#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/87/2018714.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_2018714_Fobs loop_ _publ_author_name 'Szafranowska, Barbara' '\'Slepokura, Katarzyna' 'Lis, Tadeusz' _publ_section_title ; Potassium salts of hypodiphosphoric acid ; _journal_coeditor_code FN3115 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i71 _journal_page_last i82 _journal_volume 68 _journal_year 2012 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.080 _cell_angle_gamma 90.000 _cell_length_a 8.0970 _cell_length_b 12.2810 _cell_length_c 11.6840 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.5930 _[local]_cod_data_source_file fn3115VIsup7.hkl _[local]_cod_data_source_block VI #BEGIN Tags that were not found in dictionaries: _shelx_title ' szafr4 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 247.67 _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' 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 -1 1 -19 635.47 617.55 54.44 o 1 1 -19 502.36 510.67 53.46 o 3 1 -19 410.56 551.35 66.84 o -2 2 -19 146.32 192.45 61.01 o 0 2 -19 1021.39 985.49 65.06 o 2 2 -19 972.38 1145.02 81.51 o -1 3 -19 385.31 452.53 67.51 o 1 3 -19 373.35 451.36 67.98 o 0 4 -19 363.04 443.70 57.29 o -2 0 -18 47.10 5.35 59.09 o 0 0 -18 1287.15 1499.87 100.71 o 2 0 -18 3715.55 3887.64 129.03 o 4 0 -18 982.31 833.80 97.45 o 6 0 -18 788.96 621.30 84.89 o -1 1 -18 105.43 189.34 55.35 o 1 1 -18 962.43 1043.74 64.15 o 3 1 -18 32.33 49.91 53.72 o 5 1 -18 2014.16 1936.69 80.77 o -2 2 -18 1136.80 1071.87 63.82 o 0 2 -18 812.79 752.80 64.49 o 2 2 -18 306.12 313.74 51.44 o 4 2 -18 1142.15 1175.98 72.97 o -3 3 -18 2135.36 1923.55 86.96 o -1 3 -18 196.99 202.83 51.70 o 1 3 -18 401.04 398.23 52.14 o 3 3 -18 1925.32 1936.24 95.60 o 5 3 -18 851.52 819.39 74.21 o -2 4 -18 74.74 105.90 57.44 o 0 4 -18 628.21 591.77 58.21 o 2 4 -18 543.83 615.47 67.37 o 4 4 -18 1148.19 1291.39 106.40 o -3 5 -18 965.94 796.51 99.44 o -1 5 -18 299.50 281.67 63.18 o 1 5 -18 2235.38 2375.54 81.78 o 3 5 -18 63.75 151.73 58.28 o -2 6 -18 134.25 170.13 61.23 o 0 6 -18 370.75 382.03 70.11 o 2 6 -18 631.67 572.89 74.29 o 4 6 -18 730.32 566.34 74.48 o -1 7 -18 188.62 186.55 60.42 o 1 7 -18 976.72 1031.09 75.60 o -3 1 -17 311.52 408.85 74.52 o -1 1 -17 2936.02 2944.23 78.09 o 1 1 -17 284.22 236.39 44.74 o 3 1 -17 238.31 273.40 84.24 o 5 1 -17 68.34 44.39 52.66 o -2 2 -17 390.64 438.71 59.18 o 0 2 -17 441.57 424.67 55.00 o 2 2 -17 2485.97 2584.47 87.84 o 4 2 -17 184.92 189.47 54.44 o 6 2 -17 226.16 179.02 54.74 o -3 3 -17 475.72 391.41 73.16 o -1 3 -17 228.81 231.15 107.69 o 1 3 -17 284.82 262.80 44.44 o 3 3 -17 2557.73 2576.08 81.50 o 5 3 -17 416.57 450.72 60.51 o -2 4 -17 804.15 850.53 70.25 o 0 4 -17 413.81 351.60 57.87 o 2 4 -17 833.24 865.41 76.76 o 4 4 -17 1151.18 1239.03 90.05 o 6 4 -17 779.07 643.92 76.73 o -3 5 -17 793.73 908.07 80.77 o -1 5 -17 15.01 70.04 48.28 o 1 5 -17 85.22 75.98 48.33 o 3 5 -17 783.69 741.54 70.52 o 5 5 -17 131.93 172.73 51.74 o -2 6 -17 2640.47 2499.66 70.25 o 0 6 -17 667.85 695.00 62.68 o 2 6 -17 1425.85 1391.08 77.44 o 4 6 -17 1127.27 1227.89 63.42 o -3 7 -17 1359.38 1293.88 95.69 o -1 7 -17 771.39 740.62 58.86 o 1 7 -17 659.58 696.86 64.75 o 3 7 -17 449.21 580.48 73.10 o 5 7 -17 41.07 68.29 50.98 o -2 8 -17 388.76 324.12 84.57 o 0 8 -17 459.84 378.07 51.96 o 2 8 -17 194.87 225.01 59.68 o 4 8 -17 176.30 165.88 69.37 o -1 9 -17 270.01 321.35 71.83 o 1 9 -17 405.21 421.54 74.87 o 3 9 -17 2008.82 2038.03 103.70 o 0 10 -17 210.59 268.26 78.78 o -2 0 -16 5834.59 5855.76 130.98 o 0 0 -16 904.88 922.18 83.40 o 2 0 -16 1709.93 1780.94 105.44 o 4 0 -16 5000.82 4999.29 137.79 o 6 0 -16 362.32 374.50 83.41 o -3 1 -16 59.26 61.96 48.79 o -1 1 -16 1945.95 1960.50 90.82 o 1 1 -16 866.23 793.41 54.79 o 3 1 -16 300.80 350.42 61.03 o 5 1 -16 1074.69 1180.90 70.84 o -2 2 -16 1541.65 1558.17 66.56 o 0 2 -16 319.80 279.69 55.72 o 2 2 -16 500.20 427.57 56.23 o 4 2 -16 182.91 151.80 46.42 o 6 2 -16 1260.64 1242.38 59.48 o -3 3 -16 449.96 485.32 75.50 o -1 3 -16 865.59 798.75 58.15 o 1 3 -16 963.21 955.62 71.62 o 3 3 -16 1955.01 2110.33 79.53 o 5 3 -16 882.73 921.82 64.85 o -2 4 -16 14.08 74.80 47.06 o 0 4 -16 989.15 909.32 58.56 o 2 4 -16 1359.93 1352.78 68.64 o 4 4 -16 1208.86 1284.59 76.31 o 6 4 -16 108.24 40.50 84.96 o -3 5 -16 285.61 481.69 89.47 o -1 5 -16 4214.36 4438.50 108.66 o 1 5 -16 1263.02 1269.20 67.68 o 3 5 -16 79.89 95.10 52.54 o 5 5 -16 1152.07 1250.11 78.26 o -2 6 -16 1167.91 1356.17 63.88 o 0 6 -16 1403.42 1328.08 66.46 o 2 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1625.81 65.28 o 2 2 -15 189.71 196.56 43.99 o 4 2 -15 286.14 310.70 57.87 o 6 2 -15 1148.81 1006.79 92.54 o -3 3 -15 1917.98 1906.80 88.46 o -1 3 -15 100.89 91.31 33.36 o 1 3 -15 3023.22 2923.25 76.61 o 3 3 -15 74.09 89.63 37.51 o 5 3 -15 1852.12 1841.32 66.12 o -2 4 -15 1125.29 1193.06 57.15 o 0 4 -15 3034.17 3001.07 78.69 o 2 4 -15 82.10 72.26 36.04 o 4 4 -15 431.06 449.32 48.36 o 6 4 -15 1092.73 1169.13 90.03 o -3 5 -15 1295.81 1346.09 80.25 o -1 5 -15 104.04 103.13 36.95 o 1 5 -15 14.91 55.98 42.09 o 3 5 -15 48.49 122.73 48.56 o 5 5 -15 284.23 275.91 37.29 o 7 5 -15 429.57 516.80 78.83 o -2 6 -15 795.15 773.03 51.68 o 0 6 -15 1422.02 1375.33 96.79 o 2 6 -15 2146.56 2288.79 76.67 o 4 6 -15 4943.04 4871.91 96.68 o 6 6 -15 214.82 174.87 47.12 o 8 6 -15 592.39 537.57 85.60 o -3 7 -15 76.69 125.50 60.27 o -1 7 -15 1082.03 1184.66 66.73 o 1 7 -15 1338.04 1334.55 70.72 o 3 7 -15 108.94 189.99 51.99 o 5 7 -15 282.92 317.56 50.73 o 7 7 -15 1066.81 902.69 98.84 o -4 8 -15 783.00 822.43 84.96 o -2 8 -15 1140.72 1154.53 62.78 o 0 8 -15 1067.88 1077.63 62.77 o 2 8 -15 588.67 641.89 61.92 o 4 8 -15 428.96 448.82 55.58 o 6 8 -15 342.47 304.78 83.64 o -3 9 -15 2463.61 2637.69 111.99 o -1 9 -15 91.05 76.23 45.68 o 1 9 -15 1203.88 1209.54 174.67 o 3 9 -15 1625.45 1707.91 96.83 o 5 9 -15 1623.14 1667.88 114.31 o -4 10 -15 1974.16 2160.39 110.05 o -2 10 -15 1105.39 1034.00 63.71 o 0 10 -15 1.52 71.59 65.39 o 2 10 -15 77.56 64.87 54.53 o 4 10 -15 419.85 496.88 64.49 o 6 10 -15 73.18 82.12 79.33 o -3 11 -15 917.82 934.14 87.55 o -1 11 -15 484.66 434.36 57.17 o 1 11 -15 2306.53 2236.18 132.67 o 3 11 -15 987.51 961.90 67.80 o 5 11 -15 2872.90 3096.96 120.63 o -2 12 -15 462.89 497.77 105.53 o 0 12 -15 456.12 416.94 53.13 o 2 12 -15 328.79 342.47 63.35 o 4 12 -15 400.80 361.36 85.31 o -1 13 -15 707.45 672.79 90.40 o -2 0 -14 47.59 78.89 37.90 o 0 0 -14 1796.30 1822.89 87.87 o 2 0 -14 6028.77 6056.18 127.65 o 4 0 -14 1072.47 1091.87 50.36 o 6 0 -14 4341.97 4483.83 117.83 o -3 1 -14 807.99 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