#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011355.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_2011355_Fobs loop_ _publ_author_name 'Okabe, Nobuo' 'Eguchi, Yoko' 'Miura, Junko' 'Akiko, Shimosaki' _publ_section_title ; L-Kynureninium sulfate dihydrate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e416 _journal_page_last e417 _journal_volume 56 _journal_year 2000 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _[local]_cod_data_source_file qa0372Isup2.hkl _[local]_cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_calc _refln_observed_status 0 0 2 9842.80 640.76 10677.98 o 0 0 4 -27.52 25.33 8.31 o 0 1 1 1821.41 117.80 1894.19 o 0 1 2 556.70 42.60 525.94 o 0 1 3 550.54 45.84 526.43 o 0 1 4 171.24 19.76 187.84 o 0 1 5 0.64 29.16 3.67 o 0 2 1 789.32 49.70 698.30 o 0 2 2 3132.92 214.01 3525.42 o 0 2 3 16.82 21.44 8.77 o 0 2 4 129.60 14.81 141.08 o 0 2 5 424.29 47.98 376.96 o 0 3 1 3992.68 264.62 4410.34 o 0 3 2 3703.92 236.64 3783.44 o 0 3 3 1240.23 86.11 1197.39 o 0 3 4 -44.28 25.86 22.02 o 0 3 5 41.12 13.27 38.67 o 0 4 0 4309.38 243.68 3739.52 o 0 4 1 8528.82 504.84 8023.46 o 0 4 2 2156.32 143.74 2253.78 o 0 4 3 301.90 32.05 260.66 o 0 4 4 944.90 79.48 1065.58 o 0 4 5 12.89 35.91 95.39 o 0 5 1 7836.78 490.82 8013.94 o 0 5 2 1448.13 100.96 1540.40 o 0 5 3 830.99 68.14 931.82 o 0 5 4 347.98 37.92 337.62 o 0 5 5 18.56 31.19 24.55 o 0 6 0 7374.14 465.40 7626.75 o 0 6 1 6646.63 387.65 6039.82 o 0 6 2 0.16 18.46 3.63 o 0 6 3 632.00 58.00 705.71 o 0 6 4 236.72 24.51 234.21 o 0 6 5 -21.85 32.93 5.31 o 0 7 1 4115.78 264.02 4254.86 o 0 7 2 955.24 64.47 783.12 o 0 7 3 17.30 20.73 7.59 o 0 7 4 1091.32 88.30 1142.16 o 0 7 5 42.08 29.87 37.92 o 0 8 0 -8.41 18.40 0.78 o 0 8 1 3724.03 221.48 3356.15 o 0 8 2 685.37 59.00 827.83 o 0 8 3 97.70 12.63 84.30 o 0 8 4 589.18 55.53 593.33 o 0 8 5 47.05 35.72 45.57 o 0 9 1 -9.44 23.69 11.87 o 0 9 2 552.54 50.03 629.85 o 0 9 3 1727.87 121.67 1733.07 o 0 9 4 679.28 67.59 766.16 o 0 9 5 273.45 29.78 270.47 o 0 10 0 4389.19 284.01 4551.49 o 0 10 1 92.29 10.77 67.19 o 0 10 2 -25.42 20.57 18.93 o 0 10 3 387.07 42.60 324.73 o 0 10 4 -41.02 27.92 22.16 o 0 10 5 24.52 33.24 31.07 o 0 11 1 578.64 53.22 659.16 o 0 11 2 290.50 26.53 244.66 o 0 11 3 368.96 39.18 312.22 o 0 11 4 -30.39 31.91 13.94 o 0 12 0 3150.19 202.25 3083.62 o 0 12 1 1075.31 89.56 1259.33 o 0 12 2 764.51 69.31 940.84 o 0 12 3 651.18 64.24 696.53 o 0 12 4 383.43 38.67 391.43 o 0 13 1 1147.58 93.81 1210.50 o 0 13 2 618.41 54.90 563.22 o 0 13 3 962.46 78.83 926.18 o 0 13 4 1091.87 89.02 985.31 o 0 14 0 1286.15 94.36 1286.73 o 0 14 1 -182.58 37.48 7.57 o 0 14 2 51.85 12.38 61.61 o 0 14 3 79.40 13.80 75.47 o 0 14 4 65.80 15.08 42.89 o 0 15 1 24.30 10.84 12.29 o 0 15 2 34.29 24.28 2.06 o 0 -15 -1 -12.95 26.88 12.29 o 0 -15 1 20.53 22.16 12.29 o 0 -15 2 5.06 25.91 2.07 o 0 -15 3 -2.58 30.23 4.44 o 0 -1 -4 143.49 19.21 187.84 o 0 -1 -3 467.34 47.42 526.43 o 0 -1 -2 501.05 44.48 525.94 o 0 -1 -1 1691.87 115.40 1894.19 o 0 -1 2 584.02 46.00 525.94 o 0 -1 3 577.61 50.37 526.43 o 0 -1 4 166.40 20.00 187.84 o 0 -1 5 22.69 38.09 3.67 o 0 0 2 10067.27 645.64 10677.98 o 0 0 4 -34.74 32.29 8.31 o 0 1 1 1825.93 118.30 1894.19 o 0 1 2 592.85 46.00 525.94 o 0 1 3 505.82 49.95 526.43 o 0 1 4 230.69 23.59 187.84 o 0 1 5 -33.74 39.99 3.67 o 0 2 1 816.68 51.85 698.30 o 0 2 2 3078.53 213.47 3525.42 o 0 2 3 11.02 19.54 8.77 o 0 2 4 146.49 18.06 141.08 o 0 2 5 337.90 36.83 376.96 o 0 3 1 4006.80 265.33 4410.34 o 0 3 2 3892.59 241.33 3783.44 o 0 3 3 1106.47 86.51 1197.39 o 0 3 4 14.34 32.79 22.02 o 0 3 5 46.72 38.01 38.67 o 0 4 0 4304.64 243.88 3739.52 o 0 4 1 8545.25 505.39 8023.46 o 0 4 2 2106.82 143.88 2253.78 o 0 4 3 266.52 28.73 260.66 o 0 4 4 983.11 82.48 1065.58 o 0 4 5 109.85 19.91 95.39 o 0 5 1 7898.29 492.39 8013.94 o 0 5 2 1365.71 101.14 1540.40 o 0 5 3 950.31 73.47 931.82 o 0 5 4 355.56 36.23 337.62 o 0 5 5 43.66 40.42 24.55 o 0 6 0 7289.27 463.87 7626.75 o 0 6 1 6776.97 390.84 6039.82 o 0 6 2 14.60 25.33 3.63 o 0 6 3 759.93 62.71 705.71 o 0 6 4 261.17 27.87 234.21 o 0 6 5 53.39 36.47 5.31 o 0 7 1 3808.07 259.71 4254.86 o 0 7 2 962.68 67.81 783.12 o 0 7 3 -9.83 28.36 7.59 o 0 7 4 1158.35 94.63 1142.16 o 0 7 5 30.55 42.11 37.92 o 0 8 0 -36.12 24.97 0.78 o 0 8 1 2922.34 210.75 3356.15 o 0 8 2 672.57 61.93 827.83 o 0 8 3 93.90 15.85 84.30 o 0 8 4 645.76 63.82 593.33 o 0 8 5 52.75 45.79 45.57 o 0 9 2 582.35 54.67 629.85 o 0 9 3 1683.27 121.91 1733.07 o 0 9 4 605.00 70.25 766.16 o 0 9 5 305.77 34.95 270.47 o 0 10 0 4551.99 288.05 4551.49 o 0 10 1 26.94 18.47 67.19 o 0 10 2 31.71 12.20 18.93 o 0 10 3 338.51 34.99 324.73 o 0 10 4 9.76 42.39 22.16 o 0 10 5 15.37 49.81 31.07 o 0 11 1 414.88 49.33 659.16 o 0 11 2 323.95 31.12 244.66 o 0 11 3 338.67 35.80 312.22 o 0 11 4 54.26 37.26 13.94 o 0 12 0 3187.02 203.66 3083.62 o 0 12 1 889.05 93.32 1259.33 o 0 12 2 779.98 72.97 940.84 o 0 12 3 688.27 65.69 696.53 o 0 12 4 405.54 44.02 391.43 o 0 13 1 1235.20 95.15 1210.50 o 0 13 2 571.36 59.37 563.22 o 0 13 3 870.17 80.25 926.18 o 0 13 4 1021.56 95.37 985.31 o 0 14 0 1206.91 94.67 1286.73 o 0 14 1 -105.44 38.35 7.57 o 0 14 2 42.99 37.08 61.61 o 0 14 3 58.42 18.20 75.47 o 0 14 4 41.31 45.35 42.89 o 0 15 1 11.79 32.14 12.29 o 0 15 2 -11.37 34.25 2.06 o 0 15 3 -123.61 45.82 4.44 o 0 15 4 329.87 34.20 228.71 o 0 16 0 549.12 60.48 582.37 o 0 16 1 14.69 37.74 36.19 o 0 16 2 5.70 36.74 1.44 o 0 16 3 579.54 67.67 618.12 o 0 17 1 173.33 24.21 185.97 o 0 17 2 266.23 29.39 176.59 o 0 17 3 46.92 19.19 28.10 o 0 18 0 2157.60 159.07 2226.81 o 0 18 1 457.83 49.19 492.78 o 0 18 2 50.01 46.13 66.28 o 0 18 3 191.47 24.41 165.34 o 0 19 1 -40.41 45.75 33.82 o 0 19 2 143.88 23.87 183.18 o 0 20 0 267.52 27.64 248.74 o 0 20 1 157.70 23.06 165.40 o 1 0 1 413.66 31.75 366.99 o 1 0 2 104.34 13.44 103.55 o 1 0 3 65.00 13.94 53.20 o 1 0 4 1017.08 85.61 1062.94 o 1 0 5 153.29 21.66 177.25 o 1 1 1 633.07 49.07 733.22 o 1 1 2 4975.96 314.24 5051.25 o 1 1 3 3073.76 190.82 2837.49 o 1 1 4 645.86 58.75 596.85 o 1 1 5 56.10 41.71 81.43 o 1 2 0 193.50 18.53 211.00 o 1 2 1 3660.58 238.05 3914.33 o 1 2 2 2953.08 184.24 2838.02 o 1 2 3 1051.14 86.63 1266.16 o 1 2 4 91.03 17.45 124.80 o 1 2 5 151.26 21.65 131.26 o 1 3 0 1627.62 102.69 1611.25 o 1 3 1 7412.01 457.09 7415.11 o 1 3 2 937.97 65.98 862.09 o 1 3 3 899.17 74.85 999.07 o 1 3 4 950.66 80.22 962.64 o 1 3 5 25.39 41.62 53.81 o 1 4 0 240.71 23.20 143.77 o 1 4 1 1573.48 101.84 1538.97 o 1 4 2 6.35 23.66 7.94 o 1 4 3 28.52 27.51 13.92 o 1 4 4 22.20 30.32 23.14 o 1 4 5 196.18 22.86 181.93 o 1 5 0 966.62 60.28 783.09 o 1 5 1 5785.19 364.89 5923.50 o 1 5 2 161.02 17.26 154.50 o 1 5 3 690.72 63.53 802.13 o 1 5 4 344.44 35.96 338.34 o 1 5 5 1049.82 94.54 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308.06 33.59 293.45 o 2 12 0 695.77 54.67 472.70 o 2 12 1 410.50 47.31 411.39 o 2 12 2 418.88 39.87 452.30 o 2 12 3 486.16 46.28 514.29 o 2 12 4 531.88 54.72 608.10 o 2 13 0 2069.47 144.40 2104.02 o 2 13 1 670.90 63.23 695.50 o 2 13 2 659.49 62.45 573.72 o 2 13 3 726.16 75.98 791.16 o 2 13 4 192.21 24.09 164.86 o 2 14 0 118.58 16.47 92.48 o 2 14 1 1400.54 99.19 1211.83 o 2 14 2 83.69 17.42 83.72 o 2 14 3 296.33 32.71 318.29 o 2 14 4 -29.32 46.92 11.72 o 2 15 0 468.79 53.98 507.55 o 2 15 1 584.64 59.76 556.47 o 2 15 2 266.01 30.25 297.06 o 2 15 3 197.53 23.82 216.61 o 2 16 0 128.44 19.40 135.18 o 2 16 1 3.83 36.87 16.72 o 2 16 2 264.94 31.09 274.01 o 2 16 3 6.96 47.42 129.06 o 2 17 0 526.47 58.00 450.70 o 2 17 1 202.24 21.99 172.04 o 2 17 2 178.87 25.15 233.00 o 2 17 3 21.91 42.86 5.23 o 2 18 0 -28.87 37.35 1.80 o 2 18 1 476.14 46.99 433.16 o 2 18 2 265.33 28.60 219.73 o 2 19 0 12.79 40.34 0.01 o 2 19 1 43.73 44.58 74.19 o 2 19 2 157.19 22.81 143.76 o 2 20 0 -92.55 46.85 7.57 o 2 20 1 39.06 19.77 14.67 o 3 0 1 3435.02 205.03 3132.35 o 3 0 2 26.42 11.68 1.76 o 3 0 3 67.44 13.87 47.68 o 3 0 4 629.14 62.87 634.75 o 3 0 5 3.64 40.76 4.89 o 3 1 0 5073.98 324.28 5296.27 o 3 1 1 133.60 14.32 78.10 o 3 1 2 892.98 63.79 791.97 o 3 1 3 2294.97 155.60 2321.02 o 3 1 4 122.80 17.88 111.90 o 3 1 5 280.86 29.99 274.00 o 3 2 0 1118.90 71.43 976.66 o 3 2 1 990.85 75.01 1103.15 o 3 2 2 769.08 61.20 761.33 o 3 2 3 998.90 77.18 937.32 o 3 2 4 413.43 39.44 381.46 o 3 2 5 392.81 48.12 519.64 o 3 3 0 972.29 67.48 935.88 o 3 3 1 3110.78 196.72 3089.56 o 3 3 2 698.19 56.05 666.34 o 3 3 3 1274.19 89.56 1138.15 o 3 3 4 1275.51 100.95 1282.70 o 3 3 5 179.36 23.88 186.46 o 3 4 0 1069.92 71.23 958.54 o 3 4 1 1580.25 103.42 1503.34 o 3 4 2 3168.56 177.90 2470.23 o 3 4 3 519.06 56.25 641.72 o 3 4 4 214.67 25.31 253.52 o 3 4 5 119.74 20.67 99.81 o 3 5 0 419.55 39.43 416.67 o 3 5 1 1220.80 90.48 1369.85 o 3 5 2 1068.60 82.74 1158.24 o 3 5 3 425.29 46.15 383.13 o 3 5 4 204.33 22.16 211.87 o 3 5 5 95.87 21.09 105.86 o 3 6 0 -8.28 23.91 6.43 o 3 6 1 1653.53 106.77 1507.71 o 3 6 2 256.44 26.40 305.07 o 3 6 3 241.84 25.24 231.20 o 3 6 4 539.33 58.89 564.38 o 3 6 5 53.30 20.51 59.52 o 3 7 0 793.19 60.02 724.02 o 3 7 1 994.59 68.35 799.87 o 3 7 2 105.98 14.60 85.27 o 3 7 3 280.80 29.14 326.58 o 3 7 4 96.77 19.18 76.43 o 3 7 5 225.05 27.96 272.49 o 3 8 0 931.27 68.94 866.73 o 3 8 1 425.74 43.98 369.56 o 3 8 2 1252.92 85.58 1089.15 o 3 8 3 393.39 40.05 440.23 o 3 8 4 1326.23 102.65 1250.68 o 3 8 5 43.92 45.58 57.59 o 3 9 0 2438.24 161.60 2465.93 o 3 9 1 71.73 13.46 62.27 o 3 9 2 151.39 16.97 129.07 o 3 9 3 95.83 16.72 80.07 o 3 9 4 399.61 45.86 405.31 o 3 10 0 1837.49 125.48 1831.99 o 3 10 1 62.10 13.23 30.81 o 3 10 2 805.14 66.85 786.80 o 3 10 3 156.54 19.59 144.79 o 3 10 4 754.78 76.63 728.86 o 3 11 0 156.03 17.33 165.81 o 3 11 1 746.69 61.45 654.30 o 3 11 2 487.00 46.11 295.47 o 3 11 3 303.87 30.57 276.07 o 3 11 4 192.60 25.30 238.19 o 3 12 0 110.01 15.58 80.83 o 3 12 1 445.27 50.05 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438.13 o 5 2 2 230.92 23.58 210.56 o 5 2 3 703.44 64.39 657.25 o 5 2 4 75.56 17.50 35.60 o 5 2 5 281.93 32.99 341.42 o 5 3 0 254.54 25.34 181.77 o 5 3 1 1480.33 99.60 1354.35 o 5 3 2 1447.10 103.99 1432.61 o 5 3 3 362.55 36.11 356.13 o 5 3 4 2105.24 155.17 2200.84 o 5 4 0 4.19 29.26 31.39 o 5 4 1 1344.41 98.00 1383.42 o 5 4 2 1656.72 117.39 1640.80 o 5 4 3 1275.93 98.01 1255.27 o 5 4 4 375.08 40.12 347.56 o 5 5 0 30.61 12.87 41.32 o 5 5 1 93.71 14.88 125.92 o 5 5 2 21.24 30.70 35.92 o 5 5 3 55.39 16.04 31.71 o 5 5 4 53.14 38.49 33.38 o 5 6 0 847.94 75.45 1072.60 o 5 6 1 898.53 72.56 927.02 o 5 6 2 68.15 15.14 89.59 o 5 6 3 132.60 19.87 184.67 o 5 6 4 192.34 24.65 203.19 o 5 7 0 21.62 26.72 24.20 o 5 7 1 126.74 16.43 98.80 o 5 7 2 105.89 15.53 79.48 o 5 7 3 -23.88 35.80 1.07 o 5 7 4 476.14 46.93 446.84 o 5 8 0 10.79 27.84 0.79 o 5 8 1 193.73 19.40 160.38 o 5 8 2 64.61 14.62 69.87 o 5 8 3 -11.83 37.12 4.35 o 5 8 4 353.72 37.08 356.66 o 5 9 0 30.16 29.34 8.92 o 5 9 1 194.24 21.03 179.98 o 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