#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/24/2012418.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_2012418_Fobs loop_ _publ_author_name 'Geupel, Sandra' 'Pilz, Katrin' 'van Smaalen, Sander' 'B\"ullesfeld, Frank' 'Prokofiev, Andrei' 'Assmus, Wolf' _publ_section_title ; Synchrotron-radiation study of the two-leg spin-ladder (VO)~2~P~2~O~7~ at 120K ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i9 _journal_page_last i13 _journal_volume 58 _journal_year 2002 _space_group_IT_number 29 _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_space_group_name_H-M 'P c a 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.7004 _cell_length_b 9.5777 _cell_length_c 16.5825 _exptl_crystal_F_000 1184.00 _reflns_d_resolution_high 0.7000 _[local]_cod_data_source_file br1349Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title '(VO)2P2O7 in Pca21 at 120 K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 289.06 _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, z+1/2' 'x+1/2, -y, z' 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 -23 531.96 518.98 128.52 o 2 1 -23 1373.87 1419.10 207.20 o 1 2 -23 78.02 106.75 81.39 o 2 2 -23 1616.95 2131.43 271.44 o 1 3 -23 186.07 187.81 100.46 o 0 1 -22 19843.95 21821.67 753.93 o 1 1 -22 7.72 13.66 58.97 o 2 1 -22 6740.65 6661.88 422.80 o 0 2 -22 568.22 578.81 138.95 o 1 2 -22 11.63 31.60 61.46 o 2 2 -22 585.70 624.80 144.51 o 3 2 -22 1.78 15.67 61.85 o 0 3 -22 17177.98 17165.36 682.38 o 1 3 -22 25.43 31.04 60.85 o 2 3 -22 3885.72 3677.06 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96.81 o 4 2 -19 4749.76 4240.85 325.83 o 5 2 -19 1208.74 1232.35 128.28 o 6 2 -19 5597.60 6092.69 354.71 o 1 3 -19 121.72 100.46 49.28 o 2 3 -19 2095.81 2017.62 232.50 o 3 3 -19 2735.50 3150.45 302.05 o 4 3 -19 5639.48 5656.36 245.29 o 5 3 -19 1643.33 1553.75 131.57 o 6 3 -19 6513.02 6743.59 368.19 o 1 4 -19 246.06 224.27 67.55 o 2 4 -19 1948.38 2185.82 175.18 o 3 4 -19 938.91 911.82 106.05 o 4 4 -19 4837.69 4613.54 229.61 o 5 4 -19 1384.07 1394.17 133.73 o 1 5 -19 10.24 6.28 36.71 o 2 5 -19 1930.22 1925.72 126.54 o 3 5 -19 67.58 55.92 47.83 o 4 5 -19 4462.85 4210.39 216.45 o 5 5 -19 12.78 31.02 39.51 o 1 6 -19 137.71 159.53 51.48 o 2 6 -19 1548.10 1668.30 142.88 o 3 6 -19 799.23 805.75 109.15 o 4 6 -19 4167.54 3996.81 300.32 o 1 7 -19 330.00 309.55 58.80 o 2 7 -19 1380.42 1334.64 130.03 o 3 7 -19 8.61 22.97 34.57 o 1 8 -19 83.29 82.34 42.68 o 0 0 -18 937.99 1022.41 121.06 o 2 0 -18 772.59 758.29 113.15 o 0 1 -18 1932.96 1907.64 118.12 o 1 1 -18 1.18 9.28 24.66 o 2 1 -18 94.53 103.79 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3 12 61.33 71.46 34.88 o 3 3 12 56.23 56.33 33.87 o 4 3 12 1018.20 967.36 88.99 o 5 3 12 5.96 0.83 26.94 o 6 3 12 338.68 307.83 66.05 o 7 3 12 0.83 -1.88 47.80 o 8 3 12 949.56 879.14 89.11 o 9 3 12 14.38 28.88 54.38 o 0 4 12 6957.94 7163.60 1095.37 o 1 4 12 101.32 109.96 33.39 o 2 4 12 755.99 845.42 70.65 o 3 4 12 59.69 62.19 33.43 o 4 4 12 222.17 146.74 52.69 o 5 4 12 211.37 206.44 52.81 o 6 4 12 3804.32 3220.51 188.11 o 7 4 12 206.89 246.96 73.90 o 8 4 12 4612.16 4876.93 252.69 o 0 5 12 1951.59 1875.60 152.87 o 1 5 12 126.81 113.37 47.75 o 2 5 12 239.08 220.65 46.38 o 3 5 12 24.98 26.03 31.09 o 4 5 12 698.85 693.37 73.70 o 5 5 12 7.96 9.42 33.38 o 6 5 12 325.42 367.64 102.44 o 7 5 12 64.71 55.19 44.84 o 8 5 12 145.31 172.55 107.56 o 0 6 12 32880.65 31943.97 2402.67 o 1 6 12 300.08 279.01 63.18 o 2 6 12 11398.42 12294.12 720.23 o 3 6 12 328.61 337.13 55.79 o 4 6 12 8386.91 9038.46 645.36 o 5 6 12 225.90 204.21 55.32 o 6 6 12 177.26 152.09 75.74 o 8 6 12 777.13 844.03 122.27 o 0 7 12 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26.67 50.24 o 6 6 14 2.96 3.28 33.26 o 7 6 14 39.85 23.75 74.52 o 0 7 14 607.34 680.29 248.93 o 3 7 14 97.53 124.19 71.22 o 4 7 14 484.83 596.64 133.85 o 5 7 14 55.16 82.30 67.80 o 4 8 14 58.97 60.77 65.27 o 5 8 14 15.21 20.39 59.76 o 6 8 14 48.67 56.80 57.28 o 4 9 14 498.78 607.00 126.67 o 5 9 14 166.33 149.19 74.42 o 4 0 15 1297.19 1126.72 151.16 o 6 0 15 1891.33 2126.69 222.46 o 8 0 15 1544.08 1704.08 216.77 o 3 1 15 3773.71 3552.93 263.25 o 4 1 15 1754.50 1921.46 252.87 o 5 1 15 4508.91 4614.65 472.21 o 6 1 15 1914.78 1644.71 130.93 o 7 1 15 1622.10 1582.63 139.54 o 8 1 15 1099.46 1088.09 120.21 o 1 2 15 16.84 14.27 45.84 o 2 2 15 938.35 846.50 118.76 o 3 2 15 525.14 477.29 100.09 o 4 2 15 2002.02 1930.15 235.73 o 5 2 15 247.70 247.08 72.58 o 6 2 15 1959.34 2162.21 157.56 o 7 2 15 167.11 152.86 55.83 o 8 2 15 911.80 1258.72 204.09 o 1 3 15 161.08 204.75 62.74 o 2 3 15 1052.96 1040.66 101.87 o 3 3 15 2941.13 3245.94 178.75 o 4 3 15 2187.82 1933.27 138.37 o 5 3 15 2047.80 1965.98 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42.49 o 1 2 20 5.39 2.58 48.50 o 2 2 20 1396.22 1789.45 204.37 o 3 2 20 14.29 15.58 56.14 o 4 2 20 1548.24 1873.47 219.39 o 5 2 20 74.39 57.20 62.39 o 1 3 20 146.18 183.74 86.60 o 2 3 20 452.88 471.63 107.86 o 3 3 20 93.79 80.17 69.51 o 4 3 20 1.89 6.46 50.85 o 5 3 20 24.57 42.13 62.91 o 2 4 20 13911.29 15260.43 591.71 o 3 4 20 35.62 46.23 55.05 o 4 4 20 3339.07 3561.77 294.56 o 2 5 20 480.58 470.60 119.93 o 3 5 20 21.72 15.54 48.98 o 4 5 20 192.00 191.53 90.89 o 3 6 20 35.63 59.42 69.76 o 2 0 21 18.40 24.88 58.19 o 4 0 21 104.89 88.55 76.90 o 1 1 21 233.95 285.85 118.35 o 2 1 21 0.14 16.33 56.05 o 3 1 21 726.06 753.45 146.34 o 4 1 21 4.11 1.96 36.72 o 5 1 21 1362.89 1275.50 126.38 o 1 2 21 402.64 365.84 109.50 o 2 2 21 15.59 19.95 75.48 o 3 2 21 1350.70 1366.51 185.69 o 4 2 21 16.58 6.68 50.86 o 2 3 21 17.52 13.45 53.08 o 3 3 21 409.52 348.56 106.09 o 4 3 21 55.16 33.66 58.28 o 2 4 21 14.84 7.12 55.79 o 3 4 21 3073.45 3257.63 276.55 o 2 5 21 5.17 48.85 66.00 o 3 5 21 79.40 83.04 70.64 o 2 0 22 862.55 707.98 141.02 o 4 0 22 2.64 34.09 63.42 o 1 1 22 7.79 18.99 45.22 o 2 1 22 6661.33 6679.86 389.43 o 3 1 22 10.65 8.60 51.33 o 2 2 22 579.91 573.84 134.54 o 3 2 22 1.66 -11.13 48.02 o 2 3 22 4043.54 3944.71 308.37 o 3 3 22 32.60 37.81 60.72 o 2 4 22 137.76 130.84 72.36 o 2 0 23 1061.05 1180.72 181.40 o 1 1 23 531.46 463.79 116.54 o 2 1 23 1375.44 1441.69 202.42 o 2 2 23 1619.88 1984.21 224.09 o