#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/67/2016714.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_2016714_Fobs loop_ _publ_author_name 'Lutz, Martin' 'Schreurs, Antoine M. M.' _publ_section_title ; Was Bijvoet right? Sodium rubidium (+)-tartrate tetrahydrate revisited ; _journal_coeditor_code GD3231 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m296 _journal_page_last m299 _journal_volume 64 _journal_year 2008 _space_group_IT_number 18 _symmetry_space_group_name_Hall 'P 2 2ab' _symmetry_space_group_name_H-M 'P 21 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.9764 _cell_length_b 14.3836 _cell_length_c 6.2245 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file gd3231Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' m069a' _shelx_refln_list_code 4 _shelx_F_calc_maximum 172.54 _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' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -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 2 0 0 208.52 188.09 5.60 o 4 0 0 13513.23 12942.39 165.90 o 6 0 0 2117.71 2158.49 41.66 o 8 0 0 5466.67 5296.47 87.41 o 10 0 0 1720.70 1645.32 37.28 o 12 0 0 2307.25 2358.13 56.64 o 14 0 0 1754.82 1809.30 106.25 o 1 1 0 0.10 3.96 0.43 o 2 1 0 4394.64 4312.50 30.72 o 3 1 0 32.51 28.53 1.53 o 4 1 0 6676.01 6607.77 56.83 o 5 1 0 10.45 8.04 2.51 o 6 1 0 136.59 129.78 4.73 o 7 1 0 711.79 673.37 13.78 o 8 1 0 729.93 888.12 16.93 o 9 1 0 288.27 291.15 12.32 o 10 1 0 131.65 111.87 8.69 o 11 1 0 389.76 411.07 16.36 o 12 1 0 108.67 119.31 10.96 o 13 1 0 113.99 116.11 12.16 o 14 1 0 17.27 14.44 14.15 o 15 1 0 9.72 29.77 17.95 o 0 2 0 5370.49 5106.52 86.81 o 1 2 0 853.34 825.83 10.67 o 2 2 0 11384.35 11118.32 82.15 o 3 2 0 533.15 533.43 6.32 o 4 2 0 27344.61 26416.03 254.93 o 5 2 0 1895.74 2093.86 21.62 o 6 2 0 604.43 493.94 8.87 o 7 2 0 2062.42 2112.28 26.25 o 8 2 0 17318.32 17401.86 188.59 o 9 2 0 110.49 106.65 6.30 o 10 2 0 2501.38 2615.75 40.71 o 11 2 0 1082.64 1088.87 22.92 o 12 2 0 4226.60 4358.79 58.76 o 13 2 0 4.78 12.07 12.60 o 14 2 0 826.74 893.47 40.15 o 15 2 0 6.57 -4.53 13.72 o 1 3 0 2.09 4.67 0.77 o 2 3 0 242.87 207.58 4.76 o 3 3 0 658.82 576.20 7.52 o 4 3 0 541.80 508.59 9.58 o 5 3 0 908.86 935.06 11.56 o 6 3 0 663.84 668.34 9.52 o 7 3 0 32.71 37.93 3.18 o 8 3 0 21.58 15.76 4.52 o 9 3 0 0.22 11.39 5.30 o 10 3 0 49.59 33.84 8.28 o 11 3 0 303.09 271.21 12.33 o 12 3 0 133.97 91.53 12.49 o 13 3 0 18.41 29.22 12.71 o 14 3 0 66.82 106.79 15.40 o 15 3 0 352.79 370.21 20.43 o 0 4 0 10678.40 9804.64 117.52 o 1 4 0 560.95 528.60 10.63 o 2 4 0 1400.68 1253.37 16.27 o 3 4 0 3357.43 3544.31 40.27 o 4 4 0 29770.75 28789.45 199.32 o 5 4 0 23.74 25.51 2.38 o 6 4 0 7413.39 7528.98 64.06 o 7 4 0 27.97 23.05 3.39 o 8 4 0 6282.77 6304.67 63.64 o 9 4 0 45.08 35.88 7.37 o 10 4 0 4628.56 4516.40 76.37 o 11 4 0 11.95 10.04 9.77 o 12 4 0 1456.81 1455.95 30.32 o 13 4 0 0.10 -11.44 11.44 o 14 4 0 1445.55 1545.12 45.42 o 15 4 0 392.91 384.31 20.74 o 1 5 0 369.16 368.72 6.88 o 2 5 0 2801.71 2756.85 28.37 o 3 5 0 770.86 715.63 11.90 o 4 5 0 138.82 112.65 4.30 o 5 5 0 1653.45 1749.85 19.04 o 6 5 0 263.47 249.33 5.64 o 7 5 0 1932.65 1884.80 20.65 o 8 5 0 206.67 179.13 7.97 o 9 5 0 124.94 135.28 9.12 o 10 5 0 4.54 -2.40 9.22 o 11 5 0 643.66 694.95 22.62 o 12 5 0 5.93 13.49 11.42 o 13 5 0 169.25 145.97 15.51 o 14 5 0 5.15 -14.73 14.95 o 0 6 0 7161.37 6789.67 94.78 o 1 6 0 2076.44 2222.75 27.89 o 2 6 0 8637.00 8667.57 86.55 o 3 6 0 1443.48 1510.88 20.77 o 4 6 0 14281.24 14062.51 133.07 o 5 6 0 400.86 359.74 8.04 o 6 6 0 8061.75 8021.57 78.19 o 7 6 0 95.40 87.41 3.68 o 8 6 0 3942.96 3897.76 42.94 o 9 6 0 82.66 100.96 10.52 o 10 6 0 540.96 534.43 23.16 o 11 6 0 426.06 414.31 17.81 o 12 6 0 3219.65 3430.04 62.57 o 13 6 0 31.22 12.66 15.67 o 14 6 0 1503.87 1536.40 42.76 o 1 7 0 637.10 606.77 9.76 o 2 7 0 72.68 56.28 2.38 o 3 7 0 4.93 3.09 2.84 o 4 7 0 111.29 103.95 5.42 o 5 7 0 226.79 213.63 6.55 o 6 7 0 66.85 70.28 4.90 o 7 7 0 15.35 13.55 6.35 o 8 7 0 156.32 127.87 7.11 o 9 7 0 1762.54 1699.54 28.77 o 10 7 0 378.39 343.95 18.10 o 11 7 0 95.66 74.00 16.56 o 12 7 0 1.63 5.15 14.18 o 13 7 0 35.37 34.96 24.65 o 14 7 0 12.08 -5.25 17.71 o 0 8 0 20254.82 19988.17 244.89 o 1 8 0 133.65 153.26 6.11 o 2 8 0 4168.54 4220.59 42.78 o 3 8 0 307.20 312.12 7.85 o 4 8 0 7010.81 6901.21 72.89 o 5 8 0 590.52 659.44 15.24 o 6 8 0 4720.45 4630.00 52.99 o 7 8 0 150.83 148.91 7.93 o 8 8 0 3475.47 3583.31 46.71 o 9 8 0 5.52 3.37 9.87 o 10 8 0 2806.44 2924.60 47.95 o 11 8 0 203.36 178.85 17.03 o 12 8 0 1458.24 1423.62 35.62 o 13 8 0 5.20 5.57 15.84 o 14 8 0 890.87 828.21 34.29 o 1 9 0 424.22 447.53 8.80 o 2 9 0 827.38 818.26 13.31 o 3 9 0 81.18 84.31 4.51 o 4 9 0 1286.56 1323.09 20.36 o 5 9 0 36.82 22.76 6.25 o 6 9 0 365.16 380.78 10.71 o 7 9 0 326.11 310.31 10.83 o 8 9 0 243.16 217.62 10.70 o 9 9 0 19.78 17.77 10.29 o 10 9 0 751.71 761.35 32.88 o 11 9 0 130.84 113.25 16.13 o 12 9 0 6.15 -2.53 14.97 o 13 9 0 25.38 15.47 17.39 o 0 10 0 11397.05 11456.62 171.82 o 1 10 0 463.30 586.02 23.97 o 2 10 0 4983.07 4994.64 53.33 o 3 10 0 388.29 400.44 9.34 o 4 10 0 5830.99 5843.17 64.13 o 5 10 0 32.99 24.13 5.47 o 6 10 0 484.51 484.29 12.53 o 7 10 0 81.69 79.04 8.10 o 8 10 0 5406.73 5482.77 65.96 o 9 10 0 0.44 -6.72 10.83 o 10 10 0 2014.88 2088.72 38.55 o 11 10 0 3.94 -1.99 13.76 o 12 10 0 1140.39 1139.98 37.66 o 13 10 0 44.57 35.52 22.63 o 1 11 0 744.18 747.59 15.20 o 2 11 0 3.78 3.80 4.93 o 3 11 0 643.20 649.87 17.87 o 4 11 0 514.26 528.15 16.94 o 5 11 0 115.32 99.74 10.27 o 6 11 0 189.03 192.34 14.67 o 7 11 0 9.34 12.38 9.34 o 8 11 0 355.26 359.20 16.52 o 9 11 0 576.56 576.24 27.34 o 10 11 0 160.95 140.32 19.14 o 11 11 0 119.61 74.92 25.14 o 12 11 0 17.15 21.52 30.30 o 0 12 0 5490.07 5528.70 135.50 o 1 12 0 413.96 444.42 18.22 o 2 12 0 1945.13 1953.30 28.67 o 3 12 0 250.45 257.58 11.30 o 4 12 0 4225.64 4413.22 61.95 o 5 12 0 1921.27 1888.49 34.14 o 6 12 0 2687.18 2720.05 46.51 o 7 12 0 263.92 253.50 13.64 o 8 12 0 2557.39 2720.14 47.38 o 9 12 0 16.14 -22.95 22.95 o 10 12 0 2360.74 2504.47 56.78 o 11 12 0 0.92 -16.62 31.51 o 1 13 0 1825.43 1885.43 30.92 o 2 13 0 485.50 490.50 13.72 o 3 13 0 731.29 719.28 21.86 o 4 13 0 3.83 0.14 10.69 o 5 13 0 20.70 14.10 11.14 o 6 13 0 366.75 369.20 16.10 o 7 13 0 103.02 129.23 14.63 o 8 13 0 5.13 6.66 13.30 o 9 13 0 51.58 69.95 29.82 o 10 13 0 26.49 22.39 20.15 o 11 13 0 11.58 38.84 86.95 o 0 14 0 3411.08 3602.45 70.13 o 1 14 0 1150.18 1164.78 30.85 o 2 14 0 2680.52 2791.49 49.79 o 3 14 0 582.48 577.68 21.07 o 4 14 0 2694.18 2724.37 49.27 o 5 14 0 0.23 17.62 12.72 o 6 14 0 2376.68 2418.42 45.08 o 7 14 0 1.40 -9.17 14.94 o 8 14 0 1407.22 1479.75 38.31 o 9 14 0 212.38 213.44 22.84 o 10 14 0 642.58 585.31 33.89 o 1 15 0 1.01 -1.97 11.01 o 2 15 0 3.99 6.85 11.67 o 3 15 0 259.10 227.89 16.25 o 4 15 0 85.03 100.91 14.94 o 5 15 0 165.11 186.93 16.48 o 6 15 0 66.80 42.53 14.54 o 7 15 0 133.97 169.25 21.84 o 8 15 0 1.35 14.04 16.61 o 9 15 0 64.68 56.49 30.59 o 0 16 0 1850.64 1944.96 61.01 o 1 16 0 126.25 128.01 16.65 o 2 16 0 1387.46 1334.92 33.19 o 3 16 0 6.13 -14.61 14.61 o 4 16 0 2348.19 2322.46 45.62 o 5 16 0 107.25 104.24 17.38 o 6 16 0 1680.82 1742.62 39.31 o 7 16 0 11.72 -2.47 24.66 o 8 16 0 584.88 644.32 43.86 o 1 17 0 56.04 39.30 15.00 o 2 17 0 69.07 63.69 17.57 o 3 17 0 112.58 126.55 16.60 o 4 17 0 9.71 10.37 15.51 o 5 17 0 68.49 97.94 19.16 o 6 17 0 17.25 2.74 20.20 o 0 18 0 611.97 650.85 78.46 o 1 18 0 50.01 74.22 29.28 o 2 18 0 1365.29 1353.22 42.72 o 3 18 0 122.11 125.52 28.23 o 4 18 0 1007.99 974.33 37.81 o 0 0 1 418.13 479.73 7.58 o 1 0 1 3148.44 3086.05 24.67 o 2 0 1 13262.61 13106.52 89.51 o 3 0 1 45.88 41.25 2.20 o 4 0 1 22231.27 23046.00 170.53 o 5 0 1 5420.99 5207.84 48.13 o 6 0 1 3928.58 3758.29 36.79 o 7 0 1 5528.75 5586.75 81.39 o 8 0 1 1402.55 1460.48 23.92 o 9 0 1 2259.79 2351.26 33.65 o 10 0 1 659.70 677.78 16.36 o 11 0 1 1387.29 1383.10 24.48 o 12 0 1 1098.08 1086.56 24.94 o 13 0 1 179.35 156.55 18.10 o 14 0 1 1047.86 1049.51 29.66 o 15 0 1 608.65 652.90 45.72 o -15 1 1 66.32 51.70 15.83 o -14 1 1 189.04 215.80 18.01 o -13 1 1 120.79 126.34 15.20 o -12 1 1 802.10 784.14 24.73 o -11 1 1 638.55 617.25 17.12 o -10 1 1 579.83 572.86 15.08 o -9 1 1 39.66 65.53 7.72 o -8 1 1 1141.52 1207.37 19.12 o -7 1 1 1385.74 1447.23 20.72 o -6 1 1 1653.17 1656.79 18.90 o -5 1 1 611.55 613.65 8.88 o -4 1 1 2664.51 2555.70 24.22 o -3 1 1 1718.42 1755.32 17.59 o -2 1 1 1130.87 1101.37 10.60 o -1 1 1 377.83 378.48 4.52 o 0 1 1 121.58 93.56 1.88 o 1 1 1 359.61 354.31 3.99 o 2 1 1 1216.70 1183.65 11.28 o 3 1 1 1383.54 1402.90 15.21 o 4 1 1 2817.41 2739.34 26.64 o 5 1 1 837.93 839.24 10.59 o 6 1 1 1277.16 1258.40 16.14 o 7 1 1 1448.75 1440.18 20.64 o 8 1 1 1551.04 1611.78 22.01 o 9 1 1 16.70 26.59 5.28 o 10 1 1 529.61 514.87 14.73 o 11 1 1 637.89 625.23 23.27 o 12 1 1 777.39 784.44 21.27 o 13 1 1 127.52 156.42 15.65 o 14 1 1 135.82 126.55 23.56 o 15 1 1 50.86 26.76 17.35 o -15 2 1 378.67 340.31 20.24 o -14 2 1 506.46 474.40 23.54 o -13 2 1 328.36 372.65 19.09 o -12 2 1 1355.93 1317.03 29.69 o -11 2 1 1591.32 1582.32 28.42 o -10 2 1 2646.81 2627.93 39.63 o -9 2 1 705.37 679.37 13.89 o -8 2 1 2773.19 2742.24 34.58 o -7 2 1 3557.54 3573.12 44.72 o -6 2 1 11718.24 11940.32 95.75 o -5 2 1 754.37 710.85 9.16 o -4 2 1 4816.60 4739.96 41.00 o -3 2 1 12431.77 12674.54 100.07 o -2 2 1 8406.59 8572.52 63.33 o -1 2 1 3397.75 3385.99 26.94 o 0 2 1 5360.31 5274.16 38.48 o 1 2 1 3353.30 3301.72 26.34 o 2 2 1 6488.90 6601.37 53.65 o 3 2 1 11332.45 11398.78 98.91 o 4 2 1 4218.73 4140.31 42.93 o 5 2 1 850.37 778.72 10.92 o 6 2 1 11408.78 11605.22 101.30 o 7 2 1 3782.95 3802.77 39.41 o 8 2 1 2895.86 2825.23 33.24 o 9 2 1 474.41 426.93 15.02 o 10 2 1 2423.50 2382.18 37.00 o 11 2 1 1441.93 1460.53 29.36 o 12 2 1 1746.82 1840.53 34.90 o 13 2 1 406.33 421.41 19.08 o 14 2 1 536.30 596.72 23.68 o 15 2 1 514.88 509.81 26.42 o -15 3 1 102.32 72.95 16.15 o -14 3 1 324.49 314.74 19.72 o -13 3 1 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1 2715.58 2780.24 45.68 o -9 4 1 1244.40 1262.90 24.22 o -8 4 1 2411.43 2401.94 29.39 o -7 4 1 255.99 229.45 5.15 o -6 4 1 3609.21 3550.45 37.60 o -5 4 1 3759.36 3769.17 38.73 o -4 4 1 1081.38 1028.86 14.25 o -3 4 1 5138.21 5180.37 49.77 o -2 4 1 18636.31 18199.01 136.54 o -1 4 1 6826.24 6760.72 52.98 o 0 4 1 6460.66 6346.12 49.90 o 1 4 1 6567.93 6545.99 53.32 o 2 4 1 19210.37 18904.42 153.46 o 3 4 1 5267.88 5390.06 60.46 o 4 4 1 948.53 916.44 14.56 o 5 4 1 4648.34 4744.54 54.98 o 6 4 1 3958.39 3912.86 41.99 o 7 4 1 425.34 394.16 8.12 o 8 4 1 2576.30 2619.41 33.35 o 9 4 1 1322.07 1327.39 24.21 o 10 4 1 2606.97 2639.56 43.40 o 11 4 1 788.13 816.28 21.87 o 12 4 1 1597.30 1656.23 32.67 o 13 4 1 854.55 878.48 25.36 o 14 4 1 666.99 656.68 42.76 o 15 4 1 604.61 554.14 27.25 o -14 5 1 116.92 116.56 16.87 o -13 5 1 119.70 140.85 14.21 o -12 5 1 61.68 84.57 14.61 o -11 5 1 69.13 59.84 11.92 o -10 5 1 233.54 254.05 19.76 o -9 5 1 174.90 165.38 9.97 o -8 5 1 2390.47 2383.60 29.20 o -7 5 1 20.50 13.79 3.27 o -6 5 1 53.04 42.68 3.74 o -5 5 1 159.26 143.77 4.16 o -4 5 1 1782.16 1722.53 22.81 o -3 5 1 2656.42 2688.63 32.28 o -2 5 1 1193.46 1122.25 12.73 o -1 5 1 6131.30 6486.07 55.10 o 0 5 1 2894.13 2995.14 26.94 o 1 5 1 6585.24 6904.68 57.86 o 2 5 1 1139.14 1070.62 13.92 o 3 5 1 2270.00 2358.85 34.99 o 4 5 1 2132.05 2138.08 32.86 o 5 5 1 86.98 82.26 5.12 o 6 5 1 1.73 1.29 3.38 o 7 5 1 59.49 53.17 5.06 o 8 5 1 2540.16 2532.81 30.52 o 9 5 1 121.53 125.86 9.32 o 10 5 1 167.66 154.29 11.78 o 11 5 1 86.58 87.59 11.33 o 12 5 1 47.94 57.07 12.36 o 13 5 1 160.57 197.23 14.85 o 14 5 1 77.33 64.97 17.17 o -14 6 1 727.57 676.31 26.46 o -13 6 1 937.73 931.88 50.08 o -12 6 1 554.06 570.60 28.28 o -11 6 1 1290.21 1251.36 27.83 o -10 6 1 3148.56 3142.69 49.44 o -9 6 1 917.66 889.72 19.35 o -8 6 1 990.68 967.89 15.64 o -7 6 1 1997.62 1955.00 26.98 o -6 6 1 4251.16 4217.10 45.55 o -5 6 1 3017.05 3037.60 39.20 o -4 6 1 935.33 972.15 16.54 o -3 6 1 3589.96 3575.25 41.19 o -2 6 1 13030.92 13028.79 110.37 o -1 6 1 3753.67 3719.06 36.34 o 0 6 1 13221.49 13756.31 105.85 o 1 6 1 4715.82 4676.36 41.42 o 2 6 1 13372.62 13202.03 111.36 o 3 6 1 2723.36 2725.80 52.66 o 4 6 1 1929.06 2010.64 29.65 o 5 6 1 3059.45 3076.80 39.43 o 6 6 1 3855.66 3829.05 44.37 o 7 6 1 1592.95 1556.52 19.73 o 8 6 1 898.07 899.00 21.07 o 9 6 1 1249.07 1244.94 23.66 o 10 6 1 3445.19 3458.39 52.36 o 11 6 1 1503.97 1521.68 30.99 o 12 6 1 397.07 412.71 20.81 o 13 6 1 890.75 829.78 27.54 o 14 6 1 621.69 668.83 28.13 o -14 7 1 64.09 59.57 29.21 o -13 7 1 9.98 25.44 16.51 o -12 7 1 486.20 499.42 22.54 o -11 7 1 702.13 680.25 26.34 o -10 7 1 1172.98 1152.42 41.56 o -9 7 1 240.12 215.94 10.42 o -8 7 1 364.80 358.60 9.82 o -7 7 1 1960.62 1922.30 26.68 o -6 7 1 1265.06 1282.29 18.36 o -5 7 1 285.82 285.33 7.36 o -4 7 1 1939.14 2001.86 28.36 o -3 7 1 1887.88 1929.68 27.25 o -2 7 1 185.29 188.14 4.69 o -1 7 1 899.34 917.84 11.21 o 0 7 1 1814.56 1799.31 19.99 o 1 7 1 743.15 761.47 10.04 o 2 7 1 380.44 376.84 6.12 o 3 7 1 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