 11 1 100.64 103.75 2.14 o 0 11 1 4.53 2.75 0.33 o 1 11 1 43.59 43.19 0.99 o 2 11 1 20.57 22.87 0.72 o 3 11 1 150.20 153.12 2.67 o 4 11 1 51.13 52.66 1.37 o 5 11 1 71.56 72.31 1.69 o -3 12 1 0.90 0.61 0.31 o -2 12 1 0.24 0.21 0.25 o -1 12 1 4.09 4.92 0.42 o 0 12 1 8.82 6.40 0.46 o 1 12 1 1.72 2.37 0.33 o 2 12 1 16.78 22.24 0.87 o 3 12 1 0.33 0.22 0.28 o 0 13 1 2.42 2.14 0.33 o -8 0 2 33.15 32.34 1.13 o -6 0 2 568.89 550.12 8.45 o -4 0 2 890.58 891.61 15.12 o -2 0 2 6412.96 5057.95 139.69 o 0 0 2 1768.57 1942.97 23.76 o 2 0 2 8153.27 6360.86 164.67 o 4 0 2 87.04 88.05 1.34 o 6 0 2 736.58 736.67 11.18 o 8 0 2 1.43 1.21 0.37 o -9 1 2 0.01 -0.09 0.18 o -8 1 2 30.40 28.87 0.73 o -7 1 2 70.86 66.73 1.17 o -6 1 2 36.39 34.31 0.71 o -5 1 2 0.02 0.22 0.08 o -4 1 2 41.80 41.34 0.53 o -3 1 2 856.36 874.79 7.35 o -2 1 2 7.62 8.32 0.24 o -1 1 2 36.68 47.10 0.50 o 0 1 2 423.65 461.14 3.94 o 1 1 2 383.25 425.10 3.61 o 2 1 2 1.88 2.50 0.11 o 3 1 2 443.84 453.15 3.92 o 4 1 2 137.88 135.48 1.35 o 5 1 2 7.34 7.34 0.25 o 6 1 2 711.20 683.10 7.35 o 7 1 2 27.96 27.81 0.71 o 8 1 2 141.91 143.82 2.08 o 9 1 2 1.46 1.38 0.31 o -9 2 2 25.13 26.72 0.94 o -8 2 2 161.66 162.12 2.24 o -7 2 2 6.15 5.87 0.35 o -6 2 2 89.37 87.52 1.14 o -5 2 2 159.66 160.87 1.57 o -4 2 2 27.94 28.93 0.42 o -3 2 2 313.24 324.67 2.85 o -2 2 2 949.11 891.33 7.48 o -1 2 2 625.66 658.06 8.16 o 1 2 2 1155.34 1155.93 9.67 o 2 2 2 91.51 102.26 1.01 o 3 2 2 22.64 21.83 0.35 o 4 2 2 309.95 316.38 2.85 o 5 2 2 83.77 79.75 1.04 o 6 2 2 25.45 25.27 0.84 o 7 2 2 75.07 70.26 1.21 o 8 2 2 126.41 127.13 1.93 o 9 2 2 7.03 7.70 0.48 o -9 3 2 148.25 153.32 2.67 o -8 3 2 15.89 15.77 0.94 o -7 3 2 73.17 70.48 1.20 o -6 3 2 17.63 17.12 0.43 o -5 3 2 122.55 125.68 1.47 o -4 3 2 3.13 4.03 0.16 o -3 3 2 151.88 161.56 1.62 o -2 3 2 2.51 2.55 0.14 o -1 3 2 181.68 188.29 1.71 o 0 3 2 0.17 0.08 0.06 o 1 3 2 132.44 146.67 1.37 o 2 3 2 8.44 9.05 0.27 o 3 3 2 457.05 475.88 4.14 o 4 3 2 38.26 40.37 0.58 o 5 3 2 15.62 18.49 0.44 o 6 3 2 158.84 148.83 1.76 o 7 3 2 58.89 56.07 1.11 o 8 3 2 22.93 23.60 0.71 o 9 3 2 98.38 99.71 1.71 o -9 4 2 50.31 54.51 1.37 o -8 4 2 51.87 50.19 1.25 o -7 4 2 3.24 3.85 0.32 o -6 4 2 10.89 10.53 0.36 o -5 4 2 269.69 273.58 3.12 o -4 4 2 799.73 754.14 6.46 o -3 4 2 352.02 346.21 3.07 o -2 4 2 312.24 288.13 2.56 o -1 4 2 805.27 804.09 6.81 o 0 4 2 445.97 474.99 4.08 o 1 4 2 1494.48 1476.94 12.32 o 2 4 2 460.26 421.08 3.69 o 3 4 2 83.29 77.39 0.87 o 4 4 2 248.55 232.12 2.29 o 5 4 2 65.91 62.42 0.92 o 6 4 2 34.31 32.53 0.67 o 7 4 2 158.43 152.92 2.12 o 8 4 2 35.79 37.68 0.91 o -9 5 2 4.84 4.93 0.52 o -8 5 2 0.67 0.54 0.28 o -7 5 2 49.49 44.76 1.08 o -6 5 2 5.71 5.61 0.45 o -5 5 2 303.88 289.47 3.44 o -4 5 2 87.94 89.09 0.99 o -3 5 2 8.22 8.25 0.34 o -2 5 2 0.05 0.22 0.11 o -1 5 2 368.67 377.65 3.32 o 0 5 2 118.75 112.74 1.14 o 1 5 2 112.31 116.93 1.21 o 2 5 2 22.32 21.14 0.38 o 3 5 2 6.59 6.62 0.23 o 4 5 2 0.26 0.62 0.13 o 5 5 2 249.27 229.03 2.49 o 6 5 2 10.57 10.56 0.38 o 7 5 2 130.55 127.41 2.19 o 8 5 2 3.17 2.55 0.38 o -8 6 2 63.87 65.86 1.52 o -7 6 2 14.03 15.76 0.94 o -6 6 2 11.51 12.19 0.48 o -5 6 2 108.77 107.01 1.59 o -4 6 2 549.76 541.43 5.29 o -3 6 2 214.63 208.51 2.25 o -2 6 2 4.11 4.26 0.22 o -1 6 2 292.28 284.94 3.13 o 0 6 2 252.72 251.88 2.33 o 1 6 2 499.82 479.64 4.21 o 2 6 2 31.34 32.74 0.50 o 3 6 2 3.90 4.17 0.23 o 4 6 2 411.81 385.36 3.87 o 5 6 2 24.40 23.54 0.64 o 6 6 2 3.47 4.39 0.51 o 7 6 2 14.89 13.50 0.59 o 8 6 2 130.19 124.10 2.31 o -8 7 2 0.53 0.71 0.31 o -7 7 2 64.34 60.31 1.21 o -6 7 2 0.44 0.52 0.21 o -5 7 2 21.51 20.79 0.60 o -4 7 2 81.01 75.96 1.24 o -3 7 2 50.32 48.12 0.77 o -2 7 2 3.99 4.24 0.23 o -1 7 2 9.95 11.26 0.34 o 0 7 2 206.81 192.56 2.09 o 1 7 2 1.65 2.28 0.16 o 2 7 2 10.17 10.39 0.40 o 3 7 2 13.56 12.66 0.51 o 4 7 2 7.00 7.11 0.38 o 5 7 2 80.64 77.32 1.35 o 6 7 2 117.50 114.32 1.77 o 7 7 2 118.68 111.65 1.81 o -7 8 2 1.41 1.76 0.30 o -6 8 2 140.50 135.62 2.04 o -5 8 2 51.09 51.89 1.30 o -4 8 2 250.06 240.71 3.03 o -3 8 2 13.15 13.38 0.41 o -2 8 2 443.76 437.50 4.39 o -1 8 2 2.10 2.12 0.22 o 0 8 2 0.44 0.72 0.15 o 1 8 2 21.76 20.88 0.56 o 2 8 2 375.92 360.51 3.70 o 3 8 2 0.42 0.55 0.15 o 4 8 2 176.56 182.10 2.42 o 5 8 2 26.90 26.84 0.73 o 6 8 2 111.92 105.19 1.71 o 7 8 2 1.65 2.36 0.33 o -7 9 2 52.92 55.26 1.22 o -6 9 2 12.27 11.93 0.56 o -5 9 2 0.37 0.51 0.28 o -4 9 2 22.39 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