#------------------------------------------------------------------------------ #$Date: 2023-07-06 04:56:09 +0300 (Thu, 06 Jul 2023) $ #$Revision: 285018 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/21/2312146.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_2312146 _cell_angle_alpha 90.000 _cell_angle_beta 91.466 _cell_angle_gamma 90.000 _cell_length_a 9.6433 _cell_length_b 29.0546 _cell_length_c 14.5665 _exptl_crystal_F_000 1640.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file dv3023dkz1sup2.hkl _cod_data_source_block dkz1 _shelx_title ' dkz1_2021_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 311.54 _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 81978.70 89994.69 1126.19 o 4 0 0 4857.91 6450.60 199.13 o 6 0 0 18858.90 18762.51 110.12 o 8 0 0 2762.64 2838.08 31.53 o 10 0 0 1899.37 1821.49 37.12 o 12 0 0 265.95 333.01 43.51 o 1 1 0 1705.98 1214.09 8.65 o 2 1 0 832.58 1197.59 19.61 o 3 1 0 112.11 253.98 5.44 o 4 1 0 2786.54 3039.78 34.99 o 5 1 0 303.16 228.31 9.05 o 6 1 0 5413.90 4970.24 42.91 o 7 1 0 41.17 17.38 14.25 o 8 1 0 121.86 127.95 15.91 o 9 1 0 519.58 561.79 21.52 o 10 1 0 2.61 16.96 19.31 o 11 1 0 30.46 33.39 19.87 o 12 1 0 39.22 61.37 23.88 o 1 2 0 97057.55 106987.31 1231.49 o 2 2 0 1267.30 1933.95 29.76 o 3 2 0 11971.59 11048.30 61.83 o 4 2 0 6.43 3.98 6.94 o 5 2 0 9784.17 9259.80 85.43 o 6 2 0 3427.70 2841.20 34.84 o 7 2 0 2814.15 2615.25 35.31 o 8 2 0 3959.53 4001.05 25.28 o 9 2 0 2722.68 2534.76 29.91 o 10 2 0 2227.47 2097.85 32.74 o 11 2 0 551.43 574.57 23.45 o 12 2 0 737.64 688.16 32.16 o 1 3 0 6162.51 6050.77 65.23 o 2 3 0 6908.80 7215.70 45.88 o 3 3 0 181.78 113.60 5.53 o 4 3 0 8180.59 7814.34 78.77 o 5 3 0 1126.41 1031.02 12.08 o 6 3 0 116.43 77.95 9.38 o 7 3 0 6224.42 5825.32 32.37 o 8 3 0 199.42 237.82 15.78 o 9 3 0 207.74 206.19 19.04 o 10 3 0 243.95 211.85 22.52 o 11 3 0 175.39 232.40 24.98 o 12 3 0 45.91 43.96 25.04 o 0 4 0 2720.01 3280.68 174.49 o 1 4 0 34987.14 32079.36 138.91 o 2 4 0 16736.02 17899.05 60.20 o 3 4 0 16682.85 16160.10 96.99 o 4 4 0 71.04 246.29 7.21 o 5 4 0 6340.86 5980.68 34.00 o 6 4 0 255.63 259.44 10.51 o 7 4 0 19250.86 18443.64 61.21 o 8 4 0 68.97 43.29 17.24 o 9 4 0 4641.49 4512.43 26.05 o 10 4 0 155.45 159.86 20.18 o 11 4 0 1777.92 1614.11 35.61 o 1 5 0 3.03 12.52 4.08 o 2 5 0 8767.79 9344.94 76.95 o 3 5 0 170.04 268.00 7.87 o 4 5 0 2594.21 2972.03 14.57 o 5 5 0 0.04 24.19 9.22 o 6 5 0 2745.44 3001.52 17.55 o 7 5 0 87.75 12.45 13.53 o 8 5 0 1111.14 1148.63 20.72 o 9 5 0 550.19 586.80 17.87 o 10 5 0 7.10 14.80 17.20 o 11 5 0 26.25 48.42 18.62 o 0 6 0 8513.31 6462.31 105.41 o 1 6 0 34665.49 31988.76 374.36 o 2 6 0 6269.55 6577.23 50.75 o 3 6 0 25000.07 24175.55 156.51 o 4 6 0 21383.35 20721.64 145.66 o 5 6 0 2552.01 2441.59 33.20 o 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o 7 9 0 167.29 276.46 16.99 o 8 9 0 0.45 -1.50 13.18 o 9 9 0 78.80 87.37 15.94 o 10 9 0 0.09 1.04 17.23 o 11 9 0 73.95 88.47 20.50 o 0 10 0 44555.88 42770.19 355.74 o 1 10 0 30473.93 34252.05 276.28 o 2 10 0 4965.28 4726.61 15.74 o 3 10 0 21653.71 20453.40 246.54 o 4 10 0 78.75 55.87 10.67 o 5 10 0 11946.23 11942.93 110.48 o 6 10 0 3805.96 3670.87 26.74 o 7 10 0 4299.85 4508.28 24.07 o 8 10 0 1840.74 1602.03 24.87 o 9 10 0 134.54 136.10 17.66 o 10 10 0 1314.89 1270.17 24.52 o 11 10 0 175.90 97.45 27.66 o 1 11 0 1346.88 1666.38 16.14 o 2 11 0 3400.68 2831.26 19.05 o 3 11 0 11.54 11.60 9.49 o 4 11 0 299.31 312.59 13.72 o 5 11 0 725.26 675.96 12.93 o 6 11 0 961.44 1047.94 29.26 o 7 11 0 782.42 833.48 16.07 o 8 11 0 0.26 0.97 13.22 o 9 11 0 7.41 7.10 16.23 o 10 11 0 43.07 13.75 21.73 o 11 11 0 9.60 19.68 20.71 o 0 12 0 12222.78 14231.36 84.26 o 1 12 0 9958.72 11445.49 49.78 o 2 12 0 9394.19 8830.92 78.61 o 3 12 0 7933.89 7978.54 37.00 o 4 12 0 3758.48 3478.46 24.08 o 5 12 0 4667.84 4971.11 31.53 o 6 12 0 1541.83 1585.34 22.85 o 7 12 0 5050.88 5752.46 66.23 o 8 12 0 52.49 59.51 14.41 o 9 12 0 2782.16 2858.79 26.44 o 10 12 0 115.98 120.03 18.23 o 11 12 0 883.05 734.12 26.72 o 1 13 0 492.25 394.61 8.43 o 2 13 0 1282.91 1054.53 15.87 o 3 13 0 1024.46 956.94 15.00 o 4 13 0 4874.57 4382.98 48.98 o 5 13 0 178.35 228.19 12.83 o 6 13 0 1164.31 920.63 15.92 o 7 13 0 1079.92 1204.07 20.79 o 8 13 0 110.16 136.85 17.08 o 9 13 0 3.29 11.93 15.58 o 10 13 0 172.16 172.17 22.19 o 11 13 0 94.91 87.81 20.36 o 0 14 0 1591.59 1774.67 16.53 o 1 14 0 1577.18 1788.50 18.89 o 2 14 0 5617.27 5826.98 49.67 o 3 14 0 2858.40 3095.48 16.72 o 4 14 0 2068.84 2388.26 41.99 o 5 14 0 1786.73 2018.34 21.58 o 6 14 0 2030.03 1767.87 19.95 o 7 14 0 781.92 964.40 24.78 o 8 14 0 3248.89 3418.81 58.75 o 9 14 0 0.72 -15.47 15.47 o 10 14 0 2498.06 2687.89 39.65 o 11 14 0 62.59 53.95 21.56 o 1 15 0 1007.67 1172.98 22.39 o 2 15 0 4724.02 4707.60 28.79 o 3 15 0 2759.40 2533.04 15.03 o 4 15 0 833.93 927.02 17.18 o 5 15 0 43.84 76.30 13.87 o 6 15 0 112.66 154.50 13.21 o 7 15 0 228.89 305.01 20.34 o 8 15 0 71.87 75.97 15.68 o 9 15 0 6.47 -3.05 18.88 o 10 15 0 16.23 13.87 19.13 o 0 16 0 8921.16 9377.11 29.52 o 1 16 0 7122.36 6506.83 87.06 o 2 16 0 19686.95 18801.42 101.48 o 3 16 0 205.68 170.49 9.48 o 4 16 0 13954.94 14408.70 84.32 o 5 16 0 54.86 49.22 12.99 o 6 16 0 3474.61 3269.75 36.33 o 7 16 0 1460.89 1566.55 22.38 o 8 16 0 429.19 420.60 16.84 o 9 16 0 1347.19 1541.82 25.65 o 10 16 0 11.44 13.12 20.14 o 1 17 0 3691.46 3513.86 41.69 o 2 17 0 688.22 578.55 14.55 o 3 17 0 1259.31 1551.42 16.07 o 4 17 0 2389.75 2283.36 20.96 o 5 17 0 6.45 37.73 16.54 o 6 17 0 679.37 796.64 18.07 o 7 17 0 1235.77 1509.04 29.96 o 8 17 0 608.55 549.20 21.28 o 9 17 0 76.24 71.28 17.37 o 10 17 0 21.97 17.57 20.11 o 0 18 0 2468.74 2196.20 35.77 o 1 18 0 11103.45 9942.49 183.85 o 2 18 0 1133.69 1025.66 19.72 o 3 18 0 17585.46 16286.95 98.54 o 4 18 0 515.03 550.53 11.57 o 5 18 0 3677.45 3884.53 33.75 o 6 18 0 309.91 270.19 17.04 o 7 18 0 233.75 288.11 26.40 o 8 18 0 4.74 -2.29 15.84 o 9 18 0 490.81 524.17 23.80 o 10 18 0 28.71 35.94 20.72 o 1 19 0 181.54 177.04 9.89 o 2 19 0 624.95 546.37 22.98 o 3 19 0 1754.20 1799.20 17.36 o 4 19 0 249.42 241.85 14.62 o 5 19 0 2141.71 2334.25 28.26 o 6 19 0 168.15 147.99 16.93 o 7 19 0 29.10 -7.30 14.98 o 8 19 0 0.85 15.10 16.23 o 9 19 0 110.49 100.13 18.37 o 10 19 0 5.69 17.04 21.58 o 0 20 0 6347.63 6356.96 224.65 o 1 20 0 125.27 172.10 11.70 o 2 20 0 2698.42 2954.06 31.96 o 3 20 0 969.61 876.42 14.85 o 4 20 0 1431.74 1652.77 20.47 o 5 20 0 4708.82 4601.31 60.56 o 6 20 0 2134.63 2456.92 42.54 o 7 20 0 567.61 553.09 20.19 o 8 20 0 449.42 496.92 21.70 o 9 20 0 388.77 480.39 24.62 o 10 20 0 19.80 22.99 21.22 o 1 21 0 32.08 29.56 12.96 o 2 21 0 345.11 406.63 17.95 o 3 21 0 251.12 231.59 12.18 o 4 21 0 1466.88 1431.92 27.46 o 5 21 0 14.30 5.41 12.02 o 6 21 0 370.76 404.88 15.16 o 7 21 0 1101.11 1196.83 24.23 o 8 21 0 234.46 307.97 18.30 o 9 21 0 174.34 181.60 19.67 o 0 22 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15.89 o 7 25 0 329.06 348.53 20.55 o 8 25 0 95.75 82.61 19.07 o 0 26 0 2596.37 2887.15 27.92 o 1 26 0 5714.97 5939.75 41.85 o 2 26 0 859.58 873.60 26.37 o 3 26 0 2420.31 2710.20 23.66 o 4 26 0 112.14 75.09 12.66 o 5 26 0 246.09 270.12 18.97 o 6 26 0 104.51 56.24 17.38 o 7 26 0 552.70 566.72 19.63 o 8 26 0 192.92 199.51 20.94 o 1 27 0 155.21 265.43 14.57 o 2 27 0 645.46 638.89 16.36 o 3 27 0 71.07 46.77 13.03 o 4 27 0 102.49 115.54 12.62 o 5 27 0 95.59 138.73 14.80 o 6 27 0 0.85 -16.29 19.05 o 7 27 0 80.83 120.04 19.28 o 8 27 0 11.23 12.78 20.59 o 0 28 0 4599.08 5329.73 87.52 o 1 28 0 2.79 2.80 11.12 o 2 28 0 3549.09 3672.94 78.98 o 3 28 0 4.27 8.78 11.41 o 4 28 0 717.42 686.66 19.03 o 5 28 0 7.74 0.30 15.19 o 6 28 0 323.97 316.69 19.91 o 7 28 0 14.30 28.71 21.73 o 1 29 0 83.17 69.88 11.39 o 2 29 0 695.52 711.21 13.77 o 3 29 0 3.09 1.38 11.98 o 4 29 0 0.39 5.94 14.98 o 5 29 0 46.59 30.72 16.47 o 6 29 0 130.58 176.53 18.90 o 7 29 0 0.01 7.18 20.71 o 0 30 0 891.53 1216.87 21.89 o 1 30 0 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3314.35 3325.65 29.58 o -5 0 1 2882.25 2187.37 18.15 o -3 0 1 2597.31 2519.07 45.96 o -1 0 1 7877.61 8893.56 529.26 o 1 0 1 2916.44 3091.49 60.38 o 3 0 1 13682.46 14084.18 120.92 o 5 0 1 13412.82 12242.42 103.36 o 7 0 1 241.66 324.76 20.19 o 9 0 1 209.55 139.55 22.85 o 11 0 1 424.26 512.59 39.84 o -12 1 1 541.04 468.56 36.32 o -11 1 1 43.13 27.49 19.80 o -10 1 1 1869.02 1729.58 30.97 o -9 1 1 2042.97 1985.07 32.02 o -8 1 1 8122.77 8410.82 164.38 o -7 1 1 538.83 591.06 18.59 o -6 1 1 14263.70 13284.61 153.71 o -5 1 1 2197.71 2594.94 12.81 o -4 1 1 3111.52 3037.47 13.80 o -3 1 1 15649.63 16773.48 236.54 o -2 1 1 10107.88 12722.55 172.95 o -1 1 1 60066.63 58838.79 634.29 o 1 1 1 31329.62 33839.32 202.94 o 2 1 1 23046.64 22079.06 115.75 o 3 1 1 5161.16 5430.44 36.94 o 4 1 1 847.99 967.16 19.71 o 5 1 1 4946.06 5368.52 42.34 o 6 1 1 4830.80 4703.05 21.08 o 7 1 1 138.77 151.63 13.04 o 8 1 1 2385.10 2559.66 26.32 o 9 1 1 47.24 44.33 16.30 o 10 1 1 1181.03 1210.71 22.89 o 11 1 1 113.48 113.35 19.78 o 12 1 1 308.02 211.79 28.39 o -12 2 1 10.55 3.96 23.88 o -11 2 1 180.50 119.95 22.71 o -10 2 1 180.95 163.57 17.68 o -9 2 1 55.54 3.79 16.04 o -8 2 1 1555.76 1550.34 31.53 o -7 2 1 2938.83 2654.11 23.03 o -6 2 1 2736.59 2801.82 24.41 o -5 2 1 848.17 772.50 10.41 o -4 2 1 172.03 100.64 6.19 o -3 2 1 4934.24 4147.16 24.51 o -2 2 1 15985.85 15306.94 144.13 o -1 2 1 7851.54 9299.69 77.35 o 1 2 1 46223.73 46859.43 586.39 o 2 2 1 9.33 14.73 4.45 o 3 2 1 14538.58 12274.82 111.55 o 4 2 1 783.77 802.13 10.11 o 5 2 1 160.41 144.03 8.36 o 6 2 1 726.45 916.26 14.48 o 7 2 1 1793.62 1813.18 30.49 o 8 2 1 44.11 52.19 16.15 o 9 2 1 560.75 646.99 18.87 o 10 2 1 247.23 215.12 18.77 o 11 2 1 6.71 -10.96 22.48 o -12 3 1 425.72 384.49 28.35 o -11 3 1 1357.20 1285.65 31.01 o -10 3 1 227.69 219.55 21.40 o -9 3 1 6014.40 5589.83 58.19 o -8 3 1 1018.71 1123.81 18.96 o -7 3 1 6487.35 6169.64 31.61 o -6 3 1 3928.91 3327.25 34.13 o -5 3 1 5853.99 4738.23 41.26 o -4 3 1 217.82 273.56 8.31 o -3 3 1 5561.59 4466.97 24.13 o -2 3 1 218.33 70.59 6.65 o -1 3 1 21082.61 19903.34 83.09 o 0 3 1 3359.71 2805.74 130.15 o 1 3 1 14724.50 14856.35 93.66 o 2 3 1 4407.71 3649.34 59.11 o 3 3 1 2198.70 2202.47 16.46 o 4 3 1 2036.35 2501.11 19.07 o 5 3 1 3586.81 3151.65 16.02 o 6 3 1 2688.23 2458.31 31.17 o 7 3 1 8120.07 8428.09 54.47 o 8 3 1 716.21 797.43 25.96 o 9 3 1 2505.28 2320.18 20.95 o 10 3 1 77.64 65.95 16.96 o 11 3 1 920.09 867.49 25.66 o -11 4 1 350.98 326.02 21.77 o -10 4 1 28.81 21.39 18.36 o -9 4 1 131.17 151.01 15.13 o -8 4 1 89.39 79.03 14.02 o -7 4 1 970.64 782.18 18.39 o -6 4 1 1927.28 1636.47 15.17 o -5 4 1 1034.01 998.55 33.58 o -4 4 1 759.46 581.36 9.47 o -3 4 1 9456.12 8106.27 54.94 o -2 4 1 19616.35 20724.42 181.24 o -1 4 1 795.30 563.64 4.91 o 0 4 1 40281.98 42915.91 423.13 o 1 4 1 77.32 72.60 5.13 o 2 4 1 1283.21 1242.22 13.54 o 3 4 1 6305.25 7186.89 79.97 o 4 4 1 5916.94 5862.81 18.13 o 5 4 1 5152.42 4772.73 45.45 o 6 4 1 6199.74 6548.92 68.53 o 7 4 1 375.60 334.06 18.05 o 8 4 1 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