#------------------------------------------------------------------------------ #$Date: 2021-09-30 05:22:18 +0300 (Thu, 30 Sep 2021) $ #$Revision: 269400 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/24/2022479.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_2022479 _cell_angle_alpha 90.000 _cell_angle_beta 91.695 _cell_angle_gamma 90.000 _cell_length_a 17.8028 _cell_length_b 10.5568 _cell_length_c 10.2191 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.7601 _cod_data_source_file wv30023_150Ksup13.hkl _cod_data_source_block 3_150K _shelx_title ' 13HM178 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 192.34 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3 0 0 81.19 104.47 36.39 o 4 0 0 12334.60 11776.88 81.57 o 5 0 0 1350.40 1388.73 24.49 o 6 0 0 3225.64 3194.34 28.58 o 7 0 0 4702.95 4658.51 59.52 o 8 0 0 2605.04 2602.02 32.50 o 9 0 0 10.92 15.32 6.06 o 10 0 0 2613.51 2594.35 74.95 o 11 0 0 4022.02 4295.49 81.18 o 12 0 0 2064.52 2150.03 44.97 o 13 0 0 736.44 773.33 28.69 o 14 0 0 5926.85 6270.68 68.94 o 15 0 0 2099.10 2167.12 39.54 o 16 0 0 419.74 458.69 19.93 o 17 0 0 1355.15 1409.18 32.78 o 18 0 0 136.14 185.46 17.71 o 19 0 0 2351.83 2455.67 66.94 o 20 0 0 156.95 186.06 20.76 o 21 0 0 238.14 252.49 24.67 o 22 0 0 245.55 228.08 23.89 o 23 0 0 78.49 92.51 21.04 o 2 1 0 2451.79 2418.30 51.46 o 3 1 0 402.71 386.13 5.37 o 4 1 0 1126.90 1086.73 9.31 o 5 1 0 924.06 918.68 8.65 o 6 1 0 100.70 97.54 4.66 o 7 1 0 7.40 3.16 2.66 o 8 1 0 882.84 878.12 11.42 o 9 1 0 198.90 186.56 6.71 o 10 1 0 309.86 287.72 9.02 o 11 1 0 144.48 155.50 8.07 o 12 1 0 444.11 440.26 12.97 o 13 1 0 1202.81 1254.05 21.58 o 14 1 0 71.69 74.64 8.59 o 15 1 0 54.67 54.62 8.77 o 16 1 0 472.18 472.27 14.33 o 17 1 0 1394.50 1389.83 28.40 o 18 1 0 97.66 93.28 10.75 o 19 1 0 469.19 452.21 16.97 o 20 1 0 3.18 -0.92 11.10 o 21 1 0 47.24 40.20 12.88 o 22 1 0 0.23 4.60 13.06 o 23 1 0 82.99 78.02 18.06 o 2 2 0 1601.67 1675.19 18.87 o 3 2 0 7009.47 7017.96 51.77 o 4 2 0 7757.53 7957.35 62.76 o 5 2 0 279.66 304.49 4.67 o 6 2 0 2615.06 2546.29 15.63 o 7 2 0 9333.57 9834.56 48.73 o 8 2 0 3363.16 3298.71 24.00 o 9 2 0 6.23 5.85 3.53 o 10 2 0 519.29 412.50 9.21 o 11 2 0 1304.12 1163.65 15.66 o 12 2 0 1471.22 1530.70 18.00 o 13 2 0 8.84 8.96 6.59 o 14 2 0 910.62 873.89 18.90 o 15 2 0 565.37 553.73 16.18 o 16 2 0 290.82 282.03 13.22 o 17 2 0 418.76 422.18 13.92 o 18 2 0 1899.30 2008.41 31.99 o 19 2 0 637.43 637.73 25.19 o 20 2 0 0.39 7.02 11.01 o 21 2 0 410.26 444.92 20.69 o 22 2 0 763.44 790.04 38.80 o 23 2 0 148.37 183.35 25.60 o 2 3 0 11705.31 11889.74 76.21 o 3 3 0 814.04 860.33 9.92 o 4 3 0 688.77 683.81 9.30 o 5 3 0 9483.11 9677.74 61.09 o 6 3 0 5943.62 5922.29 35.48 o 7 3 0 57.45 42.59 3.53 o 8 3 0 616.72 557.86 8.68 o 9 3 0 5641.09 5441.72 35.04 o 10 3 0 1785.76 1767.85 17.00 o 11 3 0 8.22 8.87 4.05 o 12 3 0 2016.31 1979.92 20.30 o 13 3 0 3661.21 3641.92 29.81 o 14 3 0 1436.83 1426.79 21.41 o 15 3 0 41.43 38.33 9.21 o 16 3 0 121.37 109.97 11.18 o 17 3 0 184.44 196.84 13.44 o 18 3 0 4.04 17.74 11.05 o 19 3 0 294.21 258.35 16.91 o 20 3 0 504.58 471.44 28.93 o 21 3 0 253.59 295.12 27.64 o 22 3 0 2.08 35.24 20.97 o 2 4 0 0.25 -0.07 3.10 o 3 4 0 3435.41 3448.64 32.24 o 4 4 0 386.68 386.58 10.06 o 5 4 0 254.08 286.91 5.75 o 6 4 0 1387.32 1431.11 18.84 o 7 4 0 673.23 621.76 10.62 o 8 4 0 2.56 9.57 3.01 o 9 4 0 10.16 10.68 3.46 o 10 4 0 35.70 22.87 4.04 o 11 4 0 12.99 13.46 4.37 o 12 4 0 26.52 14.22 4.61 o 13 4 0 239.17 226.45 8.18 o 14 4 0 5.87 3.63 5.92 o 15 4 0 91.14 66.66 8.57 o 16 4 0 157.76 168.77 12.59 o 17 4 0 48.66 34.23 11.30 o 18 4 0 9.26 -2.20 15.27 o 19 4 0 42.58 62.75 20.89 o 20 4 0 150.61 167.61 24.46 o 21 4 0 8.44 10.63 20.60 o 22 4 0 11.42 31.11 21.67 o 2 5 0 6232.22 6062.10 48.41 o 3 5 0 5007.65 5374.81 53.76 o 4 5 0 504.75 545.97 9.63 o 5 5 0 5831.37 5806.65 63.63 o 6 5 0 6087.15 5795.38 51.92 o 7 5 0 1834.63 1930.11 25.32 o 8 5 0 1225.38 1145.77 13.38 o 9 5 0 2656.61 2536.64 27.25 o 10 5 0 1646.70 1569.62 21.32 o 11 5 0 4.10 -0.93 4.09 o 12 5 0 1723.52 1753.80 26.95 o 13 5 0 1488.43 1586.70 27.02 o 14 5 0 1114.16 1110.60 24.16 o 15 5 0 128.55 120.03 11.66 o 16 5 0 3498.00 3472.36 64.56 o 17 5 0 1127.70 1142.80 39.82 o 18 5 0 65.91 43.64 20.80 o 19 5 0 460.84 515.98 33.17 o 20 5 0 737.86 885.15 109.15 o 21 5 0 274.74 314.88 33.00 o 1 6 0 1457.79 1619.52 60.65 o 2 6 0 8.65 7.36 3.03 o 3 6 0 290.76 272.54 7.30 o 4 6 0 285.40 240.99 6.64 o 5 6 0 243.04 248.72 7.31 o 6 6 0 28.49 33.49 4.61 o 7 6 0 243.42 249.46 6.94 o 8 6 0 794.61 752.30 10.21 o 9 6 0 16.04 25.92 4.78 o 10 6 0 1177.44 1137.01 17.87 o 11 6 0 918.40 860.16 26.20 o 12 6 0 136.69 112.03 9.57 o 13 6 0 528.67 489.29 17.38 o 14 6 0 988.20 922.57 21.94 o 15 6 0 147.80 154.02 14.12 o 16 6 0 19.80 12.38 12.75 o 17 6 0 16.49 24.56 15.72 o 18 6 0 33.04 31.73 20.92 o 19 6 0 91.88 85.91 22.86 o 20 6 0 0.15 -11.57 22.23 o 21 6 0 120.43 176.85 41.25 o 1 7 0 599.24 646.27 21.30 o 2 7 0 2215.49 2146.74 45.79 o 3 7 0 560.21 562.11 10.31 o 4 7 0 144.91 163.28 7.15 o 5 7 0 1534.98 1520.45 17.22 o 6 7 0 691.45 717.04 12.63 o 7 7 0 44.52 54.54 5.50 o 8 7 0 35.12 22.39 4.15 o 9 7 0 2138.12 2017.32 36.02 o 10 7 0 1614.62 1497.10 47.84 o 11 7 0 64.02 46.78 6.46 o 12 7 0 1099.86 1084.17 23.73 o 13 7 0 151.47 143.92 10.57 o 14 7 0 157.91 171.92 15.74 o 15 7 0 19.42 24.85 13.38 o 16 7 0 702.34 725.42 30.74 o 17 7 0 239.02 239.37 29.04 o 18 7 0 53.16 54.60 21.30 o 19 7 0 15.03 -6.93 22.89 o 20 7 0 207.47 229.64 35.19 o 0 8 0 678.88 576.31 29.62 o 1 8 0 722.96 701.01 18.76 o 2 8 0 93.09 86.26 8.05 o 3 8 0 1542.52 1548.43 51.52 o 4 8 0 650.71 668.84 12.80 o 5 8 0 1253.94 1244.93 18.62 o 6 8 0 443.11 457.80 11.36 o 7 8 0 9319.52 9337.89 105.48 o 8 8 0 3125.63 3150.02 39.27 o 9 8 0 373.36 343.26 9.53 o 10 8 0 12.86 4.26 6.35 o 11 8 0 994.47 997.23 24.88 o 12 8 0 1223.42 1185.48 48.21 o 13 8 0 42.54 20.66 14.41 o 14 8 0 748.70 648.16 34.30 o 15 8 0 174.38 180.43 16.79 o 16 8 0 47.90 50.52 21.35 o 17 8 0 337.44 361.33 31.32 o 18 8 0 673.48 646.26 102.48 o 19 8 0 122.30 116.78 25.06 o 1 9 0 5.16 8.74 4.84 o 2 9 0 457.08 418.59 13.20 o 3 9 0 0.37 23.39 4.96 o 4 9 0 16.56 15.62 6.51 o 5 9 0 354.73 361.38 10.92 o 6 9 0 30.29 69.95 11.44 o 7 9 0 411.29 413.78 10.41 o 8 9 0 181.74 171.76 7.95 o 9 9 0 192.66 176.59 7.78 o 10 9 0 159.21 136.11 11.85 o 11 9 0 83.34 43.20 14.73 o 12 9 0 1.70 -11.87 13.37 o 13 9 0 216.48 212.30 19.30 o 14 9 0 2.13 0.93 15.06 o 15 9 0 66.08 116.58 53.54 o 16 9 0 3.95 -13.81 27.22 o 17 9 0 22.75 56.36 23.21 o 0 10 0 1034.56 1059.17 31.00 o 1 10 0 536.44 570.35 14.83 o 2 10 0 12.65 14.84 6.70 o 3 10 0 516.10 542.66 29.95 o 4 10 0 2204.29 2126.81 67.60 o 5 10 0 326.45 334.42 15.44 o 6 10 0 67.41 69.71 6.91 o 7 10 0 417.19 463.07 13.61 o 8 10 0 312.06 264.72 22.51 o 9 10 0 9.85 19.20 25.02 o 10 10 0 757.71 734.54 33.29 o 11 10 0 1485.36 1482.48 46.95 o 12 10 0 49.69 52.54 44.29 o 13 10 0 4.73 29.96 51.72 o 14 10 0 597.96 637.33 36.09 o 15 10 0 1025.49 1086.02 46.12 o 16 10 0 23.53 15.70 21.65 o 1 11 0 478.65 478.46 13.55 o 2 11 0 721.08 706.93 23.65 o 3 11 0 39.27 36.32 7.01 o 4 11 0 109.84 99.90 8.03 o 5 11 0 250.94 298.72 13.10 o 6 11 0 782.51 855.95 37.18 o 7 11 0 28.25 24.97 13.89 o 8 11 0 53.98 44.54 22.95 o 9 11 0 68.58 69.82 18.92 o 10 11 0 6.92 -16.80 44.06 o 11 11 0 2.84 5.89 56.62 o 12 11 0 223.53 208.32 25.14 o 13 11 0 188.97 161.38 39.28 o 14 11 0 24.97 18.16 64.83 o 0 12 0 729.95 742.00 28.06 o 1 12 0 108.58 94.34 7.18 o 2 12 0 3.36 7.82 6.76 o 3 12 0 98.05 112.68 10.07 o 4 12 0 278.15 314.11 15.49 o 5 12 0 73.21 81.01 14.05 o 6 12 0 1.60 14.67 13.52 o 7 12 0 135.38 127.99 21.29 o 8 12 0 486.94 466.13 30.62 o 9 12 0 69.71 38.63 19.39 o 10 12 0 41.79 23.11 35.16 o 11 12 0 105.42 99.33 37.30 o 1 13 0 110.59 110.87 12.18 o 2 13 0 836.90 924.63 22.58 o 3 13 0 130.82 150.36 16.92 o 4 13 0 277.26 336.73 20.68 o 5 13 0 256.37 280.74 19.37 o 6 13 0 9.51 4.92 16.61 o 7 13 0 11.40 4.47 17.37 o 8 13 0 53.35 56.94 27.20 o -23 1 1 100.19 89.06 18.93 o -22 1 1 132.65 98.56 14.94 o -21 1 1 491.45 473.46 21.85 o -20 1 1 307.59 302.85 16.82 o -19 1 1 211.36 188.85 13.21 o -18 1 1 6.66 4.50 9.69 o -17 1 1 1191.96 1270.10 23.08 o -16 1 1 1519.58 1552.39 24.51 o -15 1 1 29.81 36.22 7.82 o -14 1 1 1418.67 1442.15 21.59 o -13 1 1 2801.61 2814.49 50.25 o -12 1 1 2077.08 2060.38 26.97 o -11 1 1 3.01 3.78 8.78 o -10 1 1 3110.69 2909.08 33.86 o -9 1 1 5697.44 5640.31 53.59 o -8 1 1 339.33 285.13 8.84 o -7 1 1 6467.87 6767.48 38.53 o -6 1 1 12784.92 12650.44 75.98 o -5 1 1 7966.92 8056.32 47.78 o -4 1 1 111.54 109.20 4.87 o -3 1 1 34189.90 34344.49 151.86 o -2 1 1 6451.60 6484.35 41.23 o -1 1 1 48.89 27.26 28.82 o 1 1 1 91.36 29.15 47.95 o 2 1 1 8393.65 8474.73 44.00 o 3 1 1 5936.48 5911.20 39.03 o 4 1 1 9404.79 9392.96 79.86 o 5 1 1 5039.06 4870.16 26.48 o 6 1 1 5753.08 5557.80 43.31 o 7 1 1 58.44 68.79 3.87 o 8 1 1 5290.42 5232.67 40.73 o 9 1 1 7526.49 7506.61 44.97 o 10 1 1 2408.70 2370.74 26.48 o 11 1 1 843.96 838.61 17.64 o 12 1 1 3445.99 3377.55 37.32 o 13 1 1 4066.04 4101.45 39.40 o 14 1 1 2940.47 3005.35 33.91 o 15 1 1 284.58 268.49 12.63 o 16 1 1 3424.72 3578.35 44.15 o 17 1 1 617.24 663.60 19.93 o 18 1 1 306.44 300.55 14.00 o 19 1 1 995.14 1001.27 22.80 o 20 1 1 548.77 558.75 19.58 o 21 1 1 184.86 191.57 15.88 o 22 1 1 52.00 61.10 23.90 o 23 1 1 462.61 448.43 26.54 o -23 2 1 3.35 -21.45 23.27 o -22 2 1 185.75 228.40 26.94 o -21 2 1 301.62 301.58 20.98 o -20 2 1 123.43 133.04 15.36 o -19 2 1 327.14 330.03 18.72 o -18 2 1 87.66 91.95 12.40 o -17 2 1 38.14 31.37 8.65 o -16 2 1 1381.24 1380.80 22.57 o -15 2 1 1901.89 1927.10 25.88 o -14 2 1 598.85 571.25 16.05 o -13 2 1 117.67 113.22 7.19 o -12 2 1 75.22 74.90 6.22 o -11 2 1 3973.90 4040.58 43.45 o -10 2 1 2736.34 2997.61 28.07 o -9 2 1 538.93 585.18 10.28 o -8 2 1 5169.17 5104.62 53.99 o -7 2 1 1649.85 1521.79 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59.22 62.71 12.54 o -17 3 1 521.67 503.55 16.27 o -16 3 1 181.39 180.02 12.66 o -15 3 1 70.05 44.44 9.31 o -14 3 1 381.50 393.00 12.60 o -13 3 1 1069.21 1071.70 18.43 o -12 3 1 952.34 997.20 15.80 o -11 3 1 31.23 34.87 4.65 o -10 3 1 7759.62 8296.50 73.93 o -9 3 1 4888.50 5084.18 39.56 o -8 3 1 4.13 1.24 2.01 o -7 3 1 6.85 16.12 4.35 o -6 3 1 2809.62 2733.36 22.38 o -5 3 1 3164.93 3233.72 30.77 o -4 3 1 1192.59 1232.14 12.37 o -3 3 1 1733.06 1723.91 13.54 o -2 3 1 4744.64 4917.89 31.20 o -1 3 1 1066.49 1145.49 13.14 o 0 3 1 1040.58 1017.64 11.99 o 1 3 1 4104.31 4324.95 25.10 o 2 3 1 113.36 133.16 3.69 o 3 3 1 148.78 182.91 4.20 o 4 3 1 458.67 456.54 6.86 o 5 3 1 2759.96 2924.14 21.11 o 6 3 1 322.88 268.39 6.51 o 7 3 1 4531.27 4910.74 36.46 o 8 3 1 1400.62 1718.47 37.65 o 9 3 1 888.74 868.63 16.00 o 10 3 1 1085.83 1033.26 15.00 o 11 3 1 6.99 9.10 3.81 o 12 3 1 903.91 922.63 19.32 o 13 3 1 1207.73 1111.83 21.64 o 14 3 1 63.79 53.30 7.42 o 15 3 1 224.59 235.75 10.38 o 16 3 1 442.56 446.94 13.54 o 17 3 1 798.43 833.57 21.17 o 18 3 1 12.88 9.09 13.21 o 19 3 1 241.87 247.94 18.35 o 20 3 1 222.07 196.90 19.18 o 21 3 1 111.37 156.70 24.11 o 22 3 1 0.06 6.40 19.56 o -22 4 1 315.12 336.19 31.05 o -21 4 1 233.52 238.38 27.50 o -20 4 1 80.72 108.39 21.92 o -19 4 1 854.33 895.03 29.68 o -18 4 1 612.43 657.18 23.12 o -17 4 1 14.00 -3.03 10.03 o -16 4 1 296.68 253.46 13.99 o -15 4 1 1358.83 1319.73 26.37 o -14 4 1 634.10 601.83 16.80 o -13 4 1 1.33 -5.50 5.50 o -12 4 1 2230.19 2266.52 29.62 o -11 4 1 1840.84 1699.98 28.12 o -10 4 1 10.54 16.13 5.38 o -9 4 1 270.78 257.26 9.77 o -8 4 1 3837.79 3850.34 33.80 o -7 4 1 4981.23 4888.84 53.02 o -6 4 1 403.09 443.69 9.16 o -5 4 1 2230.71 2247.66 19.32 o -4 4 1 4986.99 4964.24 84.98 o -3 4 1 576.59 490.30 9.57 o -2 4 1 20.70 18.31 2.78 o -1 4 1 6345.27 6462.75 53.81 o 0 4 1 20737.11 21854.27 175.41 o 1 4 1 3433.52 3285.38 21.43 o 2 4 1 4948.55 5031.08 32.05 o 3 4 1 7048.00 6937.86 83.39 o 4 4 1 1616.69 1517.57 13.44 o 5 4 1 936.46 980.01 12.15 o 6 4 1 8574.94 8533.36 57.93 o 7 4 1 15305.96 15821.48 123.27 o 8 4 1 4763.82 4722.53 41.37 o 9 4 1 333.51 286.97 12.57 o 10 4 1 2958.53 2907.40 28.42 o 11 4 1 3252.21 3188.59 33.94 o 12 4 1 566.33 593.18 13.76 o 13 4 1 859.25 870.15 20.73 o 14 4 1 3243.95 3169.05 39.27 o 15 4 1 1733.07 1725.25 30.46 o 16 4 1 1.00 2.16 9.87 o 17 4 1 163.86 177.18 15.62 o 18 4 1 931.51 938.38 49.70 o 19 4 1 743.14 751.06 62.49 o 20 4 1 17.30 35.16 21.62 o 21 4 1 621.23 640.32 37.30 o 22 4 1 547.25 617.24 37.34 o -21 5 1 26.59 60.88 22.61 o -20 5 1 1.89 7.02 20.33 o -19 5 1 45.08 73.82 29.06 o -18 5 1 28.07 24.45 18.56 o -17 5 1 317.27 291.40 21.77 o -16 5 1 131.13 120.08 13.24 o -15 5 1 328.16 322.81 15.01 o -14 5 1 9.42 8.54 8.57 o -13 5 1 81.88 72.53 9.07 o -12 5 1 131.34 105.60 9.18 o -11 5 1 56.89 42.43 7.50 o -10 5 1 168.35 177.37 10.01 o -9 5 1 509.17 485.61 11.64 o -8 5 1 373.78 389.67 10.53 o -7 5 1 38.30 40.37 4.67 o -6 5 1 45.50 57.51 4.12 o -5 5 1 96.12 69.26 4.53 o -4 5 1 834.37 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