#------------------------------------------------------------------------------ #$Date: 2023-07-06 04:56:09 +0300 (Thu, 06 Jul 2023) $ #$Revision: 285018 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/21/2312145.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_2312145 _cell_angle_alpha 90.000 _cell_angle_beta 112.659 _cell_angle_gamma 90.000 _cell_length_a 16.4240 _cell_length_b 16.8761 _cell_length_c 18.2646 _exptl_crystal_F_000 1864.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file dv3023dkz2sup3.hkl _cod_data_source_block dkz2 _shelx_title ' dkz2_2021_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 533.50 _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 15400.64 16490.61 39.82 o 4 0 0 54304.42 56663.77 2079.45 o 6 0 0 43239.85 47395.95 1278.30 o 8 0 0 9271.72 10300.82 155.44 o 10 0 0 11337.73 11417.92 81.04 o 12 0 0 12611.73 12564.72 194.57 o 14 0 0 2454.01 2230.18 95.01 o 16 0 0 2646.99 2404.95 53.84 o 18 0 0 329.21 388.92 60.71 o 2 1 0 2936.56 3070.03 70.74 o 3 1 0 4300.30 4071.19 48.20 o 4 1 0 476.64 524.24 20.09 o 5 1 0 148.21 215.85 14.37 o 6 1 0 7513.29 7589.97 55.45 o 7 1 0 344.61 366.32 22.59 o 8 1 0 313.76 328.16 25.66 o 9 1 0 115.23 156.55 17.26 o 10 1 0 154.84 463.92 27.35 o 11 1 0 179.69 249.40 23.87 o 12 1 0 707.83 718.89 39.98 o 13 1 0 1.77 63.66 25.83 o 14 1 0 5141.99 5111.90 39.91 o 15 1 0 0.75 66.45 28.97 o 16 1 0 294.02 340.98 37.78 o 17 1 0 43.46 30.62 36.83 o 18 1 0 61.80 47.79 41.37 o 0 2 0 157510.33 178774.39 102.00 o 1 2 0 3720.87 4287.57 51.52 o 2 2 0 1249.99 1491.08 50.58 o 3 2 0 2138.63 2052.57 53.39 o 4 2 0 15814.63 14928.98 167.04 o 5 2 0 7316.99 7408.37 91.71 o 6 2 0 23755.60 23323.89 345.64 o 7 2 0 182.99 197.28 15.02 o 8 2 0 1258.44 1757.14 66.65 o 9 2 0 132.59 120.87 14.30 o 10 2 0 10687.99 11141.62 65.32 o 11 2 0 2811.03 2822.74 33.20 o 12 2 0 1237.33 1260.96 50.02 o 13 2 0 515.29 515.89 40.89 o 14 2 0 279.20 423.81 58.18 o 15 2 0 2745.36 2659.84 82.39 o 16 2 0 1551.54 1521.00 38.10 o 17 2 0 15.31 41.36 36.06 o 18 2 0 2304.47 2222.50 58.13 o 1 3 0 12427.51 13344.21 386.11 o 2 3 0 66715.83 62468.66 2375.27 o 3 3 0 3578.09 4045.59 122.83 o 4 3 0 1946.29 1719.82 69.48 o 5 3 0 199.35 266.33 8.26 o 6 3 0 335.05 443.45 14.02 o 7 3 0 157.88 355.97 80.87 o 8 3 0 11317.86 10897.33 174.38 o 9 3 0 223.71 351.29 27.28 o 10 3 0 978.14 807.72 63.57 o 11 3 0 3802.14 3796.95 70.99 o 12 3 0 235.60 286.86 23.62 o 13 3 0 3870.06 3762.24 106.53 o 14 3 0 4672.07 4392.56 106.18 o 15 3 0 227.19 236.39 29.64 o 16 3 0 623.69 616.34 41.59 o 17 3 0 65.06 77.69 35.55 o 18 3 0 2.53 21.64 40.27 o 0 4 0 47081.77 43107.42 2260.04 o 1 4 0 31208.17 32412.05 683.83 o 2 4 0 415.96 547.47 21.20 o 3 4 0 1502.88 1909.48 41.80 o 4 4 0 2069.38 1865.00 22.29 o 5 4 0 12236.86 12248.92 403.85 o 6 4 0 35810.10 34229.36 801.54 o 7 4 0 11180.29 10983.30 145.86 o 8 4 0 2212.09 2211.87 26.56 o 9 4 0 6254.25 6571.83 156.48 o 10 4 0 11946.50 11599.03 597.85 o 11 4 0 960.02 1000.00 26.52 o 12 4 0 13.71 9.02 22.72 o 13 4 0 1926.26 1761.10 56.22 o 14 4 0 125.86 123.17 27.46 o 15 4 0 2268.95 2151.24 36.70 o 16 4 0 903.14 791.66 36.00 o 17 4 0 91.05 101.88 34.38 o 18 4 0 937.42 954.61 42.12 o 1 5 0 2.18 65.69 9.17 o 2 5 0 2100.94 1779.86 53.21 o 3 5 0 179.06 183.68 7.01 o 4 5 0 5262.40 5177.78 75.58 o 5 5 0 6975.85 6979.24 229.96 o 6 5 0 1761.51 2110.69 80.42 o 7 5 0 665.57 749.87 22.41 o 8 5 0 2741.58 2477.73 25.56 o 9 5 0 823.30 815.29 26.55 o 10 5 0 4247.42 4666.41 399.96 o 11 5 0 826.53 1054.43 51.33 o 12 5 0 3424.26 3464.83 45.03 o 13 5 0 1172.13 1343.21 77.39 o 14 5 0 1118.58 1180.42 63.48 o 15 5 0 837.99 768.08 96.35 o 16 5 0 454.32 446.51 34.94 o 17 5 0 508.82 495.68 36.82 o 18 5 0 162.39 194.32 38.42 o 0 6 0 31073.42 30837.39 284.51 o 1 6 0 28251.18 25607.01 814.01 o 2 6 0 9198.88 9976.04 285.97 o 3 6 0 2253.00 2437.00 63.17 o 4 6 0 257.84 193.39 17.56 o 5 6 0 15732.80 15216.37 528.02 o 6 6 0 26114.42 27096.93 534.54 o 7 6 0 7043.89 6133.18 223.01 o 8 6 0 3001.79 3139.20 172.91 o 9 6 0 6089.57 6057.37 44.01 o 10 6 0 5862.45 6107.64 82.61 o 11 6 0 5823.25 6028.81 222.07 o 12 6 0 337.32 518.26 94.03 o 13 6 0 188.24 213.39 25.28 o 14 6 0 2677.28 2461.19 51.31 o 15 6 0 1054.38 1120.05 33.67 o 16 6 0 295.13 334.60 32.98 o 17 6 0 790.99 806.39 38.27 o 18 6 0 1297.47 1192.54 62.67 o 1 7 0 2488.37 2265.15 47.84 o 2 7 0 4244.91 4339.72 67.16 o 3 7 0 9350.87 8751.16 109.36 o 4 7 0 34.54 60.67 13.63 o 5 7 0 9829.92 8802.53 278.89 o 6 7 0 2310.23 2197.88 64.93 o 7 7 0 9084.13 8872.68 495.27 o 8 7 0 7.56 24.93 14.34 o 9 7 0 171.56 177.34 32.25 o 10 7 0 698.65 935.45 31.44 o 11 7 0 439.86 564.95 292.72 o 12 7 0 2506.65 2514.76 61.44 o 13 7 0 1630.92 1603.64 89.85 o 14 7 0 856.92 806.09 32.52 o 15 7 0 669.58 621.58 29.32 o 16 7 0 3.31 10.87 33.44 o 17 7 0 397.49 426.51 39.65 o 0 8 0 64491.54 69664.72 3339.24 o 1 8 0 28988.69 26261.66 472.17 o 2 8 0 234.84 568.55 33.93 o 3 8 0 4370.76 4480.19 87.88 o 4 8 0 4459.97 4077.36 78.96 o 5 8 0 6133.86 5527.35 88.73 o 6 8 0 101.15 314.30 48.03 o 7 8 0 11313.45 10418.24 441.79 o 8 8 0 10220.07 9550.26 454.12 o 9 8 0 5647.48 5636.64 133.67 o 10 8 0 2383.67 2227.20 35.28 o 11 8 0 6348.91 6724.85 283.64 o 12 8 0 2498.87 2500.83 256.19 o 13 8 0 1212.06 1185.85 65.39 o 14 8 0 772.58 694.70 77.37 o 15 8 0 563.76 592.67 48.52 o 16 8 0 329.32 339.36 38.14 o 17 8 0 1278.21 1193.33 91.04 o 1 9 0 4.00 33.40 11.28 o 2 9 0 1733.51 1519.00 71.23 o 3 9 0 7273.38 7381.11 79.66 o 4 9 0 99.08 78.49 11.25 o 5 9 0 53.64 90.93 11.77 o 6 9 0 2071.70 2199.50 71.27 o 7 9 0 516.23 595.93 14.49 o 8 9 0 138.49 112.52 14.49 o 9 9 0 1296.77 1398.56 43.95 o 10 9 0 41.00 45.87 20.23 o 11 9 0 453.23 355.40 29.26 o 12 9 0 658.78 656.13 67.91 o 13 9 0 3136.70 3220.80 51.07 o 14 9 0 444.03 349.65 38.47 o 15 9 0 442.74 416.25 31.31 o 16 9 0 15.06 31.18 42.88 o 17 9 0 76.93 117.19 50.68 o 0 10 0 679.55 802.01 34.41 o 1 10 0 27549.27 28742.78 615.91 o 2 10 0 104.95 113.08 14.17 o 3 10 0 2838.36 2786.59 95.85 o 4 10 0 707.00 619.81 17.39 o 5 10 0 22946.29 22858.96 325.40 o 6 10 0 2779.30 2532.06 120.10 o 7 10 0 5502.74 5636.29 126.20 o 8 10 0 4617.55 4116.17 229.49 o 9 10 0 522.30 495.23 39.87 o 10 10 0 78.83 112.81 17.84 o 11 10 0 9049.99 8995.91 243.99 o 12 10 0 28.79 73.45 55.71 o 13 10 0 1892.74 1591.95 109.71 o 14 10 0 953.25 828.25 49.50 o 15 10 0 984.15 973.56 29.46 o 16 10 0 128.13 131.46 31.55 o 1 11 0 4842.05 5283.87 122.47 o 2 11 0 48.74 73.95 20.64 o 3 11 0 10508.57 11638.34 216.65 o 4 11 0 60.34 91.73 13.42 o 5 11 0 419.60 458.88 17.63 o 6 11 0 458.40 434.63 24.40 o 7 11 0 311.20 360.68 15.41 o 8 11 0 290.47 280.94 30.02 o 9 11 0 5591.57 5362.07 278.07 o 10 11 0 5.25 12.58 17.22 o 11 11 0 1453.49 1534.06 288.36 o 12 11 0 1805.94 1721.66 72.12 o 13 11 0 3533.49 3643.31 115.11 o 14 11 0 37.65 32.28 24.16 o 15 11 0 680.05 634.25 60.58 o 16 11 0 33.90 93.59 35.24 o 0 12 0 3010.73 2779.37 100.43 o 1 12 0 8239.40 8401.44 244.43 o 2 12 0 53.32 76.38 15.03 o 3 12 0 155.90 121.48 16.74 o 4 12 0 600.96 720.91 31.56 o 5 12 0 11637.81 11510.04 123.83 o 6 12 0 347.85 349.85 15.84 o 7 12 0 6957.11 6511.13 249.02 o 8 12 0 2312.05 2173.40 107.90 o 9 12 0 55.72 189.01 47.85 o 10 12 0 1048.03 1008.18 72.40 o 11 12 0 8879.84 8295.84 460.39 o 12 12 0 81.20 64.05 27.93 o 13 12 0 1402.71 1164.43 130.48 o 14 12 0 266.01 263.19 23.49 o 15 12 0 604.77 545.05 52.33 o 1 13 0 137.08 226.77 16.99 o 2 13 0 1612.05 1690.47 49.31 o 3 13 0 8676.12 8675.63 175.71 o 4 13 0 370.36 376.41 17.77 o 5 13 0 13.79 51.33 16.70 o 6 13 0 144.24 137.09 16.84 o 7 13 0 98.24 95.97 16.08 o 8 13 0 298.19 247.58 18.13 o 9 13 0 3497.42 3132.49 174.28 o 10 13 0 1.80 26.02 18.43 o 11 13 0 1.39 17.20 27.31 o 12 13 0 628.11 536.47 20.29 o 13 13 0 2112.66 2099.74 87.92 o 14 13 0 1189.63 1013.43 96.68 o 0 14 0 21143.98 21060.24 543.53 o 1 14 0 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105.22 o 7 16 0 2820.29 2768.49 112.48 o 8 16 0 38.47 62.01 16.38 o 9 16 0 14.88 89.83 29.19 o 10 16 0 1858.35 1720.32 188.14 o 11 16 0 1488.84 1378.38 103.40 o 12 16 0 66.38 34.88 85.18 o 1 17 0 25.80 -0.69 25.17 o 2 17 0 111.04 128.63 24.52 o 3 17 0 3024.35 3191.20 35.09 o 4 17 0 3650.81 3610.61 95.95 o 5 17 0 4.67 92.02 22.53 o 6 17 0 741.04 777.03 25.35 o 7 17 0 522.25 452.20 29.55 o 8 17 0 1019.73 881.06 58.23 o 9 17 0 1085.94 1048.38 70.86 o 10 17 0 827.94 762.20 104.79 o 11 17 0 195.82 212.03 82.91 o 0 18 0 1316.53 1459.27 45.20 o 1 18 0 1094.35 1320.65 47.44 o 2 18 0 2216.50 2287.67 37.26 o 3 18 0 13.01 9.64 27.96 o 4 18 0 1110.88 1174.57 30.18 o 5 18 0 979.80 1172.04 48.55 o 6 18 0 2436.89 2380.77 42.72 o 7 18 0 1230.06 1277.05 82.69 o 8 18 0 658.30 593.01 46.62 o 9 18 0 1080.76 1038.50 76.08 o 1 19 0 543.20 562.57 30.31 o 2 19 0 967.41 1084.64 34.30 o 3 19 0 140.29 193.21 31.44 o 4 19 0 1739.98 1842.63 63.43 o 5 19 0 217.47 215.68 40.49 o 6 19 0 430.15 450.88 27.15 o 7 19 0 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39.93 o -13 1 1 2652.36 2731.03 51.63 o -12 1 1 503.20 516.06 26.47 o -11 1 1 7282.48 7785.82 155.27 o -10 1 1 35.68 64.92 26.19 o -9 1 1 1575.87 1512.58 40.54 o -8 1 1 96.48 140.53 13.19 o -7 1 1 102.48 291.97 52.29 o -6 1 1 3377.25 3553.98 41.70 o -5 1 1 5140.18 5829.25 168.20 o -4 1 1 13798.17 12946.19 223.41 o -3 1 1 4365.00 4983.41 145.45 o -2 1 1 2641.69 2802.23 61.48 o 1 1 1 90699.61 99170.70 88.72 o 2 1 1 4757.03 4603.63 108.67 o 3 1 1 13509.71 14046.71 43.31 o 4 1 1 494.24 623.23 9.08 o 5 1 1 6976.69 7257.51 88.77 o 6 1 1 1086.00 1120.88 50.62 o 7 1 1 12910.32 12582.41 141.92 o 8 1 1 62.63 57.45 14.06 o 9 1 1 1163.30 1112.73 66.10 o 10 1 1 857.83 838.83 29.88 o 11 1 1 13.65 87.14 20.34 o 12 1 1 165.96 240.58 24.01 o 13 1 1 15645.59 15704.63 122.01 o 14 1 1 2763.72 2596.00 55.41 o 15 1 1 1627.12 1550.63 44.42 o 16 1 1 517.09 496.15 39.79 o 17 1 1 960.80 956.17 41.56 o 18 1 1 109.06 111.62 47.30 o -19 2 1 4493.13 4031.43 78.39 o -18 2 1 437.77 381.09 46.64 o -17 2 1 5.21 8.67 34.85 o -16 2 1 4.62 5.22 31.73 o -15 2 1 103.43 99.60 28.72 o -14 2 1 420.16 499.04 28.01 o -13 2 1 4600.53 4348.28 65.95 o -12 2 1 1249.10 1266.75 36.35 o -11 2 1 3943.77 4157.95 102.17 o -10 2 1 230.26 231.34 19.44 o -9 2 1 1942.36 1795.05 47.54 o -8 2 1 29.02 92.56 18.91 o -7 2 1 16577.29 16653.60 202.03 o -6 2 1 5616.46 5803.91 124.40 o -5 2 1 15730.22 15624.99 425.94 o -4 2 1 463.20 478.48 12.96 o -3 2 1 3935.41 3520.73 63.22 o -2 2 1 5351.17 5549.81 172.81 o -1 2 1 5596.19 5701.51 33.88 o 0 2 1 28256.10 31774.19 2043.29 o 1 2 1 73692.98 98795.56 11968.61 o 2 2 1 65.48 86.24 11.45 o 3 2 1 2360.34 2274.11 48.64 o 4 2 1 5864.06 5801.60 124.63 o 5 2 1 18783.21 17693.76 56.53 o 6 2 1 41.46 9.69 9.08 o 7 2 1 10667.41 10279.41 142.56 o 8 2 1 1093.75 1089.89 39.51 o 9 2 1 5385.02 5325.22 101.34 o 10 2 1 1539.75 1508.02 74.75 o 11 2 1 9389.78 9400.34 113.14 o 12 2 1 1322.01 1420.77 55.76 o 13 2 1 3799.25 3828.24 174.05 o 14 2 1 41.87 107.49 28.72 o 15 2 1 5478.33 5408.86 157.22 o 16 2 1 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