#------------------------------------------------------------------------------ #$Date: 2016-11-30 04:10:25 +0200 (Wed, 30 Nov 2016) $ #$Revision: 188751 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/19/2241965.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_2241965 _cell_angle_alpha 90.000 _cell_angle_beta 113.205 _cell_angle_gamma 90.000 _cell_length_a 7.3274 _cell_length_b 19.4495 _cell_length_c 7.8579 _exptl_crystal_F_000 820.00 _reflns_d_resolution_high 0.5623 _cod_data_source_file wm5342Isup2.hkl _cod_data_source_block I _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 292.52 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0 0 454.74 562.32 30.43 o 2 0 0 13972.49 14827.31 111.92 o 3 0 0 60147.91 58679.50 413.28 o 4 0 0 14204.57 14103.19 88.60 o 5 0 0 129.66 106.66 31.13 o 6 0 0 2942.74 2980.14 83.79 o 7 0 0 318.46 343.03 46.22 o 8 0 0 3497.67 3605.47 150.14 o 9 0 0 1193.28 1219.44 62.50 o 10 0 0 693.66 715.28 142.33 o 11 0 0 1861.43 1956.73 121.82 o 1 1 0 52417.94 59569.98 368.78 o 2 1 0 12130.37 12081.64 67.58 o 3 1 0 7335.53 7136.21 48.23 o 4 1 0 10502.70 10577.85 50.33 o 5 1 0 354.76 376.79 22.30 o 6 1 0 1154.24 1174.35 35.03 o 7 1 0 45.56 65.33 31.19 o 8 1 0 111.34 140.08 33.31 o 9 1 0 1559.47 1471.10 47.74 o 10 1 0 168.50 168.85 57.69 o 11 1 0 744.36 794.06 68.52 o 1 2 0 14937.64 16413.06 54.63 o 2 2 0 50296.39 50501.19 486.77 o 3 2 0 4.61 7.79 19.33 o 4 2 0 3639.74 3630.78 31.32 o 5 2 0 11482.65 11335.60 56.39 o 6 2 0 9541.37 9479.94 67.06 o 7 2 0 11.29 24.28 30.57 o 8 2 0 236.22 230.06 35.38 o 9 2 0 3117.40 3235.07 62.24 o 10 2 0 2555.08 2763.66 100.11 o 11 2 0 34.62 61.41 60.11 o 1 3 0 866.26 984.29 18.27 o 2 3 0 4879.97 5025.85 32.65 o 3 3 0 10316.13 10268.39 51.91 o 4 3 0 9.33 7.89 16.38 o 5 3 0 16876.00 16796.35 116.58 o 6 3 0 2557.40 2585.83 46.66 o 7 3 0 5700.35 5802.23 57.23 o 8 3 0 3777.13 3841.98 54.39 o 9 3 0 47.88 72.96 40.92 o 10 3 0 1452.80 1530.29 69.54 o 11 3 0 134.87 155.11 64.59 o 0 4 0 5485.01 6149.34 63.26 o 1 4 0 30239.81 31683.93 340.82 o 2 4 0 140.14 160.49 15.97 o 3 4 0 513.58 562.89 19.76 o 4 4 0 42812.88 41355.75 196.48 o 5 4 0 2699.41 2719.90 33.68 o 6 4 0 9884.94 9804.63 62.00 o 7 4 0 13184.99 13014.05 80.03 o 8 4 0 4905.62 4899.64 88.13 o 9 4 0 1453.96 1394.48 51.68 o 10 4 0 1572.13 1655.24 71.24 o 11 4 0 1248.81 1179.39 72.50 o 1 5 0 492.38 570.28 18.73 o 2 5 0 2366.96 2395.70 21.15 o 3 5 0 7300.44 7083.00 47.05 o 4 5 0 1054.34 1062.32 22.16 o 5 5 0 7939.57 7937.43 62.74 o 6 5 0 1268.37 1280.22 30.61 o 7 5 0 3430.69 3417.48 47.70 o 8 5 0 5931.81 5889.11 64.08 o 9 5 0 61.97 64.41 44.50 o 10 5 0 1327.54 1339.51 69.91 o 11 5 0 157.89 161.01 64.66 o 0 6 0 632.95 671.23 19.84 o 1 6 0 164.83 235.19 16.65 o 2 6 0 25448.90 25659.19 112.59 o 3 6 0 5284.42 5501.45 34.33 o 4 6 0 327.32 298.66 19.51 o 5 6 0 2968.49 2999.26 33.63 o 6 6 0 4926.73 4847.60 45.87 o 7 6 0 74.66 54.26 33.05 o 8 6 0 327.38 333.63 34.87 o 9 6 0 2293.98 2347.89 65.24 o 10 6 0 729.05 675.60 64.52 o 11 6 0 18.45 56.83 63.01 o 1 7 0 32218.12 32570.81 143.04 o 2 7 0 3659.56 3593.97 27.29 o 3 7 0 349.20 322.35 18.11 o 4 7 0 4982.09 5022.52 36.41 o 5 7 0 495.76 560.38 23.39 o 6 7 0 229.97 200.83 25.84 o 7 7 0 106.89 100.95 30.92 o 8 7 0 384.28 364.92 34.90 o 9 7 0 351.52 365.72 53.27 o 10 7 0 9.78 43.27 57.50 o 11 7 0 362.10 441.08 60.09 o 0 8 0 41721.54 40881.00 424.19 o 1 8 0 1110.89 1159.26 17.19 o 2 8 0 901.57 1000.30 20.46 o 3 8 0 39421.46 38877.37 157.58 o 4 8 0 34.90 60.77 18.28 o 5 8 0 64.46 62.53 22.09 o 6 8 0 8469.36 8449.06 80.25 o 7 8 0 163.58 153.58 29.85 o 8 8 0 816.11 808.75 37.95 o 9 8 0 2913.86 3061.18 76.20 o 10 8 0 76.86 67.65 57.39 o 11 8 0 273.64 345.04 61.46 o 1 9 0 4392.39 4256.30 27.50 o 2 9 0 15525.45 15476.57 59.75 o 3 9 0 4.86 26.30 17.69 o 4 9 0 3336.66 3275.48 34.32 o 5 9 0 2833.32 2891.76 35.39 o 6 9 0 1.04 41.46 25.32 o 7 9 0 620.22 553.07 33.32 o 8 9 0 1527.21 1544.68 45.25 o 9 9 0 238.59 253.90 55.16 o 10 9 0 238.39 269.88 60.17 o 11 9 0 492.60 481.69 61.75 o 0 10 0 3928.93 3925.41 33.89 o 1 10 0 6972.32 7107.24 55.62 o 2 10 0 3728.77 3798.52 27.96 o 3 10 0 4602.35 4672.61 42.51 o 4 10 0 6489.04 6521.99 44.07 o 5 10 0 3450.41 3510.78 38.55 o 6 10 0 247.70 209.89 25.28 o 7 10 0 3497.31 3470.65 52.13 o 8 10 0 1654.24 1619.98 75.48 o 9 10 0 92.40 100.62 53.05 o 10 10 0 334.94 312.79 63.69 o 11 10 0 261.11 256.38 61.54 o 1 11 0 4838.62 4702.37 47.39 o 2 11 0 5715.85 5670.86 31.95 o 3 11 0 22.36 18.93 17.27 o 4 11 0 3866.51 3843.27 37.30 o 5 11 0 627.60 631.03 27.05 o 6 11 0 138.30 110.52 26.26 o 7 11 0 65.49 56.24 29.73 o 8 11 0 59.15 42.81 43.84 o 9 11 0 386.88 341.44 57.02 o 10 11 0 52.43 75.52 54.20 o 11 11 0 231.10 191.79 62.50 o 0 12 0 10626.31 10633.00 94.95 o 1 12 0 7111.35 7036.64 62.17 o 2 12 0 25441.63 24322.88 111.55 o 3 12 0 2423.58 2419.54 31.59 o 4 12 0 1554.72 1588.31 27.59 o 5 12 0 7296.89 7286.71 53.31 o 6 12 0 354.88 323.91 28.71 o 7 12 0 3445.89 3355.68 59.90 o 8 12 0 291.74 271.93 42.34 o 9 12 0 24.67 18.10 55.03 o 10 12 0 2727.85 2766.09 78.49 o 11 12 0 138.27 114.12 60.39 o 1 13 0 12247.75 11642.94 86.84 o 2 13 0 9830.29 9461.89 51.21 o 3 13 0 768.39 736.10 22.81 o 4 13 0 5671.17 5594.81 42.36 o 5 13 0 1002.46 1003.67 30.88 o 6 13 0 139.89 120.73 28.32 o 7 13 0 68.56 80.76 30.02 o 8 13 0 249.93 208.82 40.74 o 9 13 0 623.93 611.10 61.00 o 10 13 0 5.94 13.59 54.83 o 11 13 0 703.70 709.40 140.82 o 0 14 0 29685.42 27523.96 359.24 o 1 14 0 611.70 667.37 20.06 o 2 14 0 1050.60 1029.90 21.72 o 3 14 0 5533.27 5445.06 47.34 o 4 14 0 9044.46 9018.11 54.30 o 5 14 0 506.39 472.30 28.75 o 6 14 0 189.76 158.87 28.78 o 7 14 0 2460.03 2395.95 61.58 o 8 14 0 1916.12 1925.36 63.00 o 9 14 0 79.14 87.30 52.34 o 10 14 0 1.96 26.55 67.33 o 1 15 0 2677.87 2581.18 28.11 o 2 15 0 1600.84 1590.98 25.03 o 3 15 0 2942.07 2942.02 31.76 o 4 15 0 178.52 136.54 23.84 o 5 15 0 5911.20 5925.35 52.95 o 6 15 0 762.78 723.11 33.34 o 7 15 0 929.06 872.51 38.41 o 8 15 0 1806.88 1842.05 60.77 o 9 15 0 56.73 70.24 63.48 o 10 15 0 745.19 712.21 88.12 o 0 16 0 629.34 620.80 31.53 o 1 16 0 8.03 30.63 15.67 o 2 16 0 5960.53 5593.87 103.76 o 3 16 0 7328.95 7139.46 91.61 o 4 16 0 4767.46 4743.47 40.82 o 5 16 0 2314.20 2281.44 36.91 o 6 16 0 13062.13 13027.75 132.02 o 7 16 0 611.64 594.10 37.14 o 8 16 0 187.27 235.18 59.27 o 9 16 0 4771.28 4677.17 117.77 o 10 16 0 267.96 308.82 85.66 o 1 17 0 123.21 100.71 21.66 o 2 17 0 1323.46 1346.16 29.28 o 3 17 0 3702.31 3695.21 43.68 o 4 17 0 60.86 65.22 24.32 o 5 17 0 9904.35 9687.07 72.71 o 6 17 0 1830.93 1764.64 52.76 o 7 17 0 2272.08 1952.57 73.84 o 8 17 0 3987.32 4070.81 115.57 o 9 17 0 255.96 149.53 76.34 o 10 17 0 913.28 888.85 92.49 o 0 18 0 13745.13 13146.28 82.31 o 1 18 0 1992.60 2001.70 34.19 o 2 18 0 98.72 106.62 27.42 o 3 18 0 2618.00 2650.33 42.10 o 4 18 0 10947.84 9723.49 451.56 o 5 18 0 569.37 406.22 47.85 o 6 18 0 686.10 586.22 43.56 o 7 18 0 3076.41 2870.30 83.37 o 8 18 0 2977.46 2867.16 95.75 o 9 18 0 101.03 132.71 78.70 o 10 18 0 73.25 70.16 84.57 o 1 19 0 8589.79 8662.65 77.74 o 2 19 0 736.80 737.68 44.28 o 3 19 0 2398.65 2411.52 58.26 o 4 19 0 1645.56 1623.08 53.89 o 5 19 0 655.49 591.32 51.28 o 6 19 0 248.36 255.63 45.07 o 7 19 0 325.34 291.32 54.10 o 8 19 0 106.03 106.48 70.52 o 9 19 0 307.37 300.89 80.79 o 0 20 0 4736.90 4622.27 206.48 o 1 20 0 5187.42 5488.94 156.73 o 2 20 0 15732.87 15649.18 180.41 o 3 20 0 994.17 1009.19 45.99 o 4 20 0 567.78 550.87 49.88 o 5 20 0 4130.61 4095.61 118.16 o 6 20 0 273.05 208.85 55.71 o 7 20 0 606.81 543.32 75.15 o 8 20 0 38.97 68.10 68.22 o 9 20 0 312.29 293.37 78.38 o 1 21 0 9683.96 9732.52 174.86 o 2 21 0 2827.66 2955.52 73.56 o 3 21 0 2342.41 2422.04 100.59 o 4 21 0 2267.14 2217.27 91.65 o 5 21 0 146.38 120.33 70.29 o 6 21 0 77.19 81.49 81.03 o 7 21 0 0.44 13.33 87.97 o 8 21 0 26.02 8.03 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399.19 440.61 90.00 o 2 31 0 111.54 123.27 78.86 o 3 31 0 76.66 83.31 125.22 o 4 31 0 115.15 102.64 142.79 o 0 32 0 3810.96 4069.73 187.07 o 1 32 0 22.32 77.79 84.37 o 2 32 0 0.10 -29.36 134.25 o 3 32 0 2089.43 2145.54 165.04 o 1 33 0 1454.90 1554.87 107.39 o 2 33 0 524.02 531.12 145.33 o 0 34 0 395.25 490.43 136.03 o 1 34 0 462.54 489.66 99.53 o -12 1 1 5.00 7.60 77.49 o -11 1 1 1200.92 1278.21 72.81 o -10 1 1 1724.08 1706.67 69.22 o -9 1 1 85.92 102.88 37.15 o -8 1 1 1432.58 1427.00 41.75 o -7 1 1 5344.59 5345.44 56.89 o -6 1 1 1.20 10.91 27.81 o -5 1 1 6755.00 6820.24 92.63 o -4 1 1 16632.82 16616.62 64.27 o -3 1 1 1575.27 1648.89 18.73 o -2 1 1 25864.98 26431.52 227.73 o -1 1 1 11418.17 13036.13 60.21 o 0 1 1 156.88 235.62 9.39 o 1 1 1 32638.13 34409.67 335.01 o 2 1 1 26.25 47.05 13.92 o 3 1 1 8376.26 8786.64 49.33 o 4 1 1 15862.71 15841.67 59.11 o 5 1 1 4668.24 4637.09 40.35 o 6 1 1 42.39 48.99 27.62 o 7 1 1 3022.57 2953.94 52.20 o 8 1 1 939.49 941.65 40.11 o 9 1 1 20.30 42.57 49.88 o 10 1 1 1919.16 1948.23 62.57 o 11 1 1 211.16 173.78 56.91 o -12 2 1 0.12 43.29 80.09 o -11 2 1 1268.51 1373.90 71.04 o -10 2 1 2606.56 2725.75 75.09 o -9 2 1 28.88 31.84 35.93 o -8 2 1 4319.60 4304.19 79.61 o -7 2 1 3184.06 3204.57 55.58 o -6 2 1 1217.64 1236.00 33.11 o -5 2 1 2954.38 3055.19 31.09 o -4 2 1 11020.40 10914.49 54.17 o -3 2 1 1831.89 1943.93 23.51 o -2 2 1 3065.90 3447.90 44.33 o -1 2 1 19071.95 20113.69 98.72 o 0 2 1 6536.35 6921.92 33.28 o 1 2 1 965.56 1114.64 20.11 o 2 2 1 23428.38 23395.90 93.25 o 3 2 1 7610.89 7846.38 61.76 o 4 2 1 4775.03 4992.42 36.19 o 5 2 1 13283.36 13257.22 83.32 o 6 2 1 748.27 775.13 32.64 o 7 2 1 1583.40 1594.92 40.44 o 8 2 1 1461.42 1402.92 44.04 o 9 2 1 71.20 63.65 55.15 o 10 2 1 301.53 296.35 50.98 o 11 2 1 211.24 193.17 58.87 o -12 3 1 1651.20 1787.25 92.33 o -11 3 1 18.43 10.07 59.04 o -10 3 1 30.56 43.66 53.99 o -9 3 1 7147.66 7242.87 107.66 o -8 3 1 288.88 285.02 33.68 o -7 3 1 1019.91 996.26 35.56 o -6 3 1 8526.76 8617.66 74.29 o -5 3 1 7188.04 6881.90 53.31 o -4 3 1 1175.13 1177.55 17.49 o -3 3 1 10227.43 10265.79 49.41 o -2 3 1 369.77 380.24 18.09 o -1 3 1 24671.71 26678.78 214.76 o 0 3 1 32121.71 34964.72 171.54 o 1 3 1 1555.47 1748.41 22.67 o 2 3 1 168.30 183.92 15.00 o 3 3 1 46180.20 45253.65 180.14 o 4 3 1 2880.21 2888.32 29.88 o 5 3 1 571.45 558.01 24.50 o 6 3 1 15367.25 15390.85 73.51 o 7 3 1 9.77 32.14 32.08 o 8 3 1 291.44 248.92 36.65 o 9 3 1 2235.89 2376.49 72.14 o 10 3 1 190.67 176.80 50.43 o 11 3 1 620.63 690.07 60.12 o -12 4 1 76.68 80.82 79.57 o -11 4 1 434.25 440.49 61.56 o -10 4 1 287.49 255.96 57.80 o -9 4 1 28.46 38.04 34.82 o -8 4 1 600.32 594.28 38.13 o -7 4 1 21.12 53.98 31.33 o -6 4 1 260.56 233.12 28.06 o -5 4 1 1600.25 1564.16 27.51 o -4 4 1 2806.98 2764.80 22.71 o -3 4 1 613.53 669.24 19.58 o -2 4 1 14435.13 14719.50 62.19 o -1 4 1 1023.48 1147.25 16.86 o 0 4 1 5351.46 5583.36 26.16 o 1 4 1 12512.35 13251.83 74.93 o 2 4 1 7692.93 7840.27 43.71 o 3 4 1 2361.61 2311.27 24.74 o 4 4 1 906.51 961.47 24.10 o 5 4 1 2904.38 2949.26 35.42 o 6 4 1 180.71 186.12 25.49 o 7 4 1 1266.64 1243.26 38.42 o 8 4 1 59.80 55.16 35.84 o 9 4 1 1143.02 1259.00 63.44 o 10 4 1 7.97 14.57 48.77 o 11 4 1 174.95 204.07 57.01 o -12 5 1 358.70 388.87 94.71 o -11 5 1 1031.45 972.26 67.23 o -10 5 1 449.13 419.74 59.75 o -9 5 1 933.71 872.79 41.50 o -8 5 1 2.34 -2.24 36.49 o -7 5 1 5753.38 5858.43 59.16 o -6 5 1 11378.83 11212.80 64.23 o -5 5 1 3974.97 3913.18 34.28 o -4 5 1 7148.80 7037.89 47.89 o -3 5 1 85570.62 85603.49 447.96 o -2 5 1 1962.54 2171.52 26.57 o -1 5 1 2187.46 2541.24 18.15 o 0 5 1 50062.07 51156.84 426.48 o 1 5 1 31039.18 31539.88 153.17 o 2 5 1 1314.38 1409.12 20.79 o 3 5 1 5501.88 5689.56 43.89 o 4 5 1 2901.73 2942.39 29.82 o 5 5 1 7287.61 7331.39 64.59 o 6 5 1 1496.60 1442.77 32.57 o 7 5 1 382.18 325.73 33.42 o 8 5 1 4835.88 4837.88 74.21 o 9 5 1 2416.10 2455.71 73.51 o 10 5 1 573.31 615.82 52.60 o 11 5 1 265.49 311.47 58.54 o -12 6 1 532.50 557.45 95.98 o -11 6 1 160.08 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513.16 97.86 o -7 22 4 1.51 71.10 67.04 o -6 22 4 443.88 369.45 66.06 o -5 22 4 1960.33 1921.59 70.27 o -4 22 4 1763.61 1761.81 60.07 o -3 22 4 6.39 0.83 35.96 o -2 22 4 149.22 91.14 38.84 o -1 22 4 6419.49 6432.48 118.10 o 0 22 4 1086.31 1035.18 47.18 o 1 22 4 152.11 132.89 42.03 o 2 22 4 2286.71 2208.75 60.65 o 3 22 4 3764.96 3528.01 91.92 o 4 22 4 174.17 210.42 68.03 o 5 22 4 196.87 184.26 71.75 o 6 22 4 1629.88 1644.66 91.38 o 7 22 4 219.29 247.70 151.33 o -9 23 4 172.32 134.70 105.04 o -8 23 4 45.64 13.10 96.34 o -7 23 4 220.03 254.91 71.97 o -6 23 4 1046.09 1045.80 74.74 o -5 23 4 112.13 115.25 51.54 o -4 23 4 1552.29 1578.60 57.73 o -3 23 4 280.27 292.38 51.03 o -2 23 4 1341.34 1251.81 48.78 o -1 23 4 334.67 329.02 43.26 o 0 23 4 53.01 44.21 41.66 o 1 23 4 49.08 32.10 42.62 o 2 23 4 61.77 71.84 46.21 o 3 23 4 0.16 33.48 55.79 o 4 23 4 434.50 480.89 72.77 o 5 23 4 121.47 83.30 74.42 o 6 23 4 362.77 441.65 109.44 o -9 24 4 634.05 609.19 105.43 o -8 24 4 135.72 161.27 93.51 o -7 24 4 2671.62 2773.68 96.09 o -6 24 4 1928.23 1833.05 84.12 o -5 24 4 1276.02 1288.68 74.81 o -4 24 4 1901.12 1850.55 65.64 o -3 24 4 4534.78 4634.22 195.60 o -2 24 4 35.06 59.11 40.98 o -1 24 4 749.70 670.28 45.86 o 0 24 4 1488.14 1436.86 53.00 o 1 24 4 368.01 351.95 49.18 o 2 24 4 1255.14 1266.40 64.12 o 3 24 4 123.10 74.72 58.78 o 4 24 4 21.15 31.07 70.73 o 5 24 4 2098.78 2010.67 124.96 o 6 24 4 26.11 81.55 171.89 o -8 25 4 9.68 -2.49 95.02 o -7 25 4 946.28 998.91 80.07 o -6 25 4 935.97 922.62 75.24 o -5 25 4 140.61 133.09 64.36 o -4 25 4 1616.47 1739.42 76.70 o -3 25 4 933.97 905.99 66.65 o -2 25 4 72.17 61.47 41.66 o -1 25 4 956.64 961.16 53.21 o 0 25 4 488.31 460.39 53.98 o 1 25 4 29.46 26.82 50.44 o 2 25 4 310.51 306.02 59.06 o 3 25 4 318.36 389.35 62.23 o 4 25 4 172.28 168.80 94.21 o 5 25 4 89.78 177.17 172.90 o -8 26 4 1324.86 1258.04 135.09 o -7 26 4 133.91 124.86 72.13 o -6 26 4 93.74 120.26 67.29 o -5 26 4 1740.01 1870.59 89.43 o -4 26 4 544.86 590.28 67.64 o -3 26 4 67.98 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