#------------------------------------------------------------------------------ #$Date: 2020-08-29 08:05:40 +0300 (Sat, 29 Aug 2020) $ #$Revision: 255740 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/35/2243556.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_2243556 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.0614 _cell_length_b 11.0738 _cell_length_c 17.6541 _exptl_crystal_F_000 692.00 _reflns_d_resolution_high 0.6870 _cod_data_source_file is5551Isup3.hkl _cod_data_source_block I _shelx_title ' CuSTkatsuumi_2_0m_a_a.res in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 162.57 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' '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 0 354.13 333.46 11.17 o 4 0 0 21552.17 22262.57 505.93 o 6 0 0 11.69 8.89 3.04 o 8 0 0 925.65 1001.94 43.34 o 1 1 0 3044.78 3066.74 68.33 o 2 1 0 1289.65 1275.80 24.57 o 3 1 0 3111.41 2967.90 55.19 o 4 1 0 5817.70 5843.24 126.44 o 5 1 0 401.78 366.50 12.63 o 6 1 0 1537.16 1548.11 33.79 o 7 1 0 503.19 512.33 15.41 o 8 1 0 146.99 157.26 10.84 o 9 1 0 2.31 8.80 10.40 o 0 2 0 7.81 -14.51 21.40 o 1 2 0 22459.57 23404.06 919.66 o 2 2 0 118.62 123.78 5.75 o 3 2 0 895.55 793.61 18.63 o 4 2 0 39.53 45.75 9.59 o 5 2 0 2789.00 2836.47 64.22 o 6 2 0 260.12 259.14 10.99 o 7 2 0 107.78 102.79 8.45 o 8 2 0 6.86 1.22 3.60 o 9 2 0 991.33 1003.15 73.45 o 10 2 0 2.14 -13.34 15.74 o 1 3 0 305.39 372.12 18.85 o 2 3 0 924.75 893.81 21.00 o 3 3 0 1883.88 1847.61 35.77 o 4 3 0 5.68 4.81 9.22 o 5 3 0 85.79 100.54 6.37 o 6 3 0 1941.56 1964.06 47.65 o 7 3 0 265.52 258.40 12.72 o 8 3 0 1.06 0.09 4.05 o 9 3 0 23.76 14.00 10.00 o 0 4 0 3939.34 3564.10 81.44 o 1 4 0 689.15 663.79 16.78 o 2 4 0 818.06 893.48 23.67 o 3 4 0 982.66 986.04 21.48 o 4 4 0 3031.98 3027.87 62.79 o 5 4 0 54.60 54.95 5.21 o 6 4 0 6.86 5.20 5.00 o 7 4 0 173.07 158.71 18.39 o 8 4 0 1283.60 1312.40 39.88 o 9 4 0 13.26 3.72 8.88 o 1 5 0 333.87 304.47 12.53 o 2 5 0 5116.37 5197.51 117.65 o 3 5 0 224.31 214.09 18.37 o 4 5 0 23.40 21.50 2.57 o 5 5 0 685.81 709.06 18.15 o 6 5 0 934.44 964.30 25.86 o 7 5 0 338.11 337.80 13.79 o 8 5 0 5.55 6.50 7.82 o 9 5 0 2.65 -11.47 13.34 o 0 6 0 2.94 9.51 5.87 o 1 6 0 877.15 674.08 33.87 o 2 6 0 516.99 546.67 20.86 o 3 6 0 4299.56 4465.18 90.41 o 4 6 0 50.77 46.51 4.90 o 5 6 0 1509.77 1541.61 33.99 o 6 6 0 265.97 274.43 10.75 o 7 6 0 154.70 164.06 10.42 o 8 6 0 13.54 8.39 5.40 o 1 7 0 414.16 408.27 24.97 o 2 7 0 2553.01 2493.01 57.37 o 3 7 0 2365.91 2372.41 51.51 o 4 7 0 156.00 92.24 47.02 o 5 7 0 229.63 225.57 8.48 o 6 7 0 1926.59 2022.59 47.26 o 7 7 0 1394.82 1471.59 54.42 o 8 7 0 36.95 35.87 13.60 o 0 8 0 5337.35 5150.56 136.37 o 1 8 0 826.95 886.25 20.24 o 2 8 0 42.90 39.12 5.10 o 3 8 0 644.41 594.26 17.63 o 4 8 0 4148.68 4358.94 97.95 o 5 8 0 166.79 171.29 16.31 o 6 8 0 470.85 450.89 21.44 o 7 8 0 10.05 3.07 3.66 o 1 9 0 656.35 667.58 17.82 o 2 9 0 1508.29 1570.63 39.89 o 3 9 0 565.31 541.57 20.28 o 4 9 0 27.81 22.59 11.04 o 5 9 0 116.42 88.32 8.54 o 6 9 0 514.98 516.97 25.97 o 7 9 0 244.08 226.90 18.95 o 0 10 0 45.79 48.49 9.05 o 1 10 0 848.85 872.63 26.11 o 2 10 0 5.35 5.49 28.13 o 3 10 0 401.83 144.92 95.41 o 4 10 0 225.07 224.23 19.46 o 5 10 0 675.33 309.98 116.95 o 6 10 0 2.31 22.32 84.68 o 7 10 0 2.46 -12.27 19.21 o 1 11 0 203.43 206.17 10.61 o 2 11 0 1293.68 1353.13 37.03 o 3 11 0 245.08 -8.27 41.12 o 4 11 0 1.00 -6.40 6.40 o 5 11 0 107.02 71.52 34.51 o 6 11 0 205.72 249.84 35.75 o 7 11 0 111.16 117.39 33.62 o 0 12 0 232.49 229.80 126.74 o 1 12 0 7.19 3.60 14.73 o 2 12 0 117.72 80.61 32.40 o 3 12 0 13.02 11.70 5.02 o 4 12 0 256.91 131.21 139.41 o 5 12 0 38.27 28.51 12.14 o 1 13 0 33.79 36.21 32.31 o 2 13 0 629.06 597.70 39.63 o 3 13 0 253.19 52.73 123.12 o 4 13 0 13.73 38.15 17.34 o 5 13 0 6.92 23.74 16.81 o 6 13 0 109.43 100.58 35.75 o 0 14 0 68.97 460.93 358.52 o 1 14 0 400.53 -87.05 87.05 o 2 14 0 28.12 -2.60 51.85 o 3 14 0 109.51 77.10 26.41 o 2 15 0 209.78 46.16 172.34 o 1 0 1 5597.01 5376.55 132.31 o 2 0 1 5075.52 4758.35 87.60 o 3 0 1 48.65 53.45 5.86 o 4 0 1 865.49 868.18 30.22 o 5 0 1 425.95 411.59 11.30 o 6 0 1 2131.74 2172.26 44.96 o 7 0 1 67.70 68.97 5.83 o 8 0 1 1082.47 1109.58 32.30 o 9 0 1 171.98 194.48 26.15 o -10 1 1 102.21 96.58 23.48 o -9 1 1 302.47 298.40 24.32 o -8 1 1 456.16 444.57 18.58 o -7 1 1 31.71 30.73 4.43 o -6 1 1 799.33 800.45 20.22 o -5 1 1 843.23 839.23 21.46 o -4 1 1 5785.10 5839.19 104.67 o -3 1 1 792.48 699.17 23.91 o -2 1 1 3291.62 3375.38 55.80 o -1 1 1 703.07 468.47 72.32 o 1 1 1 507.34 440.59 14.71 o 2 1 1 3363.63 3366.76 60.77 o 3 1 1 894.50 766.96 19.84 o 4 1 1 5852.26 5738.68 104.68 o 5 1 1 899.24 897.17 20.69 o 6 1 1 849.08 823.20 19.87 o 7 1 1 40.63 38.80 4.71 o 8 1 1 439.81 445.08 18.39 o 9 1 1 331.48 343.17 34.69 o -9 2 1 2.72 7.94 18.54 o -8 2 1 171.72 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7 3 1 580.45 578.92 21.00 o 8 3 1 269.96 288.21 15.77 o 9 3 1 169.74 148.68 20.74 o 10 3 1 9.87 9.87 17.07 o -9 4 1 101.45 79.57 15.90 o -8 4 1 87.68 93.82 12.05 o -7 4 1 0.68 2.27 5.11 o -6 4 1 331.53 338.83 13.37 o -5 4 1 276.92 291.30 10.06 o -4 4 1 250.56 243.99 8.40 o -3 4 1 506.19 488.50 13.86 o -2 4 1 2199.51 2071.93 67.26 o -1 4 1 59.99 60.59 12.10 o 0 4 1 356.50 355.45 8.51 o 1 4 1 22.41 88.00 57.63 o 2 4 1 2088.94 1884.75 44.40 o 3 4 1 598.93 576.42 13.34 o 4 4 1 213.42 203.23 7.07 o 5 4 1 223.57 229.32 9.33 o 6 4 1 376.56 373.22 13.20 o 7 4 1 0.20 -2.40 2.40 o 8 4 1 110.33 112.64 9.68 o 9 4 1 68.26 66.32 18.54 o -9 5 1 145.02 104.05 24.01 o -8 5 1 539.59 550.36 24.48 o -7 5 1 162.40 175.70 10.08 o -6 5 1 299.69 306.91 15.06 o -5 5 1 158.33 157.19 7.61 o -4 5 1 2039.58 1983.34 43.76 o -3 5 1 1100.69 1102.26 35.58 o -2 5 1 1090.21 1120.17 23.26 o -1 5 1 1120.50 1001.97 21.93 o 0 5 1 3314.41 3035.22 78.24 o 1 5 1 1234.97 1135.01 39.74 o 2 5 1 997.53 1001.32 24.63 o 3 5 1 1202.41 1208.84 47.90 o 4 5 1 2125.12 2072.88 39.09 o 5 5 1 272.20 234.01 19.38 o 6 5 1 294.54 307.79 12.35 o 7 5 1 201.31 184.15 10.58 o 8 5 1 564.48 551.73 24.63 o 9 5 1 149.52 130.31 20.46 o -8 6 1 157.00 163.65 12.50 o -7 6 1 842.53 864.63 27.93 o -6 6 1 53.02 48.12 5.82 o -5 6 1 287.52 297.51 10.79 o -4 6 1 799.90 806.83 20.25 o -3 6 1 2655.12 2528.48 48.07 o -2 6 1 64.14 63.38 11.64 o -1 6 1 1795.67 1808.91 48.56 o 0 6 1 182.29 136.32 11.83 o 1 6 1 2193.62 2240.56 58.59 o 2 6 1 78.24 75.10 5.80 o 3 6 1 2438.44 2410.66 52.73 o 4 6 1 902.19 930.94 20.87 o 5 6 1 401.52 410.49 11.82 o 6 6 1 33.49 32.46 8.80 o 7 6 1 778.51 791.97 26.98 o 8 6 1 160.19 156.59 12.43 o 9 6 1 29.40 40.01 20.01 o -8 7 1 24.36 31.74 14.40 o -7 7 1 278.31 296.39 15.70 o -6 7 1 591.26 604.91 18.59 o -5 7 1 1342.69 1327.09 28.56 o -4 7 1 388.90 379.11 10.37 o -3 7 1 1414.68 1428.68 36.12 o -2 7 1 1453.75 1482.58 40.22 o -1 7 1 4819.01 4725.84 143.85 o 0 7 1 2287.82 2285.91 98.39 o 1 7 1 4679.24 4780.67 104.81 o 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345.30 10.32 o -1 4 2 1411.99 1347.26 30.60 o 0 4 2 1578.04 1603.54 65.82 o 1 4 2 1565.71 1473.32 51.13 o 2 4 2 306.28 369.31 18.45 o 3 4 2 2726.10 2586.49 48.57 o 4 4 2 673.40 668.59 15.63 o 5 4 2 931.49 937.15 22.56 o 6 4 2 90.53 92.32 6.96 o 7 4 2 1048.77 1081.82 29.55 o 8 4 2 196.35 222.29 13.03 o 9 4 2 89.17 83.15 15.16 o -8 5 2 187.65 180.62 15.45 o -7 5 2 198.25 202.87 10.90 o -6 5 2 845.37 869.06 27.18 o -5 5 2 789.82 776.79 22.13 o -4 5 2 777.96 821.32 21.25 o -3 5 2 3144.05 3211.33 148.01 o -2 5 2 980.55 967.38 37.37 o -1 5 2 5097.03 5030.52 127.86 o 0 5 2 1174.60 1082.00 24.29 o 1 5 2 4701.23 4675.75 100.37 o 2 5 2 1217.51 1197.77 46.81 o 3 5 2 3115.49 3099.57 91.63 o 4 5 2 861.34 887.77 19.27 o 5 5 2 626.18 602.57 15.91 o 6 5 2 901.46 898.73 23.79 o 7 5 2 176.39 176.22 11.15 o 8 5 2 209.65 222.22 12.92 o 9 5 2 199.42 135.25 29.08 o -8 6 2 18.00 17.63 7.05 o -7 6 2 403.47 425.02 20.27 o -6 6 2 1765.76 1857.46 47.25 o -5 6 2 364.79 369.40 13.03 o -4 6 2 265.06 272.75 8.02 o 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