#------------------------------------------------------------------------------ #$Date: 2021-09-30 05:22:18 +0300 (Thu, 30 Sep 2021) $ #$Revision: 269400 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/24/2022480.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_2022480 _cell_angle_alpha 90.000 _cell_angle_beta 90.605 _cell_angle_gamma 90.000 _cell_length_a 17.5364 _cell_length_b 10.6593 _cell_length_c 10.1718 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.7600 _cod_data_source_file wv30023_120Ksup14.hkl _cod_data_source_block 3_120K _shelx_title ' 13HM179 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 192.02 _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 70.34 105.49 7.80 o 4 0 0 12878.30 12183.82 243.40 o 5 0 0 1152.61 1253.46 18.32 o 6 0 0 5168.72 5236.65 50.64 o 7 0 0 4965.31 4910.61 39.56 o 8 0 0 1314.19 1427.63 22.76 o 9 0 0 122.45 109.43 8.75 o 10 0 0 4625.49 4611.99 57.32 o 11 0 0 4074.18 4381.59 68.69 o 12 0 0 1491.65 1528.15 33.17 o 13 0 0 1602.43 1580.01 34.88 o 14 0 0 7140.52 7577.75 71.53 o 15 0 0 2884.98 2961.53 45.44 o 16 0 0 349.46 406.55 19.22 o 17 0 0 423.50 451.95 20.39 o 18 0 0 178.70 211.82 31.86 o 19 0 0 2572.35 2587.69 58.87 o 20 0 0 29.46 46.38 20.24 o 21 0 0 553.67 603.26 37.65 o 22 0 0 412.21 435.68 34.82 o 23 0 0 17.29 7.67 24.63 o 2 1 0 3034.01 3091.33 37.96 o 3 1 0 187.53 182.22 3.38 o 4 1 0 1022.04 999.59 9.06 o 5 1 0 2143.48 2090.76 18.06 o 6 1 0 30.05 31.12 2.95 o 7 1 0 2.07 3.84 3.13 o 8 1 0 858.11 897.57 11.62 o 9 1 0 369.06 348.06 8.53 o 10 1 0 263.46 260.31 8.57 o 11 1 0 138.95 146.62 9.22 o 12 1 0 979.20 954.91 16.67 o 13 1 0 1108.85 1145.05 19.71 o 14 1 0 47.96 47.72 8.17 o 15 1 0 246.62 227.05 10.65 o 16 1 0 544.13 565.35 14.70 o 17 1 0 1905.87 1856.44 25.52 o 18 1 0 208.91 208.20 13.38 o 19 1 0 957.67 992.58 24.71 o 20 1 0 9.25 2.97 14.04 o 21 1 0 55.75 62.24 16.67 o 22 1 0 0.38 -12.96 16.76 o 23 1 0 272.95 298.28 28.25 o 2 2 0 2098.26 2135.72 18.00 o 3 2 0 6034.24 6178.32 33.83 o 4 2 0 5114.75 5356.92 34.10 o 5 2 0 165.54 187.17 4.01 o 6 2 0 4657.29 4489.74 23.10 o 7 2 0 6716.58 7439.90 40.94 o 8 2 0 3338.29 3322.56 23.02 o 9 2 0 72.37 58.64 4.62 o 10 2 0 515.55 436.49 9.61 o 11 2 0 838.14 736.77 12.62 o 12 2 0 1529.05 1631.56 18.53 o 13 2 0 4.45 6.10 6.48 o 14 2 0 1251.52 1213.51 20.15 o 15 2 0 439.72 415.31 13.61 o 16 2 0 54.01 47.96 8.75 o 17 2 0 454.69 450.33 13.94 o 18 2 0 2983.03 3026.80 40.86 o 19 2 0 722.61 724.20 22.51 o 20 2 0 226.47 252.46 18.47 o 21 2 0 673.36 701.26 48.70 o 22 2 0 897.00 921.66 47.10 o 2 3 0 11724.32 12275.24 67.66 o 3 3 0 927.93 914.45 8.85 o 4 3 0 806.03 773.74 7.30 o 5 3 0 14025.08 14394.67 96.81 o 6 3 0 4978.49 5021.32 29.92 o 7 3 0 65.83 43.45 3.64 o 8 3 0 1753.18 1565.69 14.73 o 9 3 0 6041.81 5868.05 36.71 o 10 3 0 2420.26 2361.60 20.01 o 11 3 0 237.10 214.71 6.90 o 12 3 0 3065.60 2995.70 24.32 o 13 3 0 4694.57 4552.25 34.20 o 14 3 0 1098.52 1125.97 19.07 o 15 3 0 349.24 376.93 13.86 o 16 3 0 333.85 329.92 13.61 o 17 3 0 287.86 312.47 14.36 o 18 3 0 132.28 170.53 15.11 o 19 3 0 570.02 565.12 23.98 o 20 3 0 678.16 700.97 38.18 o 21 3 0 317.55 356.90 34.48 o 22 3 0 26.79 55.45 25.81 o 2 4 0 147.29 144.38 3.65 o 3 4 0 1244.13 1384.52 16.41 o 4 4 0 145.26 128.32 4.42 o 5 4 0 52.99 84.93 3.67 o 6 4 0 1015.28 1094.93 11.52 o 7 4 0 3.67 18.41 2.90 o 8 4 0 214.16 206.44 6.02 o 9 4 0 61.76 68.01 4.72 o 10 4 0 0.37 7.17 3.89 o 11 4 0 161.67 161.41 6.49 o 12 4 0 181.41 157.80 6.89 o 13 4 0 512.73 498.38 11.16 o 14 4 0 47.58 33.24 7.51 o 15 4 0 10.88 -5.19 7.74 o 16 4 0 63.61 69.86 9.82 o 17 4 0 103.55 105.60 13.57 o 18 4 0 0.03 10.24 17.76 o 19 4 0 19.49 43.85 22.54 o 20 4 0 113.70 129.71 28.98 o 21 4 0 1.81 8.59 26.27 o 22 4 0 0.17 12.48 26.91 o 2 5 0 4119.06 3993.89 26.37 o 3 5 0 5758.82 6121.67 48.67 o 4 5 0 839.07 863.32 10.85 o 5 5 0 5746.18 5818.39 33.63 o 6 5 0 5983.21 5734.42 33.32 o 7 5 0 1706.94 1787.10 15.82 o 8 5 0 1394.55 1340.85 14.63 o 9 5 0 3095.79 2991.18 27.19 o 10 5 0 1145.62 1027.11 26.86 o 11 5 0 93.56 81.33 4.89 o 12 5 0 1843.85 1674.53 46.84 o 13 5 0 1903.32 1825.67 39.10 o 14 5 0 740.65 755.28 17.87 o 15 5 0 490.81 467.86 15.36 o 16 5 0 3733.52 3712.41 45.56 o 17 5 0 1227.79 1197.99 35.47 o 18 5 0 3.28 -7.48 22.02 o 19 5 0 795.98 907.41 46.32 o 20 5 0 1256.60 1411.64 56.91 o 21 5 0 211.01 248.08 34.92 o 1 6 0 2552.98 2648.21 67.43 o 2 6 0 17.12 19.87 2.87 o 3 6 0 1673.17 1593.51 21.02 o 4 6 0 908.29 782.21 9.76 o 5 6 0 415.41 411.13 8.16 o 6 6 0 123.83 130.44 5.10 o 7 6 0 1547.27 1505.75 17.08 o 8 6 0 1617.52 1540.91 17.08 o 9 6 0 17.63 23.42 3.74 o 10 6 0 1947.89 1895.38 27.10 o 11 6 0 1949.55 1849.36 27.51 o 12 6 0 402.68 381.27 12.33 o 13 6 0 1531.36 1503.95 23.89 o 14 6 0 1824.73 1742.31 26.73 o 15 6 0 301.73 319.51 15.84 o 16 6 0 0.27 2.26 12.56 o 17 6 0 74.81 106.97 18.02 o 18 6 0 298.09 331.72 45.02 o 19 6 0 229.46 254.33 33.64 o 20 6 0 25.90 51.55 27.67 o 1 7 0 117.68 170.40 14.74 o 2 7 0 953.72 994.56 34.45 o 3 7 0 316.05 310.12 6.89 o 4 7 0 107.13 108.37 4.44 o 5 7 0 383.87 371.28 11.22 o 6 7 0 171.30 188.91 6.85 o 7 7 0 5.12 9.23 4.30 o 8 7 0 58.41 43.54 4.35 o 9 7 0 1190.51 1179.71 17.88 o 10 7 0 916.14 776.91 30.21 o 11 7 0 55.01 31.90 6.29 o 12 7 0 1129.10 1120.28 22.76 o 13 7 0 8.39 8.77 7.97 o 14 7 0 7.80 5.54 10.76 o 15 7 0 66.50 64.76 13.53 o 16 7 0 627.10 655.71 25.90 o 17 7 0 83.17 52.46 17.58 o 18 7 0 32.18 38.84 47.51 o 19 7 0 12.43 11.80 28.49 o 0 8 0 1307.83 1170.54 34.04 o 1 8 0 1034.82 1036.31 28.28 o 2 8 0 151.18 144.15 8.69 o 3 8 0 1996.08 1953.35 40.50 o 4 8 0 1117.34 1115.98 14.66 o 5 8 0 1568.37 1471.89 24.30 o 6 8 0 906.87 878.83 12.73 o 7 8 0 13031.07 12904.64 78.69 o 8 8 0 4201.31 4215.75 33.26 o 9 8 0 336.67 297.69 8.82 o 10 8 0 65.99 47.42 6.64 o 11 8 0 1587.30 1550.19 26.18 o 12 8 0 1318.70 1300.32 27.50 o 13 8 0 59.74 23.11 8.57 o 14 8 0 1456.11 1405.43 54.39 o 15 8 0 270.10 249.43 16.74 o 16 8 0 29.71 -4.75 18.46 o 17 8 0 648.54 694.26 43.36 o 18 8 0 1039.12 1167.91 54.91 o 1 9 0 370.65 306.25 24.57 o 2 9 0 5.16 31.59 7.26 o 3 9 0 154.08 185.20 16.98 o 4 9 0 9.18 15.88 6.81 o 5 9 0 1799.01 1785.61 25.64 o 6 9 0 16.51 43.52 6.33 o 7 9 0 294.84 298.65 8.29 o 8 9 0 450.06 428.55 10.27 o 9 9 0 54.49 68.71 5.98 o 10 9 0 27.14 16.58 8.78 o 11 9 0 79.02 83.47 11.27 o 12 9 0 150.69 79.18 11.96 o 13 9 0 7.61 -5.69 12.79 o 14 9 0 16.35 8.71 16.56 o 15 9 0 135.72 188.24 30.71 o 16 9 0 140.66 200.31 32.38 o 17 9 0 22.75 35.17 28.02 o 0 10 0 581.94 622.02 44.89 o 1 10 0 669.80 654.01 18.06 o 2 10 0 11.95 16.67 6.93 o 3 10 0 356.98 361.95 12.65 o 4 10 0 1608.44 1605.16 38.23 o 5 10 0 665.88 640.11 16.89 o 6 10 0 26.42 20.80 5.87 o 7 10 0 282.72 316.02 12.46 o 8 10 0 17.21 13.84 11.66 o 9 10 0 226.58 233.27 60.16 o 10 10 0 587.47 628.36 36.71 o 11 10 0 1760.78 1803.36 110.35 o 12 10 0 15.07 11.31 46.13 o 13 10 0 103.60 94.54 79.66 o 14 10 0 514.36 650.41 55.78 o 15 10 0 1075.68 1254.18 55.12 o 16 10 0 27.49 31.66 34.95 o 1 11 0 1388.12 1306.78 42.93 o 2 11 0 1573.47 1561.21 30.74 o 3 11 0 259.73 232.59 17.71 o 4 11 0 156.54 141.32 10.44 o 5 11 0 902.67 986.01 27.05 o 6 11 0 1698.63 1736.51 49.11 o 7 11 0 57.76 47.66 16.76 o 8 11 0 288.12 271.55 21.27 o 9 11 0 389.88 459.54 114.09 o 10 11 0 111.91 96.88 34.80 o 11 11 0 4.79 -22.38 37.67 o 12 11 0 764.02 900.93 89.68 o 13 11 0 603.15 637.47 109.37 o 14 11 0 71.01 59.36 46.78 o 0 12 0 0.09 22.33 20.86 o 1 12 0 1.86 4.89 6.39 o 2 12 0 5.96 17.50 8.52 o 3 12 0 19.56 35.87 9.69 o 4 12 0 10.74 45.40 8.13 o 5 12 0 0.20 16.56 9.97 o 6 12 0 75.56 112.10 22.50 o 7 12 0 0.33 -15.33 25.94 o 8 12 0 320.24 359.77 36.80 o 9 12 0 35.65 -20.06 26.49 o 10 12 0 9.13 -0.77 48.97 o 11 12 0 19.06 3.91 54.99 o 1 13 0 174.35 170.03 15.21 o 2 13 0 1323.70 1427.87 30.40 o 3 13 0 170.45 178.69 16.33 o 4 13 0 550.43 606.30 27.60 o 5 13 0 197.57 215.58 21.25 o 6 13 0 103.11 91.08 26.43 o 7 13 0 2.10 -12.54 21.12 o 8 13 0 130.31 165.59 27.83 o 0 14 0 420.40 510.38 30.77 o 1 14 0 176.71 172.77 15.94 o -22 1 1 53.97 29.92 18.83 o -21 1 1 477.79 476.01 25.43 o -20 1 1 662.07 651.00 23.55 o -19 1 1 433.62 430.13 18.32 o -18 1 1 11.42 7.70 10.71 o -17 1 1 898.25 919.20 18.94 o -16 1 1 2349.30 2340.57 28.18 o -15 1 1 8.35 8.11 7.86 o -14 1 1 952.93 944.05 17.32 o -13 1 1 3045.98 3122.01 32.40 o -12 1 1 2914.55 2799.87 28.73 o -11 1 1 159.67 163.37 10.59 o -10 1 1 2382.94 2150.65 25.52 o -9 1 1 7380.22 7430.52 51.75 o -8 1 1 669.82 561.11 11.00 o -7 1 1 4736.50 5023.79 30.46 o -6 1 1 13039.73 12926.85 68.48 o -5 1 1 9447.61 9638.64 43.93 o -4 1 1 166.54 174.98 4.89 o -3 1 1 30493.97 31395.76 176.29 o -2 1 1 5562.26 5740.46 30.97 o -1 1 1 109.09 117.75 8.53 o 1 1 1 119.43 127.75 8.46 o 2 1 1 8385.72 8683.27 51.09 o 3 1 1 5272.23 5327.24 29.13 o 4 1 1 8893.61 9112.73 60.28 o 5 1 1 5804.69 5725.75 33.92 o 6 1 1 5438.19 5355.08 29.15 o 7 1 1 4.23 5.24 3.18 o 8 1 1 4959.89 5044.13 31.77 o 9 1 1 10185.75 9986.86 52.52 o 10 1 1 1119.23 1152.59 16.22 o 11 1 1 1545.84 1482.53 21.21 o 12 1 1 3803.64 3704.58 33.47 o 13 1 1 4647.90 4665.05 39.40 o 14 1 1 1911.01 1935.66 25.76 o 15 1 1 826.96 793.88 18.10 o 16 1 1 4474.75 4454.37 41.92 o 17 1 1 223.65 241.00 11.40 o 18 1 1 572.17 588.79 18.84 o 19 1 1 1737.15 1769.12 31.84 o 20 1 1 595.22 634.64 22.75 o 21 1 1 50.24 31.36 15.97 o 22 1 1 137.84 157.23 23.40 o -22 2 1 344.73 364.97 36.92 o -21 2 1 730.63 737.94 33.18 o -20 2 1 43.49 41.58 15.86 o -19 2 1 471.17 503.73 23.16 o -18 2 1 402.61 402.83 22.68 o -17 2 1 18.83 15.49 8.75 o -16 2 1 1369.26 1352.37 21.34 o -15 2 1 2365.18 2383.32 27.15 o -14 2 1 1517.70 1496.23 22.48 o -13 2 1 348.39 335.18 10.11 o -12 2 1 90.60 70.96 6.41 o -11 2 1 5145.11 5228.69 46.50 o -10 2 1 3617.79 3811.96 38.16 o -9 2 1 334.99 382.21 8.53 o -8 2 1 6265.65 6224.15 42.05 o -7 2 1 2695.28 2613.89 20.49 o -6 2 1 3.16 8.66 2.28 o -5 2 1 1127.05 1103.71 10.42 o -4 2 1 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-14 3 1 143.82 142.51 8.20 o -13 3 1 454.50 468.11 11.60 o -12 3 1 1226.44 1222.18 17.79 o -11 3 1 200.57 211.62 7.18 o -10 3 1 6819.83 7274.90 53.77 o -9 3 1 4277.02 4427.63 46.29 o -8 3 1 6.84 5.57 2.47 o -7 3 1 466.11 519.37 9.71 o -6 3 1 2401.26 2352.29 20.85 o -5 3 1 2737.05 2788.93 20.03 o -4 3 1 1336.80 1295.76 12.33 o -3 3 1 813.44 840.04 12.78 o -2 3 1 4085.53 4248.94 36.24 o -1 3 1 686.89 737.41 9.73 o 0 3 1 553.70 528.05 6.99 o 1 3 1 2519.57 2712.77 18.43 o 2 3 1 659.91 656.64 6.88 o 3 3 1 121.04 141.93 3.57 o 4 3 1 70.01 73.60 3.65 o 5 3 1 2833.94 2937.63 17.95 o 6 3 1 7.56 15.49 2.60 o 7 3 1 4686.19 4879.82 45.74 o 8 3 1 1702.85 2064.12 22.99 o 9 3 1 474.13 471.47 8.70 o 10 3 1 985.94 946.06 12.08 o 11 3 1 60.57 63.55 4.89 o 12 3 1 832.24 844.64 12.94 o 13 3 1 579.01 547.91 11.34 o 14 3 1 153.67 146.83 7.61 o 15 3 1 458.46 461.45 12.82 o 16 3 1 162.95 166.91 9.94 o 17 3 1 697.16 730.68 19.71 o 18 3 1 92.23 76.31 15.57 o 19 3 1 261.88 266.36 21.25 o 20 3 1 68.14 74.47 23.12 o 21 3 1 83.75 144.31 28.69 o 22 3 1 0.58 25.44 32.25 o -22 4 1 672.92 710.49 45.38 o -21 4 1 697.33 768.72 44.60 o -20 4 1 97.89 141.36 27.89 o -19 4 1 710.94 747.20 29.73 o -18 4 1 1234.13 1328.90 33.77 o -17 4 1 302.21 311.06 15.42 o -16 4 1 225.91 180.66 10.95 o -15 4 1 1600.96 1595.46 25.59 o -14 4 1 1296.88 1276.28 22.19 o -13 4 1 9.55 -2.36 4.54 o -12 4 1 1552.57 1387.82 39.47 o -11 4 1 2655.74 2547.90 31.20 o -10 4 1 54.16 34.46 6.73 o -9 4 1 121.89 108.47 7.07 o -8 4 1 4917.10 4936.73 40.75 o -7 4 1 6078.46 6015.15 38.11 o -6 4 1 657.51 689.42 10.47 o -5 4 1 1714.92 1806.96 15.88 o -4 4 1 6676.46 6424.11 66.76 o -3 4 1 604.40 519.64 7.33 o -2 4 1 122.92 131.71 4.06 o -1 4 1 7462.04 7668.18 49.38 o 0 4 1 20415.45 21028.01 125.75 o 1 4 1 4024.17 3918.64 29.21 o 2 4 1 5228.87 5514.49 33.36 o 3 4 1 8018.38 7843.46 58.99 o 4 4 1 1689.39 1581.92 12.16 o 5 4 1 722.17 765.61 9.77 o 6 4 1 10035.25 10014.65 56.54 o 7 4 1 17766.93 18520.74 84.52 o 8 4 1 3786.09 3785.14 38.99 o 9 4 1 454.73 430.70 9.79 o 10 4 1 4295.53 3983.86 64.12 o 11 4 1 3472.15 3307.20 53.77 o 12 4 1 245.34 244.06 8.00 o 13 4 1 1592.42 1464.51 30.22 o 14 4 1 3989.22 3935.94 38.84 o 15 4 1 2238.80 2160.26 29.87 o 16 4 1 10.31 16.31 9.72 o 17 4 1 720.25 737.63 25.05 o 18 4 1 1112.12 1128.13 38.77 o 19 4 1 686.69 720.89 43.60 o 20 4 1 111.53 128.89 28.41 o 21 4 1 1253.03 1263.03 55.11 o 22 4 1 747.62 841.65 48.03 o -21 5 1 118.71 136.83 38.38 o -20 5 1 71.20 89.23 28.29 o -19 5 1 185.22 221.51 31.27 o -18 5 1 15.54 32.57 21.19 o -17 5 1 770.93 769.44 28.95 o -16 5 1 814.64 812.98 22.97 o -15 5 1 342.69 346.54 13.86 o -14 5 1 7.16 -7.46 8.64 o -13 5 1 531.37 558.57 14.90 o -12 5 1 568.88 503.88 13.69 o -11 5 1 156.05 132.36 8.41 o -10 5 1 467.34 484.59 12.39 o -9 5 1 1662.26 1654.71 21.07 o -8 5 1 458.87 472.15 10.69 o -7 5 1 13.61 15.44 4.32 o -6 5 1 119.44 92.58 4.70 o -5 5 1 310.80 271.10 7.22 o -4 5 1 2276.35 2271.66 32.95 o -3 5 1 2963.97 3225.48 31.24 o -2 5 1 2868.21 2959.16 32.56 o -1 5 1 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