#------------------------------------------------------------------------------ #$Date: 2022-10-01 05:02:04 +0300 (Sat, 01 Oct 2022) $ #$Revision: 278296 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/41/2244185.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_2244185 _cell_angle_alpha 90.000 _cell_angle_beta 90.532 _cell_angle_gamma 90.000 _cell_length_a 20.6241 _cell_length_b 7.3309 _cell_length_c 20.6485 _exptl_crystal_F_000 1536.00 _reflns_d_resolution_high 0.6968 _cod_data_source_file zl50231sup2.hkl _cod_data_source_block 1 _shelx_title ' ot259d in P21/n No14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 441.65 _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 2744.14 3092.59 84.62 o 4 0 0 135369.96 114812.09 3427.61 o 6 0 0 63042.59 65677.27 1782.02 o 8 0 0 24531.66 25518.67 486.61 o 10 0 0 17641.56 19903.82 268.95 o 12 0 0 10246.49 11005.61 152.13 o 14 0 0 3885.31 4047.54 60.27 o 16 0 0 4968.18 4796.25 71.25 o 18 0 0 26.43 30.13 10.40 o 20 0 0 3308.64 3253.82 146.79 o 22 0 0 2086.90 2013.43 58.76 o 24 0 0 6059.87 6066.27 137.05 o 26 0 0 120.65 120.89 29.36 o 28 0 0 6957.25 6965.75 215.87 o 1 1 0 635.14 619.48 29.36 o 2 1 0 899.73 980.02 16.54 o 3 1 0 2961.46 2901.43 57.92 o 4 1 0 6251.59 6890.62 155.42 o 5 1 0 2792.70 2866.61 59.14 o 6 1 0 1910.06 1847.76 41.46 o 7 1 0 5196.64 5474.76 68.86 o 8 1 0 13522.69 13888.17 154.15 o 9 1 0 2398.46 2379.72 29.74 o 10 1 0 14986.76 15005.18 154.39 o 11 1 0 307.21 352.64 6.54 o 12 1 0 81.65 85.56 8.38 o 13 1 0 4261.04 4246.74 44.37 o 14 1 0 19977.97 20203.50 194.66 o 15 1 0 2241.14 2230.07 28.81 o 16 1 0 736.91 758.65 13.55 o 17 1 0 1178.55 1173.14 20.01 o 18 1 0 4056.74 4147.19 52.91 o 19 1 0 1466.91 1469.10 24.27 o 20 1 0 3964.38 3825.78 55.97 o 21 1 0 1636.29 1659.99 40.22 o 22 1 0 2597.86 2708.97 57.15 o 23 1 0 360.93 387.22 21.45 o 24 1 0 1139.31 1147.95 48.37 o 25 1 0 1054.50 1115.14 35.59 o 26 1 0 547.85 598.79 34.79 o 27 1 0 256.42 265.26 25.01 o 28 1 0 392.76 459.47 31.75 o 29 1 0 219.88 302.30 28.09 o 0 2 0 195056.39 172675.86 4770.99 o 1 2 0 29386.49 28937.08 571.68 o 2 2 0 758.79 880.18 25.82 o 3 2 0 21284.69 22511.50 485.27 o 4 2 0 8371.68 9096.19 123.88 o 5 2 0 669.74 724.43 30.41 o 6 2 0 1934.68 1860.46 25.19 o 7 2 0 1017.39 965.86 13.69 o 8 2 0 11967.18 12824.05 142.74 o 9 2 0 5017.82 5370.96 63.18 o 10 2 0 6032.28 6434.59 68.47 o 11 2 0 1120.16 1109.91 15.27 o 12 2 0 36.81 45.58 3.02 o 13 2 0 2201.97 2339.17 35.46 o 14 2 0 511.83 569.82 11.18 o 15 2 0 66.03 143.34 24.18 o 16 2 0 93.36 126.11 7.45 o 17 2 0 830.74 790.18 18.90 o 18 2 0 824.95 848.60 18.84 o 19 2 0 799.55 905.01 20.29 o 20 2 0 1875.16 1891.63 32.29 o 21 2 0 713.79 929.99 24.59 o 22 2 0 1096.06 1084.77 27.78 o 23 2 0 78.92 91.59 13.07 o 24 2 0 2738.10 2761.50 86.00 o 25 2 0 457.42 464.98 39.72 o 26 2 0 25.94 16.67 17.67 o 27 2 0 237.03 276.03 43.17 o 28 2 0 1384.24 1425.25 51.89 o 29 2 0 29.36 46.63 20.76 o 1 3 0 5706.73 5936.17 62.00 o 2 3 0 1605.74 1733.52 26.64 o 3 3 0 7316.37 7250.33 81.53 o 4 3 0 6427.32 6626.62 74.82 o 5 3 0 423.43 451.19 7.78 o 6 3 0 6322.50 6464.99 67.84 o 7 3 0 5581.78 5669.71 52.85 o 8 3 0 4103.70 4051.85 43.81 o 9 3 0 5642.52 5877.82 58.62 o 10 3 0 9700.88 9805.74 95.96 o 11 3 0 884.03 849.35 11.84 o 12 3 0 854.74 869.33 14.65 o 13 3 0 2177.60 2208.54 29.58 o 14 3 0 12229.59 12149.61 151.73 o 15 3 0 4845.89 4731.72 64.01 o 16 3 0 637.31 637.74 15.68 o 17 3 0 1058.68 973.58 20.43 o 18 3 0 6886.47 6761.63 89.68 o 19 3 0 1479.71 1399.16 26.24 o 20 3 0 2939.32 3030.78 46.26 o 21 3 0 3991.88 3922.79 57.51 o 22 3 0 1430.54 1493.41 33.83 o 23 3 0 641.76 663.83 30.28 o 24 3 0 574.85 590.21 28.80 o 25 3 0 385.96 388.44 22.81 o 26 3 0 222.29 210.87 30.22 o 27 3 0 132.02 142.13 21.98 o 28 3 0 168.95 187.97 29.36 o 0 4 0 59021.14 58803.55 1165.42 o 1 4 0 27570.09 29405.84 279.18 o 2 4 0 14972.06 15748.01 161.40 o 3 4 0 8898.15 9256.35 96.21 o 4 4 0 43984.75 44462.72 450.31 o 5 4 0 6641.02 6615.66 69.88 o 6 4 0 20949.63 21307.93 217.43 o 7 4 0 519.40 531.09 9.30 o 8 4 0 12297.07 12890.30 124.59 o 9 4 0 2227.39 2292.43 27.14 o 10 4 0 4083.13 4209.04 46.76 o 11 4 0 873.49 838.42 12.92 o 12 4 0 597.21 572.95 10.78 o 13 4 0 449.81 476.45 12.87 o 14 4 0 125.44 177.91 13.13 o 15 4 0 276.45 302.70 16.53 o 16 4 0 177.99 184.92 10.05 o 17 4 0 1177.52 1144.32 23.07 o 18 4 0 570.35 584.88 17.09 o 19 4 0 194.89 210.04 11.64 o 20 4 0 468.38 461.60 16.79 o 21 4 0 759.73 745.74 20.68 o 22 4 0 661.57 703.52 22.43 o 23 4 0 728.21 745.15 23.73 o 24 4 0 1630.37 1630.54 40.88 o 25 4 0 127.29 131.22 21.58 o 26 4 0 165.78 189.63 21.50 o 27 4 0 1237.76 1249.70 47.62 o 1 5 0 3053.20 3124.25 35.59 o 2 5 0 1699.82 1667.30 21.13 o 3 5 0 2568.96 2563.72 32.35 o 4 5 0 1926.38 1867.67 24.66 o 5 5 0 2551.53 2512.71 31.94 o 6 5 0 1708.85 1683.73 23.14 o 7 5 0 752.09 798.38 15.45 o 8 5 0 2321.79 2257.26 33.07 o 9 5 0 2547.25 2490.01 36.00 o 10 5 0 3409.48 3307.02 46.31 o 11 5 0 13.37 19.94 5.42 o 12 5 0 532.44 538.53 22.45 o 13 5 0 2964.85 2989.61 93.88 o 14 5 0 5728.90 5832.33 102.88 o 15 5 0 1376.62 1482.16 36.76 o 16 5 0 951.76 952.87 29.25 o 17 5 0 1325.01 1343.83 36.01 o 18 5 0 4465.55 4532.46 88.79 o 19 5 0 1348.99 1389.99 38.04 o 20 5 0 2526.90 2537.55 64.69 o 21 5 0 390.37 410.22 33.68 o 22 5 0 434.08 539.75 31.68 o 23 5 0 232.48 230.39 22.57 o 24 5 0 365.48 348.46 31.08 o 25 5 0 359.38 386.83 39.72 o 26 5 0 120.98 179.60 32.81 o 0 6 0 3217.47 3453.60 110.52 o 1 6 0 1224.91 1174.20 25.92 o 2 6 0 342.88 355.17 9.87 o 3 6 0 3073.25 2912.67 37.27 o 4 6 0 1481.42 1596.50 37.35 o 5 6 0 3978.66 3934.55 53.92 o 6 6 0 200.28 200.95 9.09 o 7 6 0 4734.87 4535.93 73.40 o 8 6 0 2265.78 2290.51 34.72 o 9 6 0 3889.23 3739.80 58.58 o 10 6 0 655.42 670.87 18.96 o 11 6 0 2011.23 1976.51 43.50 o 12 6 0 1384.04 1366.11 34.81 o 13 6 0 4168.88 4112.00 77.32 o 14 6 0 97.61 98.83 13.25 o 15 6 0 740.35 783.60 27.88 o 16 6 0 635.99 713.95 28.06 o 17 6 0 1026.11 1151.12 36.09 o 18 6 0 269.56 313.59 23.79 o 19 6 0 231.93 252.97 32.81 o 20 6 0 128.32 194.46 21.34 o 21 6 0 1115.47 1237.85 45.78 o 22 6 0 368.88 403.72 28.68 o 23 6 0 301.99 323.92 27.45 o 24 6 0 159.53 214.06 37.99 o 1 7 0 1545.40 1549.60 28.27 o 2 7 0 2466.70 2392.01 39.50 o 3 7 0 1377.69 1356.31 26.33 o 4 7 0 202.85 199.35 10.77 o 5 7 0 421.83 407.05 14.18 o 6 7 0 2714.44 2692.81 44.24 o 7 7 0 2527.92 2488.90 38.89 o 8 7 0 3081.87 2919.06 43.88 o 9 7 0 1527.43 1492.58 41.88 o 10 7 0 1171.83 1160.06 32.96 o 11 7 0 404.48 411.41 21.45 o 12 7 0 200.08 199.58 16.41 o 13 7 0 626.82 654.79 26.37 o 14 7 0 1589.63 1563.81 51.55 o 15 7 0 1850.43 1876.41 47.11 o 16 7 0 951.62 969.20 54.40 o 17 7 0 41.85 55.74 17.67 o 18 7 0 916.34 986.81 41.52 o 19 7 0 1707.56 1770.73 55.55 o 20 7 0 1558.12 1682.42 55.55 o 21 7 0 1012.12 1027.04 116.57 o 22 7 0 1185.19 1257.26 67.35 o 0 8 0 3562.28 3482.30 78.76 o 1 8 0 3662.01 3659.64 67.13 o 2 8 0 390.52 382.53 18.59 o 3 8 0 29.81 41.74 10.16 o 4 8 0 2403.00 2307.83 47.16 o 5 8 0 5758.75 5534.42 96.03 o 6 8 0 859.86 844.14 22.35 o 7 8 0 4.98 12.69 8.76 o 8 8 0 821.76 795.95 32.34 o 9 8 0 1009.51 1060.96 37.80 o 10 8 0 652.09 696.54 32.20 o 11 8 0 338.48 329.79 23.11 o 12 8 0 1182.87 1156.35 41.46 o 13 8 0 15.98 34.54 16.45 o 14 8 0 34.63 65.05 18.20 o 15 8 0 372.41 404.21 28.01 o 16 8 0 704.08 746.01 37.80 o 17 8 0 148.77 188.98 23.79 o 18 8 0 16.86 19.86 19.54 o 19 8 0 220.20 238.00 26.78 o 1 9 0 521.67 462.36 25.64 o 2 9 0 1659.25 1651.38 50.21 o 3 9 0 690.94 674.80 25.17 o 4 9 0 733.08 690.78 25.50 o 5 9 0 191.18 186.82 15.27 o 6 9 0 411.11 400.57 21.16 o 7 9 0 302.14 297.63 28.49 o 8 9 0 601.56 581.41 32.34 o 9 9 0 1102.83 1121.37 41.52 o 10 9 0 571.22 649.26 36.27 o 11 9 0 173.96 217.32 60.44 o 12 9 0 52.59 80.25 31.08 o 13 9 0 807.30 840.58 40.24 o 14 9 0 783.05 878.89 42.53 o 15 9 0 323.41 354.20 29.23 o 0 10 0 22.27 65.62 24.18 o 1 10 0 175.64 176.06 20.12 o 2 10 0 79.59 83.57 17.67 o 3 10 0 355.16 390.09 53.53 o 4 10 0 132.23 126.68 39.72 o 5 10 0 12.73 25.90 17.10 o 6 10 0 166.15 183.55 35.40 o 7 10 0 848.94 945.89 81.17 o 8 10 0 370.62 433.89 29.90 o 9 10 0 416.82 492.00 32.34 o -29 0 1 339.73 355.75 41.45 o -27 0 1 403.02 421.37 41.45 o -25 0 1 176.34 233.14 31.08 o -23 0 1 104.26 137.47 19.08 o -21 0 1 2439.68 2389.31 64.41 o -19 0 1 5304.54 5151.18 113.94 o -17 0 1 2525.92 2451.46 40.49 o -15 0 1 26441.57 26671.98 361.33 o -13 0 1 2678.08 2559.90 39.96 o -11 0 1 1176.46 1072.07 19.07 o -9 0 1 7617.85 7734.20 124.26 o -7 0 1 4116.50 4576.27 191.69 o -5 0 1 1885.21 2163.67 65.62 o -3 0 1 1849.79 2020.34 58.72 o -1 0 1 0.05 1.73 1.73 o 1 0 1 4.59 6.91 1.73 o 3 0 1 10425.87 11004.70 297.03 o 5 0 1 3476.89 4132.20 117.43 o 7 0 1 4973.06 4861.64 97.60 o 9 0 1 2495.72 2788.99 48.72 o 11 0 1 16332.61 17634.22 239.58 o 13 0 1 17709.77 18961.56 258.14 o 15 0 1 114.05 151.81 7.95 o 17 0 1 579.86 660.68 19.86 o 19 0 1 4221.84 4218.68 77.54 o 21 0 1 427.56 427.34 26.53 o 23 0 1 133.07 137.43 35.40 o 25 0 1 128.64 146.79 29.36 o 27 0 1 37.32 3.45 25.90 o 29 0 1 34.82 58.72 29.36 o -29 1 1 3433.95 3492.23 90.36 o -28 1 1 125.83 167.84 29.36 o -27 1 1 94.40 96.31 20.76 o -26 1 1 318.01 402.57 37.99 o -25 1 1 3820.87 3985.68 79.44 o -24 1 1 954.14 987.39 32.79 o -23 1 1 467.40 503.24 24.89 o -22 1 1 56.98 113.98 22.45 o -21 1 1 1556.38 1646.11 40.07 o -20 1 1 1611.44 1669.01 31.74 o -19 1 1 180.93 239.67 10.14 o -18 1 1 2354.73 2569.99 35.55 o -17 1 1 183.67 213.73 14.13 o -16 1 1 1259.54 1309.85 19.03 o -15 1 1 6.83 14.96 4.08 o -14 1 1 2558.85 2519.64 28.16 o -13 1 1 549.11 538.75 14.12 o -12 1 1 6882.15 6622.73 68.60 o -11 1 1 4762.20 4446.26 48.61 o -10 1 1 427.55 426.49 7.66 o -9 1 1 9890.40 10555.42 109.35 o -8 1 1 2086.46 1903.24 29.73 o -7 1 1 12217.03 12622.03 153.68 o -6 1 1 10718.96 10706.44 207.58 o -5 1 1 11811.34 12322.23 391.15 o -4 1 1 2781.09 2891.53 86.35 o -3 1 1 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85.17 21.98 o -28 2 1 208.92 198.61 24.42 o -27 2 1 771.65 808.30 39.56 o -26 2 1 160.47 169.91 23.31 o -25 2 1 2420.83 2501.43 67.13 o -24 2 1 37.85 27.26 13.96 o -23 2 1 401.50 411.74 23.22 o -22 2 1 348.58 501.04 27.35 o -21 2 1 10966.68 11079.70 141.65 o -20 2 1 430.57 522.52 16.42 o -19 2 1 10538.06 10745.16 136.73 o -18 2 1 1272.32 1200.04 22.68 o -17 2 1 536.55 552.28 20.69 o -16 2 1 965.86 988.66 23.07 o -15 2 1 28270.41 28244.54 289.68 o -14 2 1 1551.05 1479.82 20.03 o -13 2 1 3092.51 3111.17 36.24 o -12 2 1 150.99 137.11 5.40 o -11 2 1 27324.03 26630.54 271.79 o -10 2 1 351.82 384.66 13.27 o -9 2 1 318.00 313.97 6.42 o -8 2 1 715.63 694.87 12.43 o -7 2 1 30552.93 31492.95 345.21 o -6 2 1 1497.52 1562.75 28.31 o -5 2 1 198.77 148.03 7.20 o -4 2 1 2975.85 3036.00 42.85 o -3 2 1 118.36 130.77 8.63 o -2 2 1 12749.89 13214.25 252.14 o -1 2 1 4073.86 4075.69 111.39 o 0 2 1 29139.32 29737.65 567.82 o 1 2 1 450.48 446.31 12.78 o 2 2 1 37918.13 41005.50 783.83 o 3 2 1 91627.37 96286.46 1572.11 o 4 2 1 271.77 254.54 6.47 o 5 2 1 24022.04 24696.76 449.89 o 6 2 1 1715.21 1730.26 23.97 o 7 2 1 35073.76 37677.30 412.82 o 8 2 1 6178.02 6337.65 73.10 o 9 2 1 63496.57 65152.05 713.15 o 10 2 1 1735.07 1847.19 20.84 o 11 2 1 3460.99 3561.92 34.86 o 12 2 1 3064.99 3325.72 33.13 o 13 2 1 47515.64 49234.17 440.10 o 14 2 1 106.77 110.32 5.65 o 15 2 1 359.12 358.28 12.23 o 16 2 1 96.30 108.81 7.07 o 17 2 1 6613.15 7031.57 84.33 o 18 2 1 2020.40 2014.81 32.54 o 19 2 1 5804.82 5860.33 78.70 o 20 2 1 2.23 26.46 8.92 o 21 2 1 4531.26 4754.79 75.60 o 22 2 1 397.18 403.86 18.51 o 23 2 1 2590.39 2774.03 50.61 o 24 2 1 355.21 364.56 22.52 o 25 2 1 19.34 9.47 16.45 o 26 2 1 111.48 91.24 19.54 o 27 2 1 1335.32 1400.18 101.89 o 28 2 1 60.16 55.58 20.12 o 29 2 1 970.75 970.55 43.96 o -28 3 1 1312.24 1281.40 47.62 o -27 3 1 145.49 184.98 31.08 o -26 3 1 585.54 561.44 34.13 o -25 3 1 1511.43 1626.38 51.89 o -24 3 1 1485.02 1551.11 45.30 o -23 3 1 874.98 939.19 57.58 o -22 3 1 1247.19 1301.40 27.43 o -21 3 1 1953.27 1977.54 34.39 o -20 3 1 3033.66 3134.24 47.46 o -19 3 1 251.21 357.21 14.18 o -18 3 1 262.57 279.77 18.48 o -17 3 1 374.33 428.02 14.00 o -16 3 1 1982.34 2052.75 43.21 o -15 3 1 65.46 86.83 7.30 o -14 3 1 84.90 107.18 6.11 o -13 3 1 583.72 569.21 11.60 o -12 3 1 2600.81 2566.77 33.19 o -11 3 1 5637.56 5563.48 65.21 o -10 3 1 3718.19 3694.12 38.29 o -9 3 1 2729.93 2708.38 28.81 o -8 3 1 1280.51 1441.35 17.13 o -7 3 1 10072.66 10090.95 97.58 o -6 3 1 5171.07 5381.06 61.39 o -5 3 1 7787.32 7852.98 88.10 o -4 3 1 2973.89 2860.53 33.67 o -3 3 1 4760.05 4737.06 54.02 o -2 3 1 2285.60 2236.76 26.89 o -1 3 1 51786.21 53309.84 588.32 o 0 3 1 5776.16 6124.94 59.83 o 1 3 1 463.05 492.22 6.82 o 2 3 1 929.58 1009.17 12.63 o 3 3 1 18062.79 18538.84 223.34 o 4 3 1 745.62 774.91 11.36 o 5 3 1 3097.73 3181.90 37.63 o 6 3 1 4372.12 4415.95 44.21 o 7 3 1 19365.29 20504.57 184.39 o 8 3 1 3937.67 4062.28 36.79 o 9 3 1 6331.85 6466.26 54.39 o 10 3 1 1232.45 1369.36 14.50 o 11 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1 1 28 336.74 450.98 21.51 o 2 1 28 38.21 67.71 11.43 o 3 1 28 124.62 126.35 16.61 o 4 1 28 151.42 182.98 12.25 o 5 1 28 983.95 1091.50 23.93 o 6 1 28 453.63 482.08 15.02 o 7 1 28 379.73 452.49 14.71 o 8 1 28 289.46 281.20 12.23 o -8 2 28 1013.06 1091.01 73.21 o -7 2 28 87.45 122.31 13.07 o -6 2 28 329.44 323.79 18.59 o -5 2 28 383.27 439.91 24.18 o -4 2 28 117.10 132.06 16.38 o -3 2 28 59.22 109.53 14.69 o -2 2 28 453.72 450.83 22.61 o -1 2 28 211.07 204.51 15.59 o 0 2 28 1408.85 1338.53 32.04 o 1 2 28 59.80 62.39 12.83 o 2 2 28 20.99 8.88 11.86 o 3 2 28 7.80 0.35 12.20 o 4 2 28 232.91 203.96 16.51 o 5 2 28 395.23 423.05 28.07 o 6 2 28 1128.23 1256.05 37.49 o 7 2 28 73.18 89.60 13.94 o -4 3 28 858.86 842.27 39.02 o -3 3 28 1140.53 1170.05 36.22 o -2 3 28 323.22 379.54 22.17 o -1 3 28 1234.75 1270.28 37.52 o 0 3 28 170.54 177.97 17.89 o 1 3 28 374.15 427.69 22.89 o 2 3 28 240.73 254.57 19.80 o 3 3 28 523.30 604.08 28.50 o 4 3 28 88.39 105.41 17.15 o -5 0 29 2143.39 2185.31 60.44 o -3 0 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