#------------------------------------------------------------------------------ #$Date: 2023-07-13 05:07:57 +0300 (Thu, 13 Jul 2023) $ #$Revision: 285196 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/21/2312153.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_2312153 _cell_angle_alpha 90.000 _cell_angle_beta 106.867 _cell_angle_gamma 90.000 _cell_length_a 18.2538 _cell_length_b 7.3008 _cell_length_c 20.0497 _exptl_crystal_F_000 1200.00 _reflns_d_resolution_high 0.6985 _cod_data_source_file bs30012csup4.hkl _cod_data_source_block 2c _shelx_title ' K0857' _shelx_refln_list_code 4 _shelx_f_calc_maximum 301.88 _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 10178.51 10686.88 93.19 o 4 0 0 29924.51 30165.96 300.45 o 6 0 0 637.33 555.51 19.71 o 8 0 0 6957.40 7240.34 104.00 o 10 0 0 6544.74 7026.83 85.64 o 12 0 0 152.34 204.55 27.00 o 14 0 0 7118.27 7374.63 81.29 o 16 0 0 1210.04 1222.27 41.61 o 18 0 0 752.36 718.53 40.37 o 20 0 0 1714.92 1735.40 54.89 o 22 0 0 714.44 719.84 42.29 o 24 0 0 170.00 138.70 26.19 o 1 1 0 7549.77 7862.22 62.50 o 2 1 0 207.43 173.47 4.98 o 3 1 0 713.65 733.67 9.70 o 4 1 0 19245.55 21256.92 130.78 o 5 1 0 10729.67 10858.96 80.47 o 6 1 0 3810.04 4043.34 35.67 o 7 1 0 4702.38 4637.12 40.74 o 8 1 0 3339.14 3037.40 34.19 o 9 1 0 2559.25 2359.93 25.84 o 10 1 0 10830.61 11059.84 85.31 o 11 1 0 10915.98 11069.96 82.31 o 12 1 0 2693.77 2626.32 30.60 o 13 1 0 446.95 432.20 19.12 o 14 1 0 2729.46 2661.59 33.53 o 15 1 0 3647.32 3645.65 40.69 o 16 1 0 1071.54 1096.76 26.33 o 17 1 0 1234.49 1160.87 28.62 o 18 1 0 109.38 99.24 16.07 o 19 1 0 499.65 467.38 25.79 o 20 1 0 236.27 227.77 18.03 o 21 1 0 467.67 462.17 25.66 o 22 1 0 104.71 138.46 20.29 o 23 1 0 16.22 38.07 19.49 o 24 1 0 19.06 2.24 18.06 o 0 2 0 14521.83 15913.95 236.91 o 1 2 0 20721.60 20787.73 170.79 o 2 2 0 158.66 140.30 11.98 o 3 2 0 16339.34 16692.46 109.99 o 4 2 0 2264.36 2387.90 33.79 o 5 2 0 59172.00 63880.33 499.81 o 6 2 0 5864.00 6148.48 42.68 o 7 2 0 4197.66 3721.35 31.87 o 8 2 0 2.98 -0.51 9.79 o 9 2 0 14988.47 16091.11 105.40 o 10 2 0 609.30 528.58 22.12 o 11 2 0 132.57 107.41 9.47 o 12 2 0 585.26 486.10 17.06 o 13 2 0 134.62 130.91 11.25 o 14 2 0 272.72 252.88 13.33 o 15 2 0 61.04 57.84 11.28 o 16 2 0 167.54 128.93 12.82 o 17 2 0 503.91 483.25 21.59 o 18 2 0 56.59 42.70 13.28 o 19 2 0 585.95 582.49 27.41 o 20 2 0 96.36 106.33 18.34 o 21 2 0 243.89 261.30 22.47 o 22 2 0 484.84 524.88 33.72 o 23 2 0 1046.75 1076.56 39.24 o 24 2 0 1.33 -8.10 19.59 o 1 3 0 528.40 650.50 10.63 o 2 3 0 8742.63 9101.93 64.99 o 3 3 0 6186.61 6369.36 76.70 o 4 3 0 2147.84 1939.92 39.72 o 5 3 0 2524.39 2621.70 29.54 o 6 3 0 90.14 48.45 7.30 o 7 3 0 2012.08 2052.06 20.17 o 8 3 0 4294.62 4245.08 31.57 o 9 3 0 2476.89 2380.98 25.87 o 10 3 0 2406.32 2484.04 28.43 o 11 3 0 525.19 517.87 15.10 o 12 3 0 5288.94 5224.80 43.91 o 13 3 0 2457.32 2410.72 27.98 o 14 3 0 3122.94 3105.87 33.09 o 15 3 0 401.88 375.80 18.98 o 16 3 0 1864.67 1905.15 31.28 o 17 3 0 1845.18 1799.78 32.66 o 18 3 0 706.48 648.57 26.03 o 19 3 0 55.03 48.67 15.34 o 20 3 0 347.03 304.45 19.99 o 21 3 0 0.46 -13.15 17.72 o 22 3 0 260.40 233.46 26.16 o 23 3 0 52.89 3.96 21.45 o 0 4 0 17159.00 18561.78 165.30 o 1 4 0 4240.61 4439.87 33.07 o 2 4 0 14618.31 14448.27 98.01 o 3 4 0 2966.98 3118.06 43.90 o 4 4 0 10901.94 11300.87 93.04 o 5 4 0 20.26 19.52 6.35 o 6 4 0 11653.72 11704.26 90.51 o 7 4 0 23.68 25.03 9.15 o 8 4 0 4809.72 4797.11 37.52 o 9 4 0 862.92 871.98 20.09 o 10 4 0 11.68 -4.29 8.51 o 11 4 0 888.37 790.65 16.42 o 12 4 0 504.81 406.10 16.49 o 13 4 0 24.10 12.26 12.15 o 14 4 0 764.73 778.33 24.05 o 15 4 0 13.42 9.10 13.75 o 16 4 0 0.86 -14.20 14.20 o 17 4 0 314.44 257.24 20.60 o 18 4 0 786.55 800.76 32.38 o 19 4 0 21.06 42.68 17.42 o 20 4 0 413.75 427.96 48.52 o 21 4 0 76.37 14.67 20.26 o 22 4 0 475.51 448.60 29.37 o 23 4 0 1.29 10.06 23.96 o 1 5 0 647.66 625.90 15.50 o 2 5 0 603.87 589.22 12.47 o 3 5 0 144.92 131.93 11.71 o 4 5 0 59.59 38.82 9.64 o 5 5 0 1320.25 1267.99 21.56 o 6 5 0 1023.52 981.32 19.91 o 7 5 0 3520.26 3570.13 37.95 o 8 5 0 382.48 369.59 18.82 o 9 5 0 7756.18 7757.65 61.21 o 10 5 0 290.37 266.57 14.89 o 11 5 0 2342.42 2322.52 30.98 o 12 5 0 478.34 454.53 19.88 o 13 5 0 1499.21 1557.32 28.50 o 14 5 0 511.41 510.10 23.42 o 15 5 0 383.64 410.63 20.72 o 16 5 0 530.13 564.78 27.01 o 17 5 0 1162.15 1147.02 33.26 o 18 5 0 136.73 137.08 26.82 o 19 5 0 566.16 566.68 33.54 o 20 5 0 6.35 8.24 25.61 o 21 5 0 215.41 206.09 31.83 o 0 6 0 2924.45 2883.47 46.62 o 1 6 0 5748.63 5648.67 46.55 o 2 6 0 5280.61 5237.74 49.08 o 3 6 0 4520.70 4474.81 46.82 o 4 6 0 159.10 177.46 15.05 o 5 6 0 4280.94 4197.57 46.32 o 6 6 0 452.61 427.84 25.82 o 7 6 0 766.05 722.45 26.29 o 8 6 0 558.51 544.19 24.43 o 9 6 0 1752.44 1702.61 33.23 o 10 6 0 11.24 -17.40 17.40 o 11 6 0 407.11 407.45 25.88 o 12 6 0 741.28 744.67 32.35 o 13 6 0 265.03 249.97 22.30 o 14 6 0 9.60 -26.98 26.98 o 15 6 0 19.10 30.70 20.76 o 16 6 0 69.73 65.24 21.84 o 17 6 0 344.84 322.87 32.09 o 18 6 0 5.27 0.55 25.94 o 19 6 0 455.15 463.65 33.94 o 20 6 0 101.66 138.66 34.26 o 1 7 0 2339.67 2220.04 41.66 o 2 7 0 96.26 120.50 20.37 o 3 7 0 1060.21 1042.53 26.22 o 4 7 0 23.83 26.37 14.63 o 5 7 0 134.88 137.40 18.96 o 6 7 0 533.66 534.12 29.45 o 7 7 0 677.90 652.98 31.78 o 8 7 0 1213.48 1163.00 36.60 o 9 7 0 847.20 859.20 35.35 o 10 7 0 1850.51 1862.13 47.98 o 11 7 0 1732.16 1790.98 58.97 o 12 7 0 1522.39 1632.05 48.25 o 13 7 0 495.33 398.26 32.39 o 14 7 0 1863.79 1964.19 55.30 o 15 7 0 215.60 231.38 29.80 o 16 7 0 518.25 541.23 59.21 o 17 7 0 0.22 -23.91 27.62 o 18 7 0 148.84 97.05 35.28 o 0 8 0 7779.60 7505.65 115.47 o 1 8 0 353.84 386.05 29.04 o 2 8 0 1158.01 1118.24 37.39 o 3 8 0 1888.76 1918.24 49.26 o 4 8 0 2501.83 2454.88 62.58 o 5 8 0 679.59 673.65 47.85 o 6 8 0 470.73 509.28 39.27 o 7 8 0 927.46 934.07 38.21 o 8 8 0 79.26 102.31 21.44 o 9 8 0 134.48 91.54 22.31 o 10 8 0 136.60 115.27 25.93 o 11 8 0 23.95 18.70 25.06 o 12 8 0 20.18 8.89 25.25 o 13 8 0 8.81 41.19 26.79 o 14 8 0 176.87 147.48 29.69 o 15 8 0 0.15 8.13 27.41 o 16 8 0 22.90 29.25 28.77 o 1 9 0 43.57 46.16 23.76 o 2 9 0 1.51 -26.02 26.02 o 3 9 0 119.15 122.36 33.64 o 4 9 0 71.68 59.48 39.68 o 5 9 0 1110.15 1146.84 57.09 o 6 9 0 436.72 465.72 40.47 o 7 9 0 604.15 697.21 78.09 o 8 9 0 281.36 354.88 39.62 o 9 9 0 87.48 28.61 34.34 o 10 9 0 38.73 89.10 43.68 o 11 9 0 699.90 586.70 58.32 o 12 9 0 44.69 29.31 43.22 o 0 10 0 1051.11 1172.98 139.42 o 1 10 0 196.36 226.22 33.52 o 2 10 0 202.59 231.05 39.80 o 3 10 0 291.15 272.86 40.72 o 4 10 0 191.79 147.44 38.06 o 5 10 0 451.94 602.86 67.21 o 6 10 0 270.89 338.65 44.20 o 7 10 0 286.09 311.66 42.33 o -25 0 1 8.77 26.86 31.26 o -23 0 1 178.49 212.70 30.56 o -21 0 1 2.16 -22.07 23.28 o -19 0 1 87.64 30.56 28.19 o -17 0 1 864.39 772.41 39.61 o -15 0 1 1600.25 1487.59 45.16 o -13 0 1 7277.10 7279.87 94.13 o -11 0 1 7830.81 8109.36 97.31 o -9 0 1 1862.63 1731.99 33.99 o -7 0 1 12826.79 12675.51 134.81 o -5 0 1 5948.58 5616.74 63.44 o -3 0 1 22141.62 22950.33 197.88 o 1 0 1 718.33 781.95 7.63 o 3 0 1 9250.44 9876.21 88.54 o 5 0 1 67.48 23.30 8.72 o 7 0 1 908.33 900.25 34.73 o 9 0 1 3350.22 3251.08 96.41 o 11 0 1 564.22 545.49 26.54 o 13 0 1 2621.47 2639.96 41.18 o 15 0 1 12003.96 12217.36 195.42 o 17 0 1 5679.99 5606.46 133.07 o 19 0 1 3107.98 3195.66 67.69 o 21 0 1 597.92 680.30 68.63 o 23 0 1 407.57 465.60 51.52 o -25 1 1 654.89 679.19 35.34 o -24 1 1 305.79 309.64 23.88 o -23 1 1 437.07 491.02 29.31 o -22 1 1 969.03 1023.94 35.36 o -21 1 1 600.28 674.86 36.00 o -20 1 1 441.78 412.62 24.65 o -19 1 1 678.87 727.25 30.26 o -18 1 1 3150.45 3111.53 44.49 o -17 1 1 1442.54 1345.68 33.92 o -16 1 1 1290.75 1196.77 26.86 o -15 1 1 3189.47 3036.57 36.77 o -14 1 1 865.39 817.44 26.62 o -13 1 1 2162.14 2121.12 28.47 o -12 1 1 1635.01 1585.40 23.84 o -11 1 1 2423.83 2443.65 30.26 o -10 1 1 390.70 433.60 16.99 o -9 1 1 28.46 21.83 8.60 o -8 1 1 3955.44 4057.71 37.72 o -7 1 1 513.98 441.68 13.99 o -6 1 1 7218.17 7435.31 58.14 o -5 1 1 17239.78 18276.62 131.40 o -4 1 1 2762.49 2839.93 23.13 o -3 1 1 7722.36 7893.70 52.97 o -2 1 1 9824.20 10103.65 62.20 o -1 1 1 15434.98 15551.93 106.31 o 0 1 1 8515.86 8693.54 87.18 o 1 1 1 17078.70 17270.49 92.88 o 2 1 1 4916.27 5148.81 44.84 o 3 1 1 33783.30 35468.34 192.65 o 4 1 1 89568.36 93789.52 573.32 o 5 1 1 7879.46 7855.41 56.38 o 6 1 1 227.59 185.38 9.32 o 7 1 1 6755.79 6333.30 48.44 o 8 1 1 20080.47 20420.54 139.64 o 9 1 1 6667.02 6542.37 51.98 o 10 1 1 4438.38 4474.26 40.13 o 11 1 1 261.75 256.29 15.23 o 12 1 1 3834.35 3878.96 38.64 o 13 1 1 114.13 157.38 13.44 o 14 1 1 1813.82 1770.94 28.60 o 15 1 1 142.26 155.99 13.86 o 16 1 1 118.80 83.19 12.78 o 17 1 1 568.71 580.42 24.86 o 18 1 1 157.14 121.37 15.63 o 19 1 1 17.62 -7.88 14.28 o 20 1 1 230.48 221.04 18.17 o 21 1 1 17.22 -7.71 15.73 o 22 1 1 4.81 -1.73 17.99 o 23 1 1 192.39 186.67 20.42 o 24 1 1 106.61 120.64 20.47 o -24 2 1 46.37 48.07 20.21 o -23 2 1 13.71 24.45 19.22 o -22 2 1 5.42 3.63 18.23 o -21 2 1 624.74 738.21 37.26 o -20 2 1 12.55 15.96 16.77 o -19 2 1 41.59 38.97 15.70 o -18 2 1 440.46 385.78 24.29 o -17 2 1 233.90 214.82 14.51 o -16 2 1 1491.56 1454.06 27.01 o -15 2 1 75.95 68.19 12.07 o -14 2 1 2932.85 2882.78 37.72 o -13 2 1 68.88 59.09 10.94 o -12 2 1 4017.03 4034.65 39.06 o -11 2 1 434.62 277.08 13.91 o -10 2 1 7157.01 6693.53 62.59 o -9 2 1 946.88 818.92 22.19 o -8 2 1 25058.52 25822.92 173.12 o -7 2 1 13162.92 14218.57 98.12 o -6 2 1 29096.79 30787.86 178.08 o -5 2 1 794.97 766.28 9.60 o -4 2 1 11806.03 11733.96 79.11 o -3 2 1 284.17 303.32 9.42 o -2 2 1 151.43 106.69 6.10 o -1 2 1 236.51 264.20 7.20 o 0 2 1 4542.35 4587.09 33.30 o 1 2 1 433.37 447.68 16.24 o 2 2 1 14622.14 15259.53 88.55 o 3 2 1 3.22 19.38 4.28 o 4 2 1 1632.25 1825.25 15.24 o 5 2 1 32.75 31.79 6.75 o 6 2 1 694.55 796.11 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133.41 8.17 o -8 3 1 328.75 391.79 10.08 o -7 3 1 272.30 297.43 9.63 o -6 3 1 1088.96 1099.12 16.68 o -5 3 1 5490.44 6209.22 69.21 o -4 3 1 1434.35 1305.58 13.18 o -3 3 1 1961.94 1905.17 20.16 o -2 3 1 1695.83 1674.05 24.90 o -1 3 1 19610.04 20614.75 161.01 o 0 3 1 2623.92 2692.76 26.96 o 1 3 1 19320.55 19847.42 160.15 o 2 3 1 10339.28 10247.08 103.86 o 3 3 1 26749.10 28309.79 254.94 o 4 3 1 4691.50 5021.44 38.43 o 5 3 1 14128.91 14858.38 109.96 o 6 3 1 2511.60 2391.60 33.02 o 7 3 1 9305.21 9737.91 61.71 o 8 3 1 2935.48 3128.65 30.27 o 9 3 1 4875.15 5082.84 40.39 o 10 3 1 3044.11 3081.69 33.42 o 11 3 1 2499.73 2406.48 29.79 o 12 3 1 2598.27 2639.21 31.04 o 13 3 1 3632.14 3778.77 50.86 o 14 3 1 2.17 -11.67 11.67 o 15 3 1 945.04 907.70 24.65 o 16 3 1 1452.46 1371.79 28.50 o 17 3 1 97.24 74.65 14.55 o 18 3 1 658.35 601.25 29.43 o 19 3 1 82.05 87.85 16.05 o 20 3 1 54.46 31.68 18.51 o 21 3 1 127.04 92.31 20.49 o 22 3 1 235.04 227.69 24.49 o 23 3 1 34.18 24.79 27.36 o -23 4 1 85.23 40.20 24.02 o -22 4 1 1.77 -18.40 18.40 o -21 4 1 0.03 9.18 18.52 o -20 4 1 3.47 4.12 17.54 o -19 4 1 835.42 810.01 32.46 o -18 4 1 79.50 75.18 16.97 o -17 4 1 48.12 23.61 18.05 o -16 4 1 562.16 559.66 30.00 o -15 4 1 417.83 416.35 21.21 o -14 4 1 343.42 283.98 17.31 o -13 4 1 2843.93 2775.42 34.41 o -12 4 1 10.91 23.31 9.04 o -11 4 1 2664.96 2673.92 26.19 o -10 4 1 209.81 198.61 14.87 o -9 4 1 12723.55 12677.69 82.88 o -8 4 1 317.27 303.59 12.03 o -7 4 1 8295.49 8609.57 58.76 o -6 4 1 371.81 355.42 11.83 o -5 4 1 8931.34 8973.23 76.95 o -4 4 1 2887.44 2987.90 31.20 o -3 4 1 5196.93 5549.84 46.23 o -2 4 1 760.59 719.80 11.48 o -1 4 1 7265.04 7533.97 55.16 o 0 4 1 489.22 487.75 12.09 o 1 4 1 4232.85 4253.94 34.34 o 2 4 1 0.39 -4.81 7.00 o 3 4 1 94.76 117.99 12.29 o 4 4 1 6.03 10.67 6.76 o 5 4 1 4082.88 4216.59 38.36 o 6 4 1 7.80 10.08 6.39 o 7 4 1 74.75 67.29 8.60 o 8 4 1 46.03 44.17 9.05 o 9 4 1 357.58 330.48 19.23 o 10 4 1 125.52 92.36 8.12 o 11 4 1 3330.68 3367.56 30.76 o 12 4 1 47.62 68.35 11.06 o 13 4 1 3673.03 3703.41 40.52 o 14 4 1 459.41 474.82 22.37 o 15 4 1 650.01 658.12 30.20 o 16 4 1 445.41 414.13 23.12 o 17 4 1 3397.23 3543.49 47.58 o 18 4 1 152.76 153.08 18.91 o 19 4 1 249.00 239.21 22.57 o 20 4 1 17.22 26.11 18.16 o 21 4 1 918.25 947.40 37.98 o 22 4 1 2.57 -17.89 19.56 o -22 5 1 147.82 130.53 34.71 o -21 5 1 215.74 240.99 30.54 o -20 5 1 1517.32 1589.97 52.24 o -19 5 1 388.06 333.29 25.78 o -18 5 1 442.38 392.03 25.31 o -17 5 1 246.05 270.39 19.63 o -16 5 1 959.97 925.52 27.91 o -15 5 1 764.93 697.23 27.09 o -14 5 1 824.55 790.79 35.76 o -13 5 1 17.65 -6.06 12.35 o -12 5 1 879.66 846.39 22.81 o -11 5 1 16.13 9.59 11.13 o -10 5 1 1729.24 1655.67 26.94 o -9 5 1 3.83 -10.54 10.54 o -8 5 1 2295.11 2103.75 29.14 o -7 5 1 117.18 107.20 12.80 o -6 5 1 15.84 13.29 7.80 o -5 5 1 492.72 453.56 13.14 o -4 5 1 6647.58 6752.24 53.96 o -3 5 1 592.87 482.53 14.02 o -2 5 1 2652.70 2690.32 28.29 o -1 5 1 1268.76 1226.35 16.35 o 0 5 1 3551.68 3563.54 31.67 o 1 5 1 1584.72 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