#------------------------------------------------------------------------------ #$Date: 2016-06-16 04:31:11 +0300 (Thu, 16 Jun 2016) $ #$Revision: 183500 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/05/2020528.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_2020528 _cell_angle_alpha 71.429 _cell_angle_beta 75.650 _cell_angle_gamma 89.369 _cell_length_a 9.4890 _cell_length_b 9.8774 _cell_length_c 15.0794 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.8358 _cod_data_source_file sk3626103sup2.hkl _cod_data_source_block 103 _shelx_title ' twin4_a.res in P1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 145.13 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, 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 1 0 0 18.05 15.31 1.71 o 2 0 0 1415.55 1127.70 47.07 o 3 0 0 511.18 399.96 17.15 o 4 0 0 1246.86 1159.29 55.62 o 5 0 0 150.92 166.01 8.19 o 6 0 0 181.73 166.25 18.58 o 7 0 0 320.55 322.21 21.98 o 8 0 0 107.88 62.48 22.98 o 9 0 0 18.33 14.64 10.76 o 10 0 0 85.54 50.97 33.56 o -10 1 0 8.97 -6.44 20.64 o -9 1 0 13.05 10.51 10.21 o -8 1 0 793.62 841.95 75.99 o -7 1 0 164.34 158.94 21.54 o -5 1 0 366.39 395.58 15.88 o -4 1 0 1441.85 1348.01 81.69 o -3 1 0 75.10 83.63 3.31 o -2 1 0 440.86 389.46 12.67 o -1 1 0 27.87 22.35 3.38 o 1 1 0 1.47 0.10 0.43 o 2 1 0 19879.98 14975.86 1227.96 o 3 1 0 250.73 188.79 8.72 o 4 1 0 5471.05 4751.55 278.75 o 5 1 0 601.42 531.08 20.61 o 6 1 0 813.91 797.78 68.57 o 7 1 0 83.33 76.03 13.21 o 8 1 0 426.50 430.68 44.93 o 9 1 0 28.47 24.51 8.20 o 10 1 0 479.35 517.84 58.87 o -10 2 0 27.38 28.02 19.34 o -8 2 0 75.31 85.30 10.39 o -7 2 0 29.40 27.59 4.91 o -6 2 0 730.28 770.98 39.47 o -5 2 0 481.67 448.32 16.52 o -4 2 0 1446.17 1409.98 60.07 o -3 2 0 90.72 95.58 5.07 o -2 2 0 4341.92 4574.20 174.64 o -1 2 0 66.45 62.85 5.83 o 0 2 0 1185.45 1347.73 84.57 o 1 2 0 80.34 71.82 5.69 o 2 2 0 3515.02 3882.16 194.10 o 3 2 0 307.00 266.57 25.07 o 4 2 0 113.24 115.82 6.11 o 5 2 0 109.19 90.73 6.20 o 6 2 0 806.68 741.97 66.09 o 7 2 0 177.99 172.70 14.47 o 8 2 0 93.72 85.08 14.12 o 9 2 0 46.86 47.00 9.18 o 10 2 0 18.96 12.90 9.90 o -10 3 0 285.52 360.51 30.41 o -9 3 0 126.28 130.22 17.83 o -8 3 0 416.71 418.63 29.23 o -7 3 0 152.59 122.50 11.38 o -6 3 0 238.71 223.36 9.17 o -5 3 0 155.24 153.17 8.24 o -4 3 0 373.89 390.96 15.95 o -3 3 0 264.94 262.28 19.79 o -2 3 0 3583.36 4092.58 248.53 o -1 3 0 122.73 121.19 9.42 o 0 3 0 1050.09 1304.59 79.81 o 1 3 0 64.46 63.85 6.23 o 2 3 0 2352.91 2093.70 175.98 o 3 3 0 206.23 171.08 17.90 o 4 3 0 750.06 602.98 29.71 o 5 3 0 161.97 138.87 7.80 o 6 3 0 135.79 161.79 12.95 o 7 3 0 28.11 31.23 6.50 o 8 3 0 162.03 154.80 15.41 o 9 3 0 77.23 68.32 10.25 o 10 3 0 62.64 73.36 12.12 o -10 4 0 159.06 117.44 24.95 o -8 4 0 309.26 247.59 18.27 o -7 4 0 91.14 91.74 17.69 o -6 4 0 208.82 189.10 10.04 o -5 4 0 203.64 169.82 13.84 o -4 4 0 428.78 455.69 21.03 o -3 4 0 182.92 180.24 9.26 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70.89 90.45 12.35 o 1 -9 1 111.37 98.14 11.65 o 2 -9 1 19.18 30.75 6.74 o 3 -9 1 31.82 27.37 6.45 o 4 -9 1 56.17 57.87 7.97 o 5 -9 1 44.59 48.09 7.67 o 6 -9 1 32.78 48.07 20.00 o 7 -9 1 43.17 25.67 9.27 o -6 -8 1 70.38 110.33 22.27 o -5 -8 1 72.61 76.05 13.77 o -4 -8 1 449.08 465.37 34.04 o -3 -8 1 35.36 45.72 16.13 o -2 -8 1 12.10 7.00 7.44 o -1 -8 1 51.97 54.38 8.22 o 0 -8 1 415.00 379.25 35.61 o 1 -8 1 26.75 15.03 6.90 o 2 -8 1 89.15 64.55 8.83 o 3 -8 1 236.81 228.93 17.79 o 4 -8 1 44.94 43.71 6.25 o 5 -8 1 31.66 29.26 7.06 o 6 -8 1 127.19 173.95 20.71 o 8 -8 1 69.07 62.87 9.94 o -7 -7 1 79.11 85.95 9.51 o -6 -7 1 75.23 64.99 14.45 o -5 -7 1 19.33 19.38 8.37 o -4 -7 1 233.20 244.78 19.93 o -3 -7 1 38.68 31.53 7.99 o -2 -7 1 664.75 661.43 42.94 o -1 -7 1 58.18 58.37 8.61 o 0 -7 1 60.91 53.96 7.63 o 1 -7 1 127.40 120.89 10.61 o 2 -7 1 355.64 350.66 23.60 o 3 -7 1 30.95 41.38 5.73 o 4 -7 1 978.87 1210.41 112.12 o 6 -7 1 43.03 45.57 14.14 o 8 -7 1 388.10 401.61 30.91 o 9 -7 1 42.42 39.11 17.81 o -8 -6 1 16.43 -0.68 8.83 o -7 -6 1 116.23 102.32 11.78 o -6 -6 1 615.93 574.71 30.70 o -5 -6 1 92.68 84.51 10.08 o -4 -6 1 306.28 261.35 15.16 o -3 -6 1 35.10 37.46 6.30 o -2 -6 1 194.56 153.50 13.04 o -1 -6 1 59.26 57.45 7.65 o 0 -6 1 43.88 52.93 6.30 o 1 -6 1 57.29 65.97 6.72 o 2 -6 1 96.46 99.13 8.81 o 3 -6 1 404.99 415.33 27.29 o 4 -6 1 195.29 211.12 17.71 o 5 -6 1 70.02 101.15 18.04 o 6 -6 1 850.70 975.09 91.71 o 7 -6 1 108.62 174.70 28.66 o 7 -6 2 37.76 174.70 28.66 o 8 -6 1 41.84 80.85 18.51 o -9 -5 1 34.70 29.63 10.15 o -8 -5 1 7.17 0.43 7.90 o -7 -5 1 41.21 32.25 7.62 o -6 -5 1 403.52 336.76 19.91 o -5 -5 1 37.18 30.42 4.24 o -4 -5 1 83.81 75.04 5.67 o -3 -5 1 126.67 120.06 9.05 o -2 -5 1 3588.77 3925.83 168.89 o -1 -5 1 204.27 216.89 12.75 o 0 -5 1 394.18 411.89 21.96 o 1 -5 1 82.80 75.49 5.02 o 2 -5 1 80.78 91.32 7.71 o 3 -5 1 147.74 144.90 7.48 o 4 -5 1 658.18 803.51 75.01 o 5 -5 1 644.75 762.51 66.60 o 6 -5 1 703.07 794.76 50.74 o 8 -5 1 78.70 97.44 9.95 o 10 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262.08 10.01 o -4 1 1 1030.96 948.55 36.56 o -3 1 1 72.95 74.86 3.21 o -2 1 1 21062.35 20075.90 1764.59 o -1 1 1 46.73 42.94 1.84 o 0 1 1 310.70 423.80 34.82 o 1 1 1 7.02 6.20 0.69 o 2 1 1 311.86 229.18 19.70 o 3 1 1 355.67 293.31 14.72 o 4 1 1 2503.08 2220.00 92.53 o 5 1 1 847.39 734.06 31.22 o 6 1 1 284.01 284.36 19.43 o 8 1 1 180.32 196.28 27.59 o 9 1 1 28.42 30.97 25.27 o 10 1 1 83.59 94.02 22.11 o 11 1 1 17.56 86.19 41.32 o -10 2 1 345.81 457.18 49.30 o -9 2 1 34.04 42.43 6.58 o -8 2 1 321.73 289.39 24.12 o -7 2 1 17.67 23.47 3.57 o -6 2 1 1192.14 1230.24 61.35 o -5 2 1 189.23 170.46 7.05 o -4 2 1 1968.13 1922.53 94.45 o -3 2 1 126.91 104.25 5.81 o -2 2 1 4003.57 4431.74 189.20 o -1 2 1 44.34 49.22 4.94 o 0 2 1 20552.12 19089.70 1187.13 o 1 2 1 24.84 19.11 1.27 o 2 2 1 4614.47 4004.73 166.03 o 3 2 1 137.98 118.92 6.85 o 4 2 1 331.81 275.58 12.52 o 5 2 1 42.29 41.87 3.76 o 6 2 1 348.09 324.05 22.04 o 7 2 1 276.04 281.33 27.97 o 9 2 1 55.25 86.17 27.42 o 10 2 1 72.30 40.92 22.16 o 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7.76 o 7 4 1 94.12 81.43 12.25 o 8 4 1 144.15 122.74 18.55 o 9 4 1 1.67 5.78 8.63 o 10 4 1 75.77 74.00 37.50 o -10 5 1 89.88 80.38 20.88 o -8 5 1 77.04 64.31 19.90 o -7 5 1 121.76 93.79 15.14 o -6 5 1 1009.40 1105.37 56.89 o -5 5 1 71.39 66.41 17.79 o -4 5 1 262.58 345.69 22.93 o -3 5 1 439.80 436.33 41.83 o -2 5 1 1544.17 1958.42 84.78 o -1 5 1 223.16 247.61 17.90 o 0 5 1 479.63 502.54 26.37 o 1 5 1 343.50 333.84 22.81 o 2 5 1 1140.36 1274.21 64.79 o 3 5 1 278.34 213.79 22.47 o 4 5 1 743.86 679.06 30.30 o 5 5 1 95.04 93.71 7.72 o 6 5 1 865.51 639.42 40.73 o 8 5 1 0.81 7.37 7.46 o 9 5 1 40.51 26.59 9.61 o -8 6 1 165.48 281.76 30.55 o -6 6 1 854.03 940.50 59.32 o -4 6 1 40.97 51.14 6.49 o -2 6 1 355.61 430.57 42.32 o -1 6 1 658.78 668.65 44.88 o 0 6 1 2745.71 3015.62 151.66 o 1 6 1 410.87 459.47 45.93 o 2 6 1 1742.26 1684.94 103.87 o 3 6 1 84.02 96.58 10.60 o 4 6 1 187.05 183.54 25.44 o 5 6 1 81.92 83.64 7.30 o 6 6 1 605.35 398.40 41.45 o 7 6 1 7.87 8.07 6.90 o 8 6 1 4.18 2.75 12.36 o 9 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