#------------------------------------------------------------------------------ #$Date: 2018-11-23 06:15:15 +0200 (Fri, 23 Nov 2018) $ #$Revision: 212148 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/02/1550275.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_1550275 _cell_angle_alpha 90.000 _cell_angle_beta 99.042 _cell_angle_gamma 90.000 _cell_length_a 9.4240 _cell_length_b 16.0262 _cell_length_c 20.8913 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.8289 _cod_data_source_file rz4026Isup2.hkl _cod_data_source_block I _shelx_title ' mo_CUII72_0m_4_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 365.63 _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 1482.38 1330.43 22.92 o 4 0 0 2551.55 2417.83 69.12 o -5 1 1 6.58 -6.30 23.96 o 6 0 0 91.41 152.29 64.31 o -7 2 1 127.51 289.85 74.65 o 8 0 0 332.22 -4.96 171.53 o -9 2 2 50.74 254.53 141.03 o 10 0 0 144.65 57.77 135.27 o 1 1 0 414.20 311.16 30.79 o 2 1 0 319.68 302.38 7.23 o 3 1 0 4172.63 4055.70 45.83 o 4 1 0 2461.77 2540.27 53.95 o 4 1 0 2259.61 2234.97 67.24 o 5 1 0 856.60 877.25 34.79 o 5 1 0 878.28 978.43 41.54 o 6 1 0 355.43 499.66 81.75 o 6 1 0 802.67 855.65 146.10 o 7 1 0 669.91 446.63 81.68 o 8 1 0 678.85 604.39 134.98 o 8 1 0 504.04 867.80 156.38 o 8 1 0 497.25 575.94 175.35 o 9 1 0 8.99 45.51 156.25 o 9 1 0 7.23 82.13 192.73 o 10 1 0 87.40 399.46 136.13 o 10 1 0 88.61 77.30 131.98 o 11 1 0 113.42 106.97 68.30 o 0 2 0 8159.69 6652.04 183.52 o 1 2 0 312.58 273.57 8.08 o 2 2 0 269.57 252.70 6.71 o 3 2 0 5053.24 5127.80 55.79 o 4 2 0 871.72 905.21 33.76 o 4 2 0 896.33 890.28 64.92 o 5 2 0 3026.95 3205.06 74.35 o 5 2 0 2930.85 2971.69 82.24 o 6 2 0 8.45 3.48 10.82 o 7 2 0 599.44 573.46 17.78 o 8 2 0 2.55 105.58 115.76 o 9 2 0 18.56 -166.69 166.69 o 9 2 0 85.30 -185.34 185.34 o 10 2 0 195.49 472.39 200.89 o 10 2 0 4.64 -136.18 136.18 o 11 2 0 12.23 72.54 66.28 o 1 3 0 476.43 458.93 9.70 o 2 3 0 7196.94 6800.12 78.91 o 3 3 0 2824.95 2877.18 32.53 o 4 3 0 1998.27 1905.23 25.22 o 5 3 0 555.59 585.04 50.99 o 6 3 0 358.19 335.97 13.23 o 7 3 0 281.22 300.10 15.21 o 8 3 0 1026.26 1057.77 32.87 o 9 3 0 13.56 -107.26 107.26 o 9 3 0 6.88 136.77 155.37 o 10 3 0 5.37 29.73 48.92 o 11 3 0 0.07 44.60 63.41 o 0 4 0 72891.18 67784.94 993.19 o 1 4 0 2216.65 2107.09 24.09 o 2 4 0 13.49 15.60 7.19 o 3 4 0 2190.49 2224.98 30.48 o 4 4 0 1385.03 1279.19 20.03 o 5 4 0 160.01 179.79 11.03 o 6 4 0 1.56 5.02 12.10 o 7 4 0 511.08 540.30 17.57 o 8 4 0 927.52 966.83 29.00 o 9 4 0 93.96 530.66 205.43 o 10 4 0 87.36 20.58 51.93 o 1 5 0 7325.62 7032.30 74.00 o 2 5 0 241.96 274.96 9.88 o 3 5 0 2954.06 3164.58 41.47 o 4 5 0 452.89 545.94 14.72 o 5 5 0 272.60 248.65 12.51 o 6 5 0 21.70 23.18 13.51 o 7 5 0 7.87 22.91 15.68 o 8 5 0 39.17 34.45 20.42 o 9 5 0 4.06 53.83 38.80 o 10 5 0 34.16 -53.69 53.69 o 0 6 0 39246.28 40215.50 591.86 o 1 6 0 3200.85 3172.63 36.59 o 2 6 0 240.61 196.09 10.12 o 3 6 0 1257.18 1282.14 23.79 o 4 6 0 81.06 71.03 13.15 o 5 6 0 110.09 86.34 14.71 o 6 6 0 552.99 565.17 19.12 o 7 6 0 8.61 7.83 15.91 o 8 6 0 8.52 15.48 23.17 o 9 6 0 385.07 487.74 53.52 o 10 6 0 0.09 23.11 57.07 o 1 7 0 853.66 863.45 17.35 o 2 7 0 721.43 676.09 15.08 o 3 7 0 2690.57 2604.09 37.12 o 4 7 0 215.87 194.81 14.79 o 5 7 0 98.00 70.66 16.22 o 6 7 0 2843.02 2826.57 51.09 o 7 7 0 3.76 -11.56 21.43 o 8 7 0 30.79 53.37 35.77 o 9 7 0 250.43 245.81 53.89 o 10 7 0 346.87 269.35 63.80 o 0 8 0 16747.71 17870.34 267.34 o 1 8 0 2574.06 2585.72 33.97 o 2 8 0 2.95 2.01 9.71 o 3 8 0 6187.90 6489.73 88.49 o 4 8 0 255.10 244.71 16.91 o 5 8 0 32.42 31.83 18.91 o 6 8 0 534.09 491.75 23.70 o 7 8 0 13.37 -23.43 23.43 o 8 8 0 0.81 -7.18 35.15 o 9 8 0 13.17 32.36 53.98 o 10 8 0 4.22 27.01 62.39 o 1 9 0 92.61 152.28 104.88 o 1 9 0 383.75 413.20 14.18 o 2 9 0 5532.25 5507.13 67.06 o 3 9 0 285.44 315.28 18.85 o 4 9 0 1115.04 1147.62 32.64 o 5 9 0 19.18 38.72 19.99 o 6 9 0 847.53 851.99 30.14 o 7 9 0 108.47 122.79 30.55 o 8 9 0 576.32 888.27 259.16 o 9 9 0 7.45 -236.25 236.25 o 0 10 0 288.05 144.03 75.23 o 1 10 0 654.57 765.42 76.96 o 2 10 0 308.36 335.61 15.08 o 3 10 0 20.87 -14.53 18.05 o 4 10 0 61.19 56.80 82.12 o 5 10 0 681.47 651.07 88.78 o 5 10 0 717.97 720.08 101.69 o 6 10 0 191.44 116.52 114.31 o 7 10 0 154.51 169.71 38.57 o 8 10 0 471.79 603.15 191.31 o 9 10 0 59.45 -43.16 241.03 o 9 10 0 62.52 753.31 299.24 o 1 11 0 0.32 40.85 47.97 o 1 11 0 1.33 51.04 48.95 o 2 11 0 4309.41 4255.79 62.66 o 3 11 0 775.43 561.62 131.38 o 4 11 0 2482.92 2757.47 152.18 o 4 11 0 2348.11 2503.31 98.42 o 5 11 0 2377.92 2632.49 110.76 o 5 11 0 2747.34 2955.44 128.20 o 6 11 0 405.16 449.00 116.24 o 7 11 0 3.75 51.74 37.46 o 8 11 0 79.09 -157.61 157.61 o 8 11 0 25.04 -200.90 253.61 o 9 11 0 6.64 -49.79 208.80 o 9 11 0 4.34 -236.29 331.87 o 0 12 0 3.43 102.04 54.72 o 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73.74 -103.26 108.38 o 1 15 0 305.52 421.97 114.98 o 2 15 0 28.52 17.00 31.74 o 3 15 0 30.43 430.63 196.11 o 4 15 0 467.23 447.31 69.98 o 5 15 0 80.70 338.34 191.60 o 6 15 0 362.90 94.51 228.25 o 7 15 0 18.13 -30.74 64.79 o 0 16 0 327.22 247.95 49.17 o 1 16 0 85.56 162.79 36.05 o 2 16 0 659.80 531.52 45.06 o 3 16 0 11.76 -20.35 42.47 o 4 16 0 150.69 80.59 56.82 o 5 16 0 84.90 247.90 241.75 o 6 16 0 0.02 30.78 63.87 o 1 17 0 47.12 6.98 38.87 o 2 17 0 845.74 808.02 52.98 o 3 17 0 40.77 3.17 50.56 o 4 17 0 45.53 93.15 54.96 o 5 17 0 808.31 796.16 69.85 o 0 18 0 201.11 236.60 66.52 o 1 18 0 598.10 636.89 54.07 o 2 18 0 5.21 84.31 56.46 o 3 18 0 0.41 -58.20 58.20 o 4 18 0 24.67 153.40 102.75 o 1 19 0 27.28 94.30 65.95 o 2 19 0 202.00 136.02 116.22 o -11 0 1 28.77 51.13 101.91 o -10 2 3 169.14 312.49 137.26 o -9 0 1 1427.40 1546.83 139.77 o -8 2 3 1055.91 842.24 189.45 o -7 0 1 565.97 629.20 35.44 o -6 1 2 1677.22 1802.04 187.00 o -5 0 1 331.80 370.22 39.13 o -4 1 2 236.24 131.55 40.34 o -3 0 1 13827.55 13371.28 222.49 o 3 0 1 425.62 388.89 13.36 o 4 1 0 545.33 528.95 27.57 o 5 0 1 631.18 540.63 29.05 o 6 1 0 85.78 -193.87 152.85 o 7 0 1 2271.06 2287.50 147.10 o -8 2 1 276.01 -12.90 174.21 o 9 0 1 1119.08 1201.94 114.18 o -10 2 1 1.17 -48.57 143.14 o 11 0 1 35.77 22.43 224.77 o -11 1 1 9.81 4.73 66.44 o -10 1 1 562.36 484.95 142.41 o -10 1 1 375.80 340.68 148.10 o -9 1 1 12.11 30.73 153.17 o -9 1 1 89.30 -69.42 126.24 o -8 1 1 391.22 837.63 227.44 o -8 1 1 1175.43 993.16 185.92 o -8 1 1 128.63 -76.09 143.37 o -7 1 1 268.53 257.86 21.24 o -6 1 1 416.63 352.05 140.70 o -5 1 1 27.25 27.15 36.97 o -5 1 1 325.54 238.21 26.05 o -4 1 1 563.90 454.46 28.21 o -4 1 1 294.57 198.23 53.65 o -3 1 1 43671.41 42278.83 450.30 o -2 1 1 9643.83 9299.00 102.87 o -1 1 1 244.11 208.70 13.54 o 1 1 1 1521.13 1306.35 27.67 o 2 1 1 15470.61 14937.09 164.28 o 3 1 1 225.08 203.16 6.52 o 4 1 1 361.38 360.93 23.10 o 4 1 1 760.85 841.83 29.55 o 5 1 1 751.76 741.15 29.71 o 5 1 1 46.02 -1.63 30.29 o 6 1 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22.13 o 9 5 1 157.49 138.17 33.77 o 10 5 1 0.12 82.22 55.46 o -10 6 1 15.84 113.16 59.34 o -9 6 1 437.87 500.71 55.17 o -8 6 1 29.28 94.57 23.64 o -7 6 1 198.42 181.99 17.06 o -6 6 1 107.97 125.58 13.95 o -5 6 1 1104.47 1087.20 30.46 o -4 6 1 1476.32 1516.29 30.02 o -3 6 1 1.07 1.17 10.24 o -2 6 1 3960.80 4215.93 49.95 o -1 6 1 673.52 650.99 14.14 o 0 6 1 4387.04 4376.01 49.37 o 1 6 1 2585.71 2461.50 29.79 o 2 6 1 2077.76 2066.75 29.76 o 3 6 1 953.96 897.98 20.69 o 4 6 1 78.82 82.92 12.53 o 5 6 1 20.05 6.00 11.54 o 6 6 1 1290.25 1210.99 29.09 o 7 6 1 33.45 28.11 16.88 o 8 6 1 56.49 65.18 28.61 o 9 6 1 47.63 86.02 42.18 o 10 6 1 51.64 129.04 58.51 o -10 7 1 28.17 -61.97 61.97 o -9 7 1 30.03 121.51 52.12 o -8 7 1 8.07 -9.24 34.29 o -7 7 1 193.64 166.88 23.93 o -6 7 1 10.36 7.31 19.84 o -5 7 1 657.47 582.23 22.76 o -4 7 1 109.76 103.08 14.54 o -3 7 1 1254.21 1232.12 24.77 o -2 7 1 4266.04 4418.89 51.38 o -1 7 1 1448.35 1343.21 20.38 o 0 7 1 460.18 448.99 11.83 o 1 7 1 169.66 204.50 9.68 o 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