#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/42/2104290.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_2104290_Fobs loop_ _publ_author_name 'Sohn, Yoo Jung' 'Loose, Anja' 'Merz, Michael' 'Sparta, Karine' 'Klapper, Helmut' 'Heger, Gernot' _publ_section_title ; Dynamic proton disorder and the II--I structural phase transition in (NH~4~)~3~H(SO~4~)~2~ ; _journal_coeditor_code GW5001 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 36 _journal_page_last 44 _journal_volume 65 _journal_year 2009 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.830 _cell_angle_gamma 90.000 _cell_length_a 15.4290 _cell_length_b 5.8610 _cell_length_c 10.1670 _exptl_crystal_F_000 126.36 _reflns_d_resolution_high 0.7170 _[local]_cod_data_source_file gw5001splitsup3.hkl _[local]_cod_data_source_block split #BEGIN Tags that were not found in dictionaries: _shelx_title ' nh4hso4_rt in C 1 2/c 1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 172.30 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 0 164.82 0.53 22.61 o 4 0 0 8666.81 8904.44 44.70 o 6 0 0 12497.77 11693.98 57.84 o 8 0 0 12670.84 11793.89 67.83 o 10 0 0 3308.07 3804.92 65.73 o 12 0 0 634.76 790.33 50.48 o 14 0 0 9430.87 9586.97 102.01 o 16 0 0 263.07 37.33 92.55 o 18 0 0 247.89 557.91 74.67 o 20 0 0 1155.93 1114.76 85.71 o 1 1 0 218.33 184.04 19.46 o 3 1 0 146.07 219.27 23.14 o 5 1 0 12.58 124.10 41.01 o 7 1 0 1153.72 1259.89 33.65 o 9 1 0 3101.50 3099.26 60.47 o 11 1 0 87.76 129.88 63.63 o 13 1 0 1460.26 1411.33 55.74 o 15 1 0 1121.55 1456.56 63.63 o 17 1 0 951.53 800.84 72.56 o 19 1 0 227.68 -114.63 114.63 o 0 2 0 6574.70 5352.97 46.80 o 2 2 0 1277.25 1334.04 42.59 o 4 2 0 7355.44 7333.26 54.69 o 6 2 0 6048.52 6304.73 58.89 o 8 2 0 68.89 -54.16 54.16 o 10 2 0 16892.75 17223.11 95.70 o 12 2 0 167.44 110.95 76.25 o 14 2 0 1008.43 744.05 62.57 o 16 2 0 769.61 603.13 69.94 o 18 2 0 141.61 -24.71 109.90 o 20 2 0 985.93 1176.81 90.97 o 1 3 0 889.66 846.59 34.70 o 3 3 0 3488.83 3813.34 54.69 o 5 3 0 729.79 868.67 37.86 o 7 3 0 2951.23 2913.64 66.25 o 9 3 0 693.86 823.45 49.95 o 11 3 0 16.36 -27.34 76.25 o 13 3 0 96.14 176.68 86.76 o 15 3 0 151.16 353.89 67.83 o 17 3 0 207.58 408.05 110.95 o 19 3 0 1.98 -127.25 127.25 o 0 4 0 21302.31 19585.15 92.55 o 2 4 0 1257.08 1422.90 42.59 o 4 4 0 108.81 144.60 58.89 o 6 4 0 5330.94 6210.60 84.66 o 8 4 0 0.19 -46.27 75.72 o 10 4 0 327.70 385.43 82.56 o 12 4 0 81.68 -92.55 92.55 o 14 4 0 878.00 640.46 70.99 o 16 4 0 3.21 200.87 110.95 o 18 4 0 90.11 -46.27 126.20 o 1 5 0 883.50 728.28 58.89 o 3 5 0 418.47 354.41 54.16 o 5 5 0 2429.58 2512.95 86.24 o 7 5 0 4080.13 4740.90 93.60 o 9 5 0 0.28 -90.97 90.97 o 11 5 0 1014.09 848.17 73.62 o 13 5 0 306.26 204.02 106.22 o 15 5 0 251.97 154.59 84.66 o 0 6 0 2018.69 1651.64 62.05 o 2 6 0 295.16 432.76 88.34 o 4 6 0 116.61 206.13 89.39 o 6 6 0 7.75 -95.70 95.70 o 8 6 0 135.84 102.54 97.80 o 10 6 0 335.98 355.46 76.77 o 12 6 0 567.78 773.50 82.56 o 14 6 0 117.18 302.88 131.98 o 1 7 0 473.44 656.76 72.04 o 3 7 0 231.86 416.98 106.74 o 5 7 0 1048.84 1327.20 81.50 o 7 7 0 3.85 203.50 114.63 o 9 7 0 221.68 -5.26 123.04 o 0 8 0 63.84 171.95 127.25 o 2 8 0 19.83 178.78 129.35 o 4 8 0 220.87 185.09 134.09 o -19 1 1 124.65 199.82 108.32 o -17 1 1 76.15 32.60 98.86 o -15 1 1 967.13 1011.70 62.57 o -13 1 1 1130.26 1262.00 55.74 o -11 1 1 2077.16 2325.76 64.68 o -9 1 1 13575.16 12719.36 76.25 o -7 1 1 7383.64 7603.53 58.89 o -5 1 1 1232.38 1225.71 42.07 o -3 1 1 4065.30 4547.40 39.96 o -1 1 1 6480.39 6233.22 35.76 o 1 1 1 2280.48 2606.02 32.60 o 3 1 1 2718.62 2885.77 39.44 o 5 1 1 2808.65 3431.06 46.80 o 7 1 1 6830.54 6725.39 59.42 o 9 1 1 6098.28 6382.03 68.36 o 11 1 1 1319.08 1351.91 47.85 o 13 1 1 10316.15 10830.04 102.54 o 15 1 1 673.00 534.77 95.18 o 17 1 1 942.82 605.76 76.25 o 19 1 1 2905.15 2492.44 88.87 o -20 2 1 434.58 415.93 86.24 o -18 2 1 239.15 400.68 74.67 o -16 2 1 197.13 393.85 68.36 o -14 2 1 717.96 1061.13 59.42 o -12 2 1 3687.64 4247.67 85.18 o -10 2 1 131.24 221.38 59.94 o -8 2 1 1190.51 1357.17 55.74 o -6 2 1 1258.33 1218.88 34.70 o -4 2 1 59.78 154.07 42.07 o -2 2 1 869.99 891.81 29.45 o 0 2 1 70.27 44.70 36.81 o 2 2 1 38.13 162.48 41.01 o 4 2 1 2385.36 2540.30 48.38 o 6 2 1 1204.84 1235.71 35.23 o 8 2 1 604.71 399.11 39.44 o 10 2 1 239.59 142.50 63.63 o 12 2 1 195.76 163.01 79.40 o 14 2 1 588.92 441.17 89.92 o 16 2 1 643.03 770.34 73.62 o 18 2 1 46.96 -114.63 114.63 o 20 2 1 259.12 638.89 136.19 o -19 3 1 169.15 139.87 120.42 o -17 3 1 676.71 573.16 76.25 o -15 3 1 66.12 144.60 95.70 o -13 3 1 372.45 373.34 86.24 o -11 3 1 10.10 175.63 74.14 o -9 3 1 578.17 512.69 46.80 o -7 3 1 16097.02 16503.77 89.92 o -5 3 1 2184.22 2382.55 57.32 o -3 3 1 188.77 176.68 47.85 o -1 3 1 8157.65 8416.47 62.05 o 1 3 1 53.08 22.61 45.75 o 3 3 1 2774.18 3281.19 56.79 o 5 3 1 473.89 596.29 38.91 o 7 3 1 7079.26 7213.37 74.67 o 9 3 1 903.66 1194.16 54.16 o 11 3 1 960.19 1056.40 60.47 o 13 3 1 6069.91 5828.32 106.22 o 15 3 1 241.82 365.45 102.54 o 17 3 1 2.76 22.61 114.11 o 19 3 1 636.68 224.53 136.72 o -18 4 1 2051.14 2062.31 92.55 o -16 4 1 1322.74 1389.25 79.93 o -14 4 1 80.86 299.72 97.80 o -12 4 1 1758.51 1781.52 66.78 o -10 4 1 1737.49 1905.09 60.47 o -8 4 1 3765.86 3889.58 83.08 o -6 4 1 157.87 208.76 49.43 o -4 4 1 104.96 100.43 58.89 o -2 4 1 11254.02 10875.26 82.03 o 0 4 1 81.85 101.33 39.97 o 2 4 1 70.86 39.96 57.32 o 4 4 1 1464.20 1484.95 46.27 o 6 4 1 257.85 146.71 75.72 o 8 4 1 2794.72 2837.92 84.66 o 10 4 1 1106.64 1379.26 62.05 o 12 4 1 874.00 1040.10 69.41 o 14 4 1 21.65 -42.59 104.64 o 16 4 1 0.15 15.77 118.84 o -15 5 1 54.31 -13.67 117.26 o -13 5 1 2010.97 1916.13 77.30 o -11 5 1 1704.67 1327.20 71.51 o -9 5 1 1159.97 925.99 64.68 o -7 5 1 3245.34 2843.17 88.34 o -5 5 1 3015.32 3434.21 85.71 o -3 5 1 886.68 976.47 54.16 o -1 5 1 84.61 86.76 82.03 o 1 5 1 209.53 261.34 77.82 o 3 5 1 11255.77 12003.17 103.59 o 5 5 1 1728.91 2419.88 87.81 o 7 5 1 24.76 136.19 88.34 o 9 5 1 2065.95 2034.44 70.46 o 11 5 1 2.55 -100.96 100.96 o 13 5 1 27.99 280.79 107.27 o 15 5 1 103.78 99.91 124.10 o -14 6 1 186.27 84.66 125.15 o -12 6 1 954.19 1066.39 81.50 o -10 6 1 8.51 -65.73 104.11 o -8 6 1 1812.62 1884.06 71.51 o -6 6 1 105.45 344.42 91.49 o -4 6 1 59.13 140.92 85.71 o -2 6 1 4924.49 4879.72 98.86 o 0 6 1 0.77 -60.41 60.41 o 2 6 1 4.56 4.73 88.87 o 4 6 1 1096.28 1205.21 66.78 o 6 6 1 0.70 -49.43 96.75 o 8 6 1 277.82 303.93 103.06 o 10 6 1 158.16 171.95 110.95 o 12 6 1 186.05 26.29 120.94 o -11 7 1 79.99 -45.22 128.30 o -9 7 1 122.00 196.66 119.89 o -7 7 1 1599.50 1722.10 82.56 o -5 7 1 0.30 3.15 107.27 o -3 7 1 78.30 184.04 102.01 o -1 7 1 1256.48 812.94 73.62 o 1 7 1 3.28 -104.64 104.64 o 3 7 1 14.39 19.46 107.27 o 5 7 1 67.70 141.45 112.53 o 7 7 1 381.19 573.16 82.56 o 9 7 1 140.71 26.82 123.57 o -4 8 1 43.91 299.72 128.30 o -2 8 1 1390.96 1640.07 90.44 o 0 8 1 485.53 578.14 88.08 o 2 8 1 395.02 327.07 128.83 o -20 0 2 2245.77 2260.03 85.71 o -18 0 2 3192.70 3255.43 107.27 o -16 0 2 822.18 806.10 64.15 o -14 0 2 3622.20 4188.25 84.66 o -12 0 2 1277.82 1421.32 47.85 o -10 0 2 10766.03 11259.65 76.77 o -8 0 2 1938.47 1912.45 50.48 o -6 0 2 5710.98 5898.79 49.95 o -4 0 2 4630.27 4737.75 42.07 o -2 0 2 1910.64 1952.94 32.08 o 0 0 2 7321.94 6721.93 25.84 o 2 0 2 3673.97 4450.64 39.44 o 4 0 2 374.77 296.57 28.92 o 6 0 2 10175.88 10628.65 63.63 o 8 0 2 4793.90 5349.82 64.15 o 10 0 2 1563.15 1693.18 46.27 o 12 0 2 601.68 601.03 55.74 o 14 0 2 564.84 704.09 64.68 o 16 0 2 845.44 720.92 72.56 o 18 0 2 1010.49 1083.21 84.13 o 20 0 2 105.57 -133.56 133.56 o -19 1 2 239.07 365.98 107.27 o -17 1 2 38.50 8.41 94.12 o -15 1 2 1616.15 1247.27 62.05 o -13 1 2 23.94 -30.50 73.62 o -11 1 2 0.53 3.15 59.42 o -9 1 2 0.99 155.65 52.06 o -7 1 2 2286.13 2262.66 49.43 o -5 1 2 3.56 0.00 41.54 o -3 1 2 11.82 -35.23 35.23 o -1 1 2 0.62 33.13 32.08 o 1 1 2 77.55 191.93 24.71 o 3 1 2 161.65 296.57 40.49 o 5 1 2 308.40 413.30 32.08 o 7 1 2 3015.92 3051.40 57.32 o 9 1 2 170.66 97.80 59.42 o 11 1 2 53.51 103.06 75.19 o 13 1 2 290.79 410.15 60.47 o 15 1 2 400.10 138.82 97.28 o 17 1 2 117.19 349.15 105.69 o 19 1 2 54.70 114.11 121.99 o -20 2 2 1693.23 1847.25 87.81 o -18 2 2 1225.28 1024.85 75.19 o -16 2 2 1176.69 1486.53 69.41 o -14 2 2 3251.68 2974.63 88.34 o -12 2 2 2570.81 2837.92 80.98 o -10 2 2 224.03 454.84 43.12 o -8 2 2 582.62 623.11 38.91 o -6 2 2 1095.99 1167.87 35.23 o -4 2 2 14027.51 12922.33 66.25 o -2 2 2 16147.79 13863.57 61.00 o 0 2 2 147.44 243.18 43.64 o 2 2 2 10824.20 11395.31 60.47 o 4 2 2 11634.50 12806.64 68.36 o 6 2 2 286.86 287.10 54.16 o 8 2 2 19.44 78.87 59.42 o 10 2 2 709.79 808.20 54.69 o 12 2 2 1791.48 1990.27 63.10 o 14 2 2 10.62 275.54 94.65 o 16 2 2 2309.57 1918.76 79.93 o 18 2 2 1732.61 1855.14 89.92 o -19 3 2 213.50 462.21 118.31 o -17 3 2 290.23 246.09 106.22 o -15 3 2 1249.17 1523.86 69.41 o -13 3 2 138.71 150.39 84.66 o -11 3 2 3840.02 3375.32 82.56 o -9 3 2 7549.43 8033.66 82.03 o -7 3 2 1.92 106.22 59.94 o -5 3 2 15.76 18.40 53.11 o -3 3 2 1444.35 1514.40 54.16 o -1 3 2 3535.75 3158.15 52.58 o 1 3 2 3147.18 3376.89 55.74 o 3 3 2 1125.57 1168.40 38.91 o 5 3 2 5277.81 5605.90 69.41 o 7 3 2 3975.72 3467.34 72.04 o 9 3 2 21.76 293.41 55.74 o 11 3 2 9888.85 9375.06 105.69 o 13 3 2 205.25 370.19 68.36 o 15 3 2 3.63 161.96 105.69 o 17 3 2 2094.69 2235.84 89.92 o -18 4 2 92.33 -48.38 119.89 o -16 4 2 55.15 -31.55 76.25 o -14 4 2 1466.71 1324.57 70.99 o -12 4 2 23.42 167.21 88.34 o -10 4 2 2157.33 2397.27 85.71 o -8 4 2 952.41 1206.79 53.63 o -6 4 2 224.28 223.48 49.43 o -4 4 2 14790.92 14862.65 94.65 o -2 4 2 24.00 28.39 57.84 o 0 4 2 174.98 318.10 52.58 o 2 4 2 4658.52 4629.95 71.51 o 4 4 2 5.01 17.88 66.25 o 6 4 2 4118.49 5042.21 86.24 o 8 4 2 267.74 597.87 57.84 o 10 4 2 985.71 783.49 65.73 o 12 4 2 882.01 592.09 104.11 o 14 4 2 3.90 -34.70 110.42 o 16 4 2 1236.57 1531.75 89.92 o -17 5 2 359.95 356.51 129.35 o -15 5 2 177.70 376.50 112.00 o -13 5 2 60.04 -8.94 103.06 o -11 5 2 1008.48 699.88 69.41 o -9 5 2 817.63 1010.65 64.15 o -7 5 2 102.69 266.60 79.93 o -5 5 2 1579.88 1316.68 57.84 o -3 5 2 24.32 83.61 73.09 o -1 5 2 88.78 67.83 73.09 o 1 5 2 8148.99 8130.42 98.33 o 3 5 2 187.45 -3.15 79.93 o 5 5 2 35.60 -85.18 85.18 o 7 5 2 1596.10 1406.08 66.25 o 9 5 2 493.36 361.25 102.01 o 11 5 2 2097.17 1875.64 78.35 o 13 5 2 3.20 87.29 113.58 o 15 5 2 52.11 -46.80 130.41 o -14 6 2 12.54 345.47 123.57 o -12 6 2 147.75 443.80 113.58 o -10 6 2 421.17 472.20 105.17 o -8 6 2 23.97 39.96 95.18 o -6 6 2 21.81 -90.44 90.44 o -4 6 2 2803.31 2370.98 66.25 o -2 6 2 134.36 72.04 84.66 o 0 6 2 565.29 478.87 44.00 o 2 6 2 650.45 106.22 93.60 o 4 6 2 79.06 -56.79 98.86 o 6 6 2 2519.91 2783.23 109.37 o 8 6 2 258.69 11.04 105.69 o 10 6 2 140.13 509.53 113.58 o 12 6 2 276.48 403.31 88.87 o -11 7 2 85.34 -31.55 130.41 o -9 7 2 3025.26 2681.74 91.49 o -7 7 2 210.82 236.62 112.00 o -5 7 2 39.94 -84.66 108.32 o -3 7 2 730.56 597.87 73.62 o -1 7 2 288.80 -1.58 71.51 o 1 7 2 440.33 405.42 109.37 o 3 7 2 409.11 410.15 82.03 o 5 7 2 1518.80 1654.27 85.18 o 7 7 2 209.55 269.75 120.42 o 9 7 2 246.38 522.15 129.35 o -2 8 2 32.20 79.93 128.83 o 0 8 2 199.19 141.29 209.02 o 2 8 2 470.81 201.92 135.66 o -19 1 3 39.85 -107.27 107.80 o -17 1 3 3493.74 3166.56 104.11 o -15 1 3 1186.80 1157.88 61.00 o -13 1 3 314.66 349.68 52.58 o -11 1 3 19945.63 19031.97 99.38 o -9 1 3 820.19 804.52 39.96 o -7 1 3 4263.57 5126.86 56.79 o -5 1 3 3688.23 3943.22 49.95 o -3 1 3 2032.43 1894.05 43.64 o -1 1 3 5084.93 4693.05 45.75 o 1 1 3 1200.40 1192.59 42.59 o 3 1 3 4980.41 5425.54 53.63 o 5 1 3 1423.67 1691.08 51.01 o 7 1 3 108.10 -55.74 55.74 o 9 1 3 23427.45 22031.32 102.01 o 11 1 3 527.13 400.68 53.63 o 13 1 3 11.11 120.42 85.71 o 15 1 3 1857.89 1617.99 72.04 o 17 1 3 135.83 201.39 108.32 o 19 1 3 4.27 69.94 125.15 o -20 2 3 87.84 362.82 118.84 o -18 2 3 274.40 -104.64 104.64 o -16 2 3 338.65 472.72 67.83 o -14 2 3 30.39 13.67 83.61 o -12 2 3 1251.28 1132.64 54.16 o -10 2 3 1051.04 790.85 45.75 o -8 2 3 944.38 733.01 39.44 o -6 2 3 321.78 336.53 34.18 o -4 2 3 6279.98 5153.16 56.26 o -2 2 3 411.77 371.76 30.50 o 0 2 3 453.83 529.56 22.30 o 2 2 3 449.00 532.14 34.70 o 4 2 3 589.72 606.81 35.76 o 6 2 3 120.46 184.04 39.96 o 8 2 3 330.66 100.96 65.20 o 10 2 3 958.70 741.95 55.21 o 12 2 3 56.20 31.55 82.03 o 14 2 3 217.36 333.38 96.75 o 16 2 3 109.39 -50.48 106.74 o 18 2 3 128.20 292.89 121.47 o -19 3 3 39.16 170.90 117.79 o -17 3 3 2201.40 2022.88 79.93 o -15 3 3 4.51 219.80 93.60 o -13 3 3 1399.67 1446.56 62.57 o -11 3 3 18103.76 16897.62 112.53 o -9 3 3 244.11 245.56 48.90 o -7 3 3 13.43 32.08 61.00 o -5 3 3 5255.67 6729.60 69.94 o -3 3 3 4701.84 4455.38 61.00 o -1 3 3 8728.30 8743.54 67.83 o 1 3 3 3194.86 3163.93 61.00 o 3 3 3 4852.40 5678.99 67.31 o 5 3 3 7256.69 7705.02 76.77 o 7 3 3 3159.78 3650.85 78.87 o 9 3 3 4293.33 5343.51 88.87 o 11 3 3 192.86 203.50 87.81 o 13 3 3 38.24 19.98 94.12 o 15 3 3 441.90 572.11 78.35 o 17 3 3 46.55 -90.97 121.47 o -18 4 3 24.43 227.69 120.42 o -16 4 3 239.62 156.17 109.37 o -14 4 3 208.09 294.47 96.75 o -12 4 3 518.19 691.47 64.15 o -10 4 3 1850.73 1681.61 59.42 o -8 4 3 4559.88 4442.76 85.18 o -6 4 3 1920.95 2418.30 78.87 o -4 4 3 1522.80 1415.54 47.32 o -2 4 3 236.54 205.60 62.05 o 0 4 3 34.65 -4.27 44.40 o 2 4 3 2097.90 2623.38 71.51 o 4 4 3 2027.91 2487.71 76.77 o 6 4 3 28.14 -76.25 76.25 o 8 4 3 672.25 726.70 58.89 o 10 4 3 35.83 209.81 90.97 o 12 4 3 826.02 1046.41 72.04 o 14 4 3 942.98 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