#------------------------------------------------------------------------------ #$Date: 2018-01-20 07:56:19 +0200 (Sat, 20 Jan 2018) $ #$Revision: 205430 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/23/2242329.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_2242329 _cell_angle_alpha 90.000 _cell_angle_beta 110.933 _cell_angle_gamma 90.000 _cell_length_a 9.7750 _cell_length_b 7.2776 _cell_length_c 10.6983 _exptl_crystal_F_000 392.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file dx2004Isup2.hkl _cod_data_source_block I _shelx_title ' User-defined' _shelx_refln_list_code 4 _shelx_f_calc_maximum 146.57 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 20.32 23.10 1.37 o 4 0 0 354.64 385.80 33.10 o 6 0 0 7168.09 6553.58 449.32 o 8 0 0 226.56 260.70 40.46 o 10 0 0 200.34 287.92 54.03 o 1 1 0 6928.57 5925.77 148.35 o 2 1 0 19412.66 12513.01 387.67 o 3 1 0 429.96 405.67 21.40 o 4 1 0 1572.38 1614.59 102.23 o 5 1 0 1831.85 1766.50 121.89 o 6 1 0 28.32 32.70 14.49 o 7 1 0 1406.40 1542.62 141.12 o 8 1 0 1097.54 1154.77 131.63 o 9 1 0 323.62 363.65 55.47 o 10 1 0 168.47 160.48 56.67 o 11 1 0 137.80 189.74 50.89 o 0 2 0 3683.71 4063.12 47.76 o 1 2 0 16972.33 12321.66 330.07 o 2 2 0 2061.50 2217.63 66.55 o 3 2 0 3031.61 3188.06 103.13 o 4 2 0 343.74 370.70 27.29 o 5 2 0 2663.94 2478.55 132.94 o 6 2 0 633.80 586.61 50.95 o 7 2 0 3388.41 3462.90 286.37 o 8 2 0 105.56 66.78 22.39 o 9 2 0 477.68 462.77 79.64 o 10 2 0 102.68 160.93 37.02 o 11 2 0 141.46 208.16 50.46 o 1 3 0 3701.66 3767.19 105.56 o 2 3 0 1960.96 1784.02 59.17 o 3 3 0 119.86 134.67 17.85 o 4 3 0 976.54 939.65 50.15 o 5 3 0 2069.17 1936.08 111.88 o 6 3 0 61.86 59.12 11.10 o 7 3 0 543.91 596.56 73.59 o 8 3 0 1420.48 1270.26 143.87 o 9 3 0 16.52 39.26 20.60 o 10 3 0 1.76 44.93 27.01 o 0 4 0 5664.38 5715.52 94.23 o 1 4 0 295.32 285.52 24.30 o 2 4 0 13.93 7.06 4.10 o 3 4 0 962.35 944.49 55.60 o 4 4 0 1612.15 1546.28 75.21 o 5 4 0 362.17 355.30 33.50 o 6 4 0 3811.02 3483.38 264.51 o 7 4 0 243.07 206.68 40.15 o 8 4 0 2.01 7.40 19.02 o 9 4 0 276.05 367.70 62.64 o 10 4 0 129.11 146.39 37.45 o 1 5 0 1028.00 1090.13 70.76 o 2 5 0 1669.87 1665.36 92.11 o 3 5 0 34.51 34.91 9.53 o 4 5 0 995.39 1086.53 72.14 o 5 5 0 597.80 571.87 47.25 o 6 5 0 462.42 380.35 54.96 o 7 5 0 246.45 192.11 42.28 o 8 5 0 252.44 197.96 41.20 o 9 5 0 111.30 103.08 48.28 o 0 6 0 164.79 140.96 28.14 o 1 6 0 387.49 420.81 35.08 o 2 6 0 121.59 131.04 25.61 o 3 6 0 1892.50 1976.46 121.26 o 4 6 0 952.08 939.24 68.99 o 5 6 0 34.42 60.79 19.62 o 6 6 0 20.19 23.44 19.11 o 7 6 0 303.12 300.25 46.99 o 8 6 0 132.16 88.13 33.29 o 1 7 0 528.82 429.66 55.01 o 2 7 0 159.02 153.88 28.82 o 3 7 0 3.32 -3.59 14.48 o 4 7 0 204.10 197.28 35.82 o 5 7 0 663.95 702.82 79.12 o 6 7 0 0.63 -10.20 13.87 o 7 7 0 14.48 26.88 20.80 o 0 8 0 264.38 272.75 37.12 o 1 8 0 0.15 11.34 9.27 o 2 8 0 536.99 627.79 79.69 o 3 8 0 142.70 132.10 30.70 o 4 8 0 190.10 220.57 45.05 o 5 8 0 29.13 39.03 23.13 o 1 9 0 12.39 19.52 20.73 o -11 0 1 1031.69 1348.98 150.56 o -9 0 1 636.08 716.19 103.55 o -7 0 1 222.53 206.42 30.58 o -5 0 1 20236.89 17407.96 1106.22 o -3 0 1 2275.39 2257.37 96.99 o 1 0 1 11269.80 8976.31 200.84 o 3 0 1 116.35 179.89 15.32 o 5 0 1 1001.24 1005.06 66.42 o 7 0 1 5734.15 4939.77 392.91 o 9 0 1 30.77 42.74 30.64 o 11 0 1 53.37 67.55 40.71 o -11 1 1 234.14 276.61 57.27 o -10 1 1 398.99 472.63 70.75 o -9 1 1 140.55 240.48 47.45 o -8 1 1 352.58 383.31 48.31 o -7 1 1 2669.83 2848.79 183.93 o -6 1 1 865.34 1070.07 88.03 o -5 1 1 569.08 613.04 18.67 o -4 1 1 5068.69 4918.27 236.95 o -3 1 1 9581.51 8278.89 266.13 o -2 1 1 12.43 22.55 2.56 o -1 1 1 2305.77 2306.56 50.20 o 0 1 1 935.00 979.44 9.57 o 1 1 1 3782.80 3690.35 68.74 o 2 1 1 14325.24 11048.33 365.10 o 3 1 1 2737.03 2663.35 108.77 o 4 1 1 688.01 764.42 23.72 o 5 1 1 830.79 771.96 63.94 o 6 1 1 747.19 740.53 69.01 o 7 1 1 93.56 74.49 26.35 o 8 1 1 1339.80 1560.97 136.07 o 9 1 1 1389.13 1698.22 149.36 o 10 1 1 384.48 381.19 80.07 o -11 2 1 44.41 35.35 27.47 o -10 2 1 36.38 49.03 35.19 o -9 2 1 209.00 281.03 42.56 o -8 2 1 797.30 873.70 100.03 o -7 2 1 199.35 181.02 37.03 o -6 2 1 4986.54 4681.13 111.89 o -5 2 1 29.13 58.41 8.49 o -4 2 1 1728.68 1818.42 76.54 o -3 2 1 1481.35 1627.62 55.13 o -2 2 1 4164.53 4120.76 101.80 o -1 2 1 191.75 207.09 6.81 o 0 2 1 15271.26 11945.82 379.74 o 1 2 1 5020.32 4823.70 134.96 o 2 2 1 4087.90 3989.95 129.63 o 3 2 1 187.97 191.57 16.55 o 4 2 1 5566.46 5342.11 256.78 o 5 2 1 475.07 540.82 23.51 o 6 2 1 1154.76 1263.30 48.58 o 7 2 1 2.90 -8.65 13.71 o 8 2 1 1834.53 1693.10 175.71 o 9 2 1 21.76 54.02 34.92 o 10 2 1 250.58 262.21 55.52 o -11 3 1 8.80 12.86 27.13 o -10 3 1 658.88 661.37 113.72 o -9 3 1 120.70 100.29 40.71 o -8 3 1 158.10 173.87 41.09 o -7 3 1 979.35 1033.45 90.40 o -6 3 1 491.20 512.63 45.77 o -5 3 1 156.72 148.17 24.28 o -4 3 1 3176.49 3360.32 199.34 o -3 3 1 1174.95 1206.70 45.21 o -2 3 1 297.31 277.59 12.66 o -1 3 1 1964.27 2084.86 58.34 o 0 3 1 1318.23 1356.70 55.43 o 1 3 1 137.22 156.95 7.71 o 2 3 1 7263.89 6879.75 247.23 o 3 3 1 7276.80 6967.39 318.05 o 4 3 1 1.48 20.63 6.52 o 5 3 1 349.56 348.93 41.02 o 6 3 1 2170.96 1925.68 128.82 o 7 3 1 354.01 373.04 56.61 o 8 3 1 292.63 303.01 45.07 o 9 3 1 758.63 672.51 105.03 o 10 3 1 26.75 49.57 24.79 o -10 4 1 247.35 223.82 62.77 o -9 4 1 624.41 620.84 47.73 o -8 4 1 408.96 382.03 33.16 o -7 4 1 3.57 2.43 10.91 o -6 4 1 322.40 228.05 31.88 o -5 4 1 2377.71 2310.52 124.56 o -4 4 1 832.97 891.39 47.46 o -3 4 1 754.02 664.16 32.66 o -2 4 1 916.03 973.55 37.60 o -1 4 1 695.67 696.99 30.95 o 0 4 1 160.51 153.51 17.08 o 1 4 1 9991.25 9340.06 388.02 o 2 4 1 1117.46 1133.72 46.68 o 3 4 1 1159.77 1234.99 62.06 o 4 4 1 1389.78 1628.82 82.56 o 5 4 1 470.09 468.37 50.72 o 6 4 1 196.68 213.84 36.38 o 7 4 1 1319.00 1086.62 97.46 o 8 4 1 26.13 0.79 21.66 o 9 4 1 6.47 -0.55 16.30 o -9 5 1 257.37 247.87 53.63 o -8 5 1 52.40 38.90 20.50 o -7 5 1 577.61 600.85 50.55 o -6 5 1 228.97 159.71 34.81 o -5 5 1 122.06 110.03 22.13 o -4 5 1 1025.93 998.76 61.56 o -3 5 1 703.71 685.30 41.52 o -2 5 1 4.37 5.09 6.06 o -1 5 1 1372.71 1446.64 66.13 o 0 5 1 754.33 805.91 58.80 o 1 5 1 0.36 3.86 8.80 o 2 5 1 791.56 887.86 61.01 o 3 5 1 1744.92 1924.71 111.07 o 4 5 1 220.26 242.11 28.42 o 5 5 1 1562.86 1428.80 111.97 o 6 5 1 49.13 78.57 15.89 o 7 5 1 25.65 34.14 24.09 o 8 5 1 349.59 345.60 35.19 o 9 5 1 29.61 -20.22 20.22 o -8 6 1 649.88 480.30 71.52 o -7 6 1 243.12 217.81 41.19 o -6 6 1 256.71 271.22 29.29 o -5 6 1 279.15 325.79 42.44 o -4 6 1 2.87 -8.62 12.96 o -3 6 1 228.54 228.54 30.98 o -2 6 1 2339.82 2216.96 134.77 o -1 6 1 596.43 610.32 59.76 o 0 6 1 249.45 270.66 38.58 o 1 6 1 15.12 33.86 12.33 o 2 6 1 215.18 224.69 28.67 o 3 6 1 877.78 889.25 58.52 o 4 6 1 1433.69 1592.86 112.40 o 5 6 1 175.25 189.33 29.21 o 6 6 1 34.32 63.06 19.02 o 7 6 1 66.76 70.45 20.12 o 8 6 1 105.15 99.88 31.92 o -7 7 1 38.24 67.29 22.51 o -6 7 1 71.70 96.43 23.85 o -5 7 1 68.70 85.20 27.22 o -4 7 1 468.33 485.28 50.10 o -3 7 1 276.90 345.71 49.43 o -2 7 1 38.42 50.13 22.48 o -1 7 1 328.52 382.00 35.50 o 0 7 1 407.90 447.34 38.69 o 1 7 1 1.66 26.58 10.61 o 2 7 1 375.76 429.22 53.42 o 3 7 1 59.91 82.21 23.28 o 4 7 1 21.58 16.16 13.11 o 5 7 1 9.10 10.94 13.22 o 6 7 1 450.63 466.70 58.84 o -5 8 1 55.49 75.45 29.45 o -4 8 1 57.27 77.62 23.87 o -3 8 1 921.35 1055.65 114.92 o -2 8 1 73.38 88.14 25.55 o -1 8 1 274.70 262.87 35.19 o 0 8 1 1.33 19.32 17.63 o 1 8 1 17.68 27.74 18.67 o 2 8 1 61.64 74.05 19.74 o 3 8 1 187.48 177.98 29.92 o 4 8 1 175.27 232.46 40.87 o 5 8 1 355.14 279.28 62.69 o -1 9 1 167.07 212.25 34.43 o 0 9 1 121.34 123.53 39.47 o 1 9 1 11.04 -16.99 20.20 o -10 0 2 1310.14 1597.68 146.96 o -8 0 2 418.55 450.79 49.62 o -6 0 2 308.88 351.35 28.13 o -4 0 2 9379.76 7819.42 298.57 o -2 0 2 1101.16 1100.56 20.99 o 0 0 2 115.47 110.24 6.28 o 2 0 2 16203.00 13113.43 460.27 o 4 0 2 1108.22 1417.84 79.90 o 6 0 2 326.27 274.54 44.06 o 8 0 2 2234.22 2641.98 210.30 o 10 0 2 79.11 61.45 37.27 o -11 1 2 89.39 63.82 50.62 o -10 1 2 85.15 138.43 50.58 o -9 1 2 563.59 668.29 93.71 o -8 1 2 277.85 333.69 58.38 o -7 1 2 497.43 545.06 41.33 o -6 1 2 1983.28 2117.65 85.79 o -5 1 2 989.12 1121.57 79.84 o -4 1 2 350.68 393.92 25.05 o -3 1 2 7770.25 7586.12 194.50 o -2 1 2 357.95 365.21 9.12 o -1 1 2 30.88 30.96 2.38 o 0 1 2 2263.46 2377.30 39.55 o 1 1 2 1815.68 2044.40 47.08 o 2 1 2 6.59 7.79 4.27 o 3 1 2 4235.40 4544.96 210.00 o 4 1 2 4324.39 4313.55 222.96 o 5 1 2 376.76 367.25 36.77 o 6 1 2 1442.11 1299.89 110.45 o 7 1 2 147.19 117.53 33.49 o 8 1 2 203.22 243.92 45.40 o 9 1 2 864.43 692.58 99.54 o 10 1 2 375.30 389.40 81.46 o -11 2 2 810.38 877.28 152.80 o -10 2 2 211.19 192.44 56.53 o -9 2 2 61.01 90.73 22.06 o -8 2 2 171.84 229.67 27.76 o -7 2 2 903.14 863.09 37.52 o -6 2 2 386.65 420.75 52.03 o -5 2 2 8223.28 7835.83 412.58 o -4 2 2 1227.81 1507.85 87.00 o -3 2 2 1994.26 1990.07 64.86 o -2 2 2 202.28 192.94 7.87 o -1 2 2 9042.36 8113.04 171.65 o 0 2 2 476.83 463.92 20.37 o 1 2 2 3207.34 2945.76 95.17 o 2 2 2 8.54 16.50 3.81 o 3 2 2 2406.46 2481.88 56.68 o 4 2 2 267.62 256.27 26.10 o 5 2 2 2095.70 2298.47 81.43 o 6 2 2 22.63 50.84 20.46 o 7 2 2 590.75 482.97 61.39 o 8 2 2 0.02 13.96 15.17 o 9 2 2 429.96 477.62 86.57 o 10 2 2 43.93 31.37 36.09 o -11 3 2 21.61 0.18 28.45 o -10 3 2 60.10 55.89 36.90 o -9 3 2 351.89 401.74 45.53 o -8 3 2 116.24 126.68 23.71 o -7 3 2 668.67 723.73 45.55 o -6 3 2 1263.87 1234.46 44.47 o -5 3 2 1073.74 1111.98 80.18 o -4 3 2 723.84 726.03 31.53 o -3 3 2 4029.24 4196.27 198.17 o -2 3 2 5697.39 5685.34 167.91 o -1 3 2 184.90 196.64 10.46 o 0 3 2 1774.04 1695.55 71.86 o 1 3 2 3489.85 3620.79 117.05 o 2 3 2 1331.97 1487.33 55.35 o 3 3 2 615.31 665.30 25.88 o 4 3 2 1471.03 1446.27 89.86 o 5 3 2 57.86 74.89 19.98 o 6 3 2 7.66 -0.23 13.41 o 7 3 2 749.65 673.42 87.60 o 8 3 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1648.01 91.60 o 4 5 2 55.47 90.78 16.84 o 5 5 2 150.18 182.08 23.93 o 6 5 2 816.68 818.72 78.41 o 7 5 2 80.53 72.00 29.92 o 8 5 2 305.71 285.78 81.09 o -9 6 2 24.28 16.65 19.56 o -8 6 2 231.37 183.73 37.44 o -7 6 2 706.43 680.26 68.64 o -6 6 2 69.61 80.55 19.68 o -5 6 2 213.40 220.36 23.58 o -4 6 2 110.40 114.66 22.49 o -3 6 2 1.80 5.02 8.14 o -2 6 2 656.56 752.01 70.39 o -1 6 2 2169.43 2252.23 139.32 o 0 6 2 279.98 257.57 13.24 o 1 6 2 193.09 174.24 19.31 o 2 6 2 617.65 669.23 59.28 o 3 6 2 43.87 59.29 10.75 o 4 6 2 313.89 247.95 31.64 o 5 6 2 1030.46 1086.29 107.62 o 6 6 2 18.37 34.29 20.28 o 7 6 2 16.58 14.53 27.61 o -7 7 2 136.17 101.49 29.65 o -6 7 2 133.14 120.23 28.03 o -5 7 2 216.62 190.88 29.29 o -4 7 2 11.46 79.66 19.17 o -3 7 2 173.71 175.85 25.06 o -2 7 2 80.38 105.22 19.21 o -1 7 2 178.87 177.45 31.93 o 0 7 2 232.16 200.36 41.00 o 1 7 2 778.32 850.08 78.66 o 2 7 2 47.46 41.71 20.89 o 3 7 2 10.69 19.59 18.53 o 4 7 2 646.05 576.42 56.33 o 5 7 2 228.59 222.78 44.16 o 6 7 2 100.11 69.93 27.05 o -5 8 2 4.89 1.30 11.73 o -4 8 2 9.35 18.47 19.17 o -3 8 2 50.64 84.06 31.01 o -2 8 2 514.41 509.39 88.76 o -1 8 2 118.50 125.07 24.39 o 0 8 2 401.34 452.90 75.67 o 1 8 2 73.00 57.29 19.45 o 2 8 2 202.64 217.22 39.33 o 3 8 2 107.15 89.34 33.07 o 4 8 2 182.98 177.17 40.82 o -11 0 3 112.18 125.32 51.70 o -9 0 3 4344.36 4970.58 327.71 o -7 0 3 189.23 201.94 17.93 o -5 0 3 2221.90 2519.03 136.85 o -3 0 3 21483.37 15986.61 384.60 o -1 0 3 2221.14 2413.26 72.00 o 1 0 3 450.27 471.71 17.45 o 3 0 3 11099.13 10679.74 289.04 o 5 0 3 104.79 121.17 21.93 o 7 0 3 144.88 99.23 34.89 o 9 0 3 331.59 273.76 63.07 o -12 1 3 82.90 66.54 32.32 o -11 1 3 394.14 504.51 109.20 o -10 1 3 104.51 142.53 46.94 o -9 1 3 60.13 91.29 35.14 o -8 1 3 1730.17 1959.23 174.09 o -7 1 3 537.55 553.24 71.58 o -6 1 3 5.52 10.79 6.74 o -5 1 3 1956.37 2197.29 98.43 o -4 1 3 331.06 318.67 20.80 o -3 1 3 3097.48 3280.26 71.48 o -2 1 3 7122.57 6771.83 195.11 o -1 1 3 7449.36 7481.88 102.37 o 0 1 3 266.31 277.48 9.76 o 1 1 3 6146.92 5960.14 182.40 o 2 1 3 589.87 639.52 16.75 o 3 1 3 227.28 270.47 23.69 o 4 1 3 3345.86 3307.83 85.73 o 5 1 3 1187.60 1171.37 34.69 o 6 1 3 484.90 549.33 58.35 o 7 1 3 23.59 18.06 21.46 o 8 1 3 22.96 41.87 23.31 o 9 1 3 12.14 3.19 19.42 o 10 1 3 385.26 473.65 79.14 o -11 2 3 281.17 264.17 75.62 o -10 2 3 2019.42 1860.71 154.63 o -9 2 3 25.78 50.30 27.34 o -8 2 3 853.96 956.08 67.35 o -7 2 3 138.01 130.41 19.51 o -6 2 3 865.21 801.21 43.56 o -5 2 3 1.11 11.21 9.94 o -4 2 3 5801.53 5731.17 173.82 o -3 2 3 80.50 67.31 7.40 o -2 2 3 3483.24 3506.52 82.28 o -1 2 3 845.94 961.10 20.96 o 0 2 3 2830.28 2863.83 78.20 o 1 2 3 593.04 665.66 30.84 o 2 2 3 3397.86 3860.62 108.89 o 3 2 3 29.43 40.18 9.05 o 4 2 3 2017.34 1895.76 123.68 o 5 2 3 49.19 99.32 19.82 o 6 2 3 891.59 795.87 69.39 o 7 2 3 14.11 0.41 14.77 o 8 2 3 154.69 101.57 34.44 o 9 2 3 32.94 21.43 24.47 o -11 3 3 166.66 172.70 41.98 o -10 3 3 235.20 211.70 37.85 o -9 3 3 487.34 506.70 49.62 o -8 3 3 744.16 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