#------------------------------------------------------------------------------ #$Date: 2021-10-20 05:24:09 +0300 (Wed, 20 Oct 2021) $ #$Revision: 270046 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/39/2243942.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_2243942 _cell_angle_alpha 90.000 _cell_angle_beta 90.489 _cell_angle_gamma 90.000 _cell_length_a 13.9171 _cell_length_b 9.5114 _cell_length_c 14.4487 _exptl_crystal_F_000 868.00 _reflns_d_resolution_high 0.7824 _cod_data_source_file hb7987Form_IIsup3.hkl _cod_data_source_block Form_II _shelx_title ' imk8_auto_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 278.16 _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 1 0 0 320.38 324.61 3.72 o 2 0 0 3496.59 3539.16 27.33 o 3 0 0 3915.45 3716.22 46.37 o 4 0 0 343.76 373.65 3.56 o 5 0 0 1956.68 2303.39 22.27 o 6 0 0 934.94 879.90 9.69 o 7 0 0 14543.07 14758.24 127.12 o 8 0 0 793.47 749.67 8.70 o 9 0 0 6895.17 6989.03 66.87 o 10 0 0 1086.34 1107.32 13.85 o 11 0 0 143.93 174.79 4.65 o 12 0 0 11.75 11.96 2.52 o 13 0 0 618.36 619.01 5.50 o 14 0 0 411.62 417.02 4.37 o 15 0 0 1492.79 1475.73 27.12 o 16 0 0 2927.15 3057.00 35.11 o 17 0 0 117.17 113.07 4.55 o 1 1 0 3899.27 3725.76 24.91 o 2 1 0 2037.72 1962.68 21.21 o 3 1 0 10645.73 10551.31 62.89 o 4 1 0 1762.11 1650.19 10.42 o 5 1 0 2363.89 2286.36 17.98 o 6 1 0 950.50 928.89 5.50 o 7 1 0 1145.09 1206.52 6.90 o 8 1 0 1296.53 1370.23 10.14 o 9 1 0 10.71 15.04 1.75 o 10 1 0 2317.95 2211.43 10.40 o 11 1 0 206.44 198.29 2.25 o 12 1 0 2314.65 2330.52 13.76 o 13 1 0 17.41 21.54 1.73 o 14 1 0 160.88 153.63 2.19 o 15 1 0 20.29 23.55 2.02 o 16 1 0 28.51 32.66 1.52 o 17 1 0 205.21 185.87 3.13 o 0 2 0 16896.30 17208.99 143.21 o 1 2 0 8659.15 8392.44 58.15 o 2 2 0 1194.03 1063.41 14.79 o 3 2 0 7657.36 7383.97 48.00 o 4 2 0 3407.04 3309.17 24.20 o 5 2 0 647.01 591.73 4.84 o 6 2 0 367.62 377.07 4.52 o 7 2 0 233.72 209.86 2.76 o 8 2 0 1246.13 1327.20 8.51 o 9 2 0 1786.35 1914.97 13.06 o 10 2 0 301.12 304.01 2.58 o 11 2 0 20.64 17.59 1.44 o 12 2 0 14.22 12.35 1.56 o 13 2 0 143.40 151.09 1.98 o 14 2 0 44.79 46.17 1.83 o 15 2 0 102.01 105.12 2.32 o 16 2 0 206.02 202.12 4.37 o 17 2 0 148.69 125.96 2.45 o 1 3 0 340.92 339.61 3.15 o 2 3 0 6279.16 6289.64 39.81 o 3 3 0 6928.86 6848.38 43.38 o 4 3 0 522.19 484.20 3.84 o 5 3 0 4248.02 3966.37 27.58 o 6 3 0 87.67 78.19 1.74 o 7 3 0 16.38 16.99 1.46 o 8 3 0 810.52 888.72 10.97 o 9 3 0 11.82 13.88 1.34 o 10 3 0 4988.64 4916.94 21.50 o 11 3 0 574.80 575.90 3.73 o 12 3 0 1583.70 1677.92 7.75 o 13 3 0 197.79 188.63 2.25 o 14 3 0 221.26 230.27 2.61 o 15 3 0 581.58 628.69 8.34 o 16 3 0 18.94 21.64 1.18 o 17 3 0 104.59 80.43 2.54 o 0 4 0 7314.94 7109.12 78.62 o 1 4 0 24.65 24.49 1.39 o 2 4 0 7549.28 7346.51 52.76 o 3 4 0 638.64 662.30 5.42 o 4 4 0 1178.43 1115.55 6.97 o 5 4 0 5273.37 5192.07 24.92 o 6 4 0 54.51 62.52 1.45 o 7 4 0 3504.27 3389.34 25.38 o 8 4 0 1106.43 1046.83 6.01 o 9 4 0 3470.10 3426.63 19.68 o 10 4 0 2086.97 2108.68 12.44 o 11 4 0 180.29 207.32 2.13 o 12 4 0 593.69 590.60 5.35 o 13 4 0 85.91 96.18 1.95 o 14 4 0 384.54 381.82 4.19 o 15 4 0 379.04 383.88 4.82 o 16 4 0 306.54 299.73 3.80 o 1 5 0 7603.00 7339.41 37.39 o 2 5 0 4777.25 4942.91 24.49 o 3 5 0 303.19 287.63 2.19 o 4 5 0 38.20 41.70 1.17 o 5 5 0 460.82 407.62 2.88 o 6 5 0 188.83 183.61 2.05 o 7 5 0 5233.34 5192.78 22.45 o 8 5 0 2270.41 2180.64 11.61 o 9 5 0 487.40 465.00 4.15 o 10 5 0 148.27 161.57 2.71 o 11 5 0 156.79 159.54 2.41 o 12 5 0 194.27 210.31 2.58 o 13 5 0 18.67 19.85 1.74 o 14 5 0 1052.89 1096.05 10.85 o 15 5 0 1102.94 1116.24 14.49 o 16 5 0 75.46 62.43 1.43 o 0 6 0 588.72 665.90 6.24 o 1 6 0 12.76 23.73 1.61 o 2 6 0 534.47 498.03 3.22 o 3 6 0 366.30 307.11 2.81 o 4 6 0 300.17 243.32 2.30 o 5 6 0 20.73 14.58 1.22 o 6 6 0 649.78 643.69 3.83 o 7 6 0 2859.53 2897.98 12.86 o 8 6 0 221.96 231.49 4.12 o 9 6 0 140.00 143.20 1.95 o 10 6 0 82.47 78.21 1.84 o 11 6 0 558.93 588.98 3.66 o 12 6 0 9.52 10.31 1.60 o 13 6 0 498.10 540.14 4.17 o 14 6 0 104.87 103.93 2.11 o 15 6 0 161.40 159.10 2.97 o 1 7 0 45.93 59.21 1.54 o 2 7 0 3951.68 4005.73 16.80 o 3 7 0 425.26 418.12 2.54 o 4 7 0 45.56 43.98 1.39 o 5 7 0 2181.67 2174.03 8.30 o 6 7 0 683.16 712.35 4.07 o 7 7 0 2234.61 2258.53 10.72 o 8 7 0 747.89 726.82 5.01 o 9 7 0 969.27 965.58 9.60 o 10 7 0 318.65 330.75 3.19 o 11 7 0 381.17 395.97 3.50 o 12 7 0 661.60 657.04 7.92 o 13 7 0 209.24 213.44 2.40 o 14 7 0 897.57 788.89 11.39 o 0 8 0 194.96 218.85 3.38 o 1 8 0 685.82 690.83 6.88 o 2 8 0 945.18 967.20 6.39 o 3 8 0 285.80 295.43 3.73 o 4 8 0 269.00 267.80 2.33 o 5 8 0 719.79 713.74 4.20 o 6 8 0 216.48 219.61 3.01 o 7 8 0 184.83 197.15 2.46 o 8 8 0 449.43 436.23 3.99 o 9 8 0 291.86 297.70 2.67 o 10 8 0 762.68 784.94 6.19 o 11 8 0 1204.57 1268.92 10.44 o 12 8 0 8.87 7.42 1.20 o 13 8 0 126.55 109.24 1.93 o 1 9 0 777.43 814.10 5.89 o 2 9 0 48.31 49.94 1.90 o 3 9 0 805.38 844.35 4.65 o 4 9 0 204.58 222.03 2.57 o 5 9 0 58.89 68.24 2.13 o 6 9 0 637.86 693.47 7.20 o 7 9 0 32.18 34.34 1.89 o 8 9 0 1465.43 1495.65 16.00 o 9 9 0 1123.25 1180.38 11.05 o 10 9 0 243.78 259.42 3.25 o 11 9 0 36.83 39.76 1.52 o 0 10 0 32.08 42.56 2.72 o 1 10 0 690.24 743.26 6.04 o 2 10 0 13.92 17.74 1.64 o 3 10 0 396.19 422.08 3.11 o 4 10 0 761.09 779.05 8.95 o 5 10 0 28.29 34.94 2.17 o 6 10 0 990.84 1103.13 13.93 o 7 10 0 9.32 14.49 1.72 o 8 10 0 204.90 198.37 4.33 o 9 10 0 27.92 29.77 1.85 o 10 10 0 213.04 170.66 4.09 o 1 11 0 175.35 194.84 2.44 o 2 11 0 15.81 12.05 2.44 o 3 11 0 10.58 14.35 2.02 o 4 11 0 7.38 8.72 1.49 o 5 11 0 116.31 118.30 4.80 o 6 11 0 3.48 1.93 1.68 o 7 11 0 219.80 179.41 6.86 o 0 12 0 167.80 139.13 7.59 o 1 12 0 204.17 153.26 3.16 o 2 12 0 43.56 26.84 1.50 o -17 1 1 240.51 212.85 4.09 o -16 1 1 132.52 147.99 2.58 o -15 1 1 337.88 355.47 3.10 o -14 1 1 39.82 43.83 1.75 o -13 1 1 688.48 682.57 4.83 o -12 1 1 1201.18 1211.55 6.36 o -11 1 1 1907.14 1943.27 10.74 o -10 1 1 6258.38 6400.68 26.42 o -9 1 1 210.94 227.39 2.38 o -8 1 1 543.58 585.57 5.10 o -7 1 1 405.08 404.67 5.08 o -6 1 1 16.25 20.97 1.39 o -5 1 1 246.04 211.89 1.94 o -4 1 1 12323.07 12832.00 78.15 o -3 1 1 850.36 788.61 5.36 o -2 1 1 2649.51 2710.34 17.61 o -1 1 1 147.19 158.86 2.00 o 0 1 1 85.31 100.41 0.86 o 1 1 1 10073.15 9668.34 123.22 o 2 1 1 717.94 696.44 5.21 o 3 1 1 26038.19 26546.98 161.29 o 4 1 1 22575.96 22827.11 136.51 o 5 1 1 12068.02 12071.46 76.03 o 6 1 1 5099.28 4821.26 27.15 o 7 1 1 188.31 198.61 2.13 o 8 1 1 39.63 52.13 1.64 o 9 1 1 412.72 442.43 5.47 o 10 1 1 1715.88 1752.18 7.94 o 11 1 1 104.44 99.61 1.71 o 12 1 1 5063.65 5171.38 24.49 o 13 1 1 576.20 587.03 3.43 o 14 1 1 278.07 294.70 2.55 o 15 1 1 233.96 229.30 2.52 o 16 1 1 57.15 57.00 1.57 o 17 1 1 37.01 30.00 1.91 o -17 2 1 270.69 226.64 4.09 o -16 2 1 325.69 338.56 3.22 o -15 2 1 1291.61 1325.58 11.58 o -14 2 1 663.06 629.60 4.79 o -13 2 1 128.51 140.37 2.15 o -12 2 1 50.11 49.49 1.80 o -11 2 1 350.33 371.43 3.35 o -10 2 1 956.36 959.07 6.76 o -9 2 1 6534.74 6695.29 44.81 o -8 2 1 3336.16 3296.13 22.78 o -7 2 1 7928.78 7569.83 83.97 o -6 2 1 4000.99 3815.60 49.00 o -5 2 1 1714.61 1572.62 9.86 o -4 2 1 1304.56 1451.73 11.21 o -3 2 1 1855.07 1817.56 10.87 o -2 2 1 11985.70 11858.77 67.21 o -1 2 1 5752.67 5656.00 39.72 o 0 2 1 17785.17 18394.28 109.34 o 1 2 1 3409.36 3253.25 23.67 o 2 2 1 1904.56 1773.97 12.50 o 3 2 1 2922.85 2676.88 33.27 o 4 2 1 1382.87 1379.52 13.22 o 5 2 1 2910.22 2710.07 16.66 o 6 2 1 20.85 26.12 1.56 o 7 2 1 11108.93 10589.48 91.09 o 8 2 1 187.53 190.67 2.68 o 9 2 1 6997.68 6802.45 48.62 o 10 2 1 155.03 164.69 2.53 o 11 2 1 119.98 139.10 1.72 o 12 2 1 345.36 356.25 3.27 o 13 2 1 472.83 456.09 3.76 o 14 2 1 385.60 385.70 3.37 o 15 2 1 962.97 992.40 7.43 o 16 2 1 1722.59 1761.05 18.22 o 17 2 1 67.14 67.21 2.30 o -17 3 1 73.96 54.00 1.97 o -16 3 1 184.10 183.98 3.41 o -15 3 1 48.15 54.30 1.59 o -14 3 1 1941.69 1986.80 23.08 o -13 3 1 13.05 12.80 1.89 o -12 3 1 3291.08 3416.19 21.11 o -11 3 1 51.95 59.39 1.86 o -10 3 1 333.52 366.37 2.61 o -9 3 1 675.52 704.23 6.33 o -8 3 1 955.98 842.66 11.83 o -7 3 1 946.97 864.43 12.81 o -6 3 1 1136.78 1037.38 14.41 o -5 3 1 5036.92 4741.02 34.63 o -4 3 1 38.83 52.47 1.35 o -3 3 1 838.23 745.94 4.98 o -2 3 1 6511.56 6451.54 48.29 o -1 3 1 573.48 496.96 4.57 o 0 3 1 2519.78 2374.17 14.02 o 1 3 1 1724.05 1523.56 11.78 o 2 3 1 4440.74 4157.95 32.60 o 3 3 1 63.03 59.14 1.19 o 4 3 1 5222.18 5097.00 27.79 o 5 3 1 539.08 528.04 4.53 o 6 3 1 1168.07 1163.14 7.84 o 7 3 1 41.56 36.36 1.56 o 8 3 1 4061.76 3851.26 37.99 o 9 3 1 249.84 246.89 2.07 o 10 3 1 2139.03 2150.72 16.10 o 11 3 1 209.40 205.92 2.20 o 12 3 1 55.05 62.21 1.78 o 13 3 1 16.62 22.13 1.87 o 14 3 1 474.05 479.85 5.96 o 15 3 1 114.78 117.36 2.17 o 16 3 1 325.16 321.80 4.38 o 17 3 1 104.77 96.51 4.36 o -16 4 1 376.85 356.57 12.96 o -15 4 1 224.19 220.76 4.09 o -14 4 1 266.91 273.22 4.75 o -13 4 1 156.39 163.41 2.36 o -12 4 1 2.48 4.76 1.65 o -11 4 1 2807.75 2858.76 13.32 o -10 4 1 294.24 287.73 2.40 o -9 4 1 11.83 14.33 1.43 o -8 4 1 47.94 45.53 1.57 o -7 4 1 826.91 806.60 7.27 o -6 4 1 120.24 135.69 2.05 o -5 4 1 64.24 57.29 1.38 o -4 4 1 12.68 18.70 1.05 o -3 4 1 705.15 654.17 8.46 o -2 4 1 612.33 469.12 7.94 o -1 4 1 4.24 1.75 1.07 o 0 4 1 1459.95 1546.14 10.11 o 1 4 1 195.72 241.98 3.29 o 2 4 1 0.98 5.67 1.24 o 3 4 1 367.16 354.51 3.90 o 4 4 1 2980.33 2862.87 14.27 o 5 4 1 2931.52 2799.94 13.32 o 6 4 1 49.50 47.79 1.48 o 7 4 1 405.64 429.87 4.10 o 8 4 1 1677.15 1688.00 7.66 o 9 4 1 855.86 829.34 4.30 o 10 4 1 97.85 90.72 1.66 o 11 4 1 1191.92 1233.89 8.53 o 12 4 1 663.02 654.20 5.87 o 13 4 1 477.93 501.34 4.18 o 14 4 1 51.30 51.72 1.96 o 15 4 1 66.20 77.85 1.69 o 16 4 1 42.22 36.95 1.77 o -16 5 1 36.01 30.64 1.25 o -15 5 1 20.82 22.34 1.29 o -14 5 1 135.69 151.00 1.78 o -13 5 1 10.52 10.89 1.79 o -12 5 1 359.39 361.53 3.70 o -11 5 1 492.19 484.13 3.49 o -10 5 1 204.41 200.73 2.23 o -9 5 1 113.83 104.33 1.72 o -8 5 1 272.10 268.03 2.36 o -7 5 1 665.10 639.98 4.42 o -6 5 1 128.55 129.87 2.08 o -5 5 1 3636.63 3476.38 19.12 o -4 5 1 983.57 1001.40 5.69 o -3 5 1 2748.51 2592.02 12.66 o -2 5 1 11231.55 11656.90 58.82 o -1 5 1 548.22 587.76 3.69 o 0 5 1 212.60 215.31 2.21 o 1 5 1 137.01 162.26 2.51 o 2 5 1 2760.73 2627.99 14.92 o 3 5 1 383.84 369.11 3.44 o 4 5 1 680.86 635.38 3.70 o 5 5 1 4250.26 4303.07 21.52 o 6 5 1 222.52 227.95 2.49 o 7 5 1 1213.69 1167.86 5.90 o 8 5 1 1461.12 1482.69 7.84 o 9 5 1 8.32 10.02 1.70 o 10 5 1 224.87 248.48 2.90 o 11 5 1 716.73 729.64 4.39 o 12 5 1 146.62 149.26 2.39 o 13 5 1 23.30 25.74 1.75 o 14 5 1 518.00 548.61 6.97 o 15 5 1 12.69 15.07 1.13 o 16 5 1 145.68 115.42 2.25 o -15 6 1 352.54 334.83 3.61 o -14 6 1 17.94 17.36 1.23 o -13 6 1 57.72 68.47 1.73 o -12 6 1 256.17 276.01 3.54 o -11 6 1 1491.81 1526.16 10.20 o -10 6 1 359.00 371.05 3.26 o -9 6 1 3539.35 3631.79 19.40 o -8 6 1 312.04 315.39 2.21 o -7 6 1 126.12 138.33 1.64 o -6 6 1 717.07 729.68 6.41 o -5 6 1 512.33 499.75 3.12 o -4 6 1 843.22 744.80 4.35 o -3 6 1 132.31 146.22 1.71 o -2 6 1 4793.81 4500.50 23.39 o -1 6 1 1486.91 1376.50 7.69 o 0 6 1 2213.88 2132.56 11.27 o 1 6 1 16.86 26.97 1.36 o 2 6 1 3105.95 3184.52 18.24 o 3 6 1 26.81 28.98 1.57 o 4 6 1 3097.13 3112.74 16.25 o 5 6 1 3900.41 4032.14 19.42 o 6 6 1 348.13 363.42 2.43 o 7 6 1 1687.67 1702.44 8.65 o 8 6 1 223.72 212.24 2.21 o 9 6 1 384.83 407.82 3.74 o 10 6 1 489.14 497.62 3.24 o 11 6 1 2244.41 2343.38 13.32 o 12 6 1 240.65 239.05 3.13 o 13 6 1 351.31 369.64 3.05 o 14 6 1 934.35 987.35 14.87 o 15 6 1 134.79 112.79 2.59 o -14 7 1 347.76 322.27 4.14 o -13 7 1 20.70 20.32 1.40 o -12 7 1 419.42 420.89 4.18 o -11 7 1 328.51 332.08 4.55 o -10 7 1 593.37 601.85 4.94 o -9 7 1 246.32 267.06 4.90 o -8 7 1 1691.51 1664.07 11.81 o -7 7 1 1334.62 1367.07 6.51 o -6 7 1 47.36 53.80 1.46 o -5 7 1 484.52 487.59 4.90 o -4 7 1 332.40 335.44 2.29 o -3 7 1 88.57 99.44 1.47 o -2 7 1 535.44 531.81 3.63 o -1 7 1 939.92 880.62 7.58 o 0 7 1 535.06 562.40 3.48 o 1 7 1 6318.45 6501.02 28.09 o 2 7 1 242.15 229.07 1.92 o 3 7 1 351.64 345.55 2.38 o 4 7 1 77.77 93.23 1.47 o 5 7 1 165.06 178.82 1.70 o 6 7 1 724.17 720.63 3.76 o 7 7 1 42.49 43.14 1.75 o 8 7 1 605.92 611.35 6.09 o 9 7 1 256.74 237.27 2.42 o 10 7 1 213.92 225.01 2.77 o 11 7 1 37.19 39.32 2.05 o 12 7 1 52.11 59.94 1.71 o 13 7 1 37.69 42.44 1.48 o 14 7 1 500.79 428.24 11.74 o -13 8 1 1075.76 910.44 34.28 o -12 8 1 579.67 575.34 6.10 o -11 8 1 129.26 135.44 2.05 o -10 8 1 1.36 1.17 1.64 o -9 8 1 77.35 81.62 2.00 o -8 8 1 249.59 248.68 2.56 o -7 8 1 47.74 56.38 2.00 o -6 8 1 459.94 475.94 3.40 o -5 8 1 1.43 2.72 1.61 o -4 8 1 1070.30 1109.05 5.36 o -3 8 1 237.94 256.81 2.25 o -2 8 1 109.44 106.23 1.97 o -1 8 1 1280.36 1291.14 6.92 o 0 8 1 225.99 220.92 2.65 o 1 8 1 10.24 15.47 1.63 o 2 8 1 256.64 279.03 2.30 o 3 8 1 2941.45 2987.79 11.36 o 4 8 1 144.23 158.29 1.84 o 5 8 1 56.50 61.41 1.70 o 6 8 1 24.23 30.37 1.79 o 7 8 1 132.24 139.17 2.10 o 8 8 1 3.78 4.38 1.76 o 9 8 1 119.68 117.55 2.03 o 10 8 1 680.84 711.77 7.57 o 11 8 1 73.50 85.79 1.93 o 12 8 1 88.75 79.70 1.63 o 13 8 1 337.60 279.97 7.79 o -11 9 1 2.53 3.88 1.15 o -10 9 1 9.86 14.15 1.81 o -9 9 1 274.58 293.38 5.93 o -8 9 1 5.53 7.44 1.80 o -7 9 1 539.48 533.85 6.09 o -6 9 1 88.68 88.76 2.03 o -5 9 1 813.70 831.08 12.59 o -4 9 1 714.53 698.52 4.26 o -3 9 1 16.00 20.81 1.87 o -2 9 1 31.33 35.43 1.74 o -1 9 1 13.02 15.51 1.79 o 0 9 1 0.29 1.74 1.73 o 1 9 1 510.03 507.77 3.85 o 2 9 1 589.18 603.38 6.91 o 3 9 1 4.97 6.76 1.85 o 4 9 1 19.09 21.03 2.09 o 5 9 1 409.66 414.89 4.71 o 6 9 1 495.38 522.86 4.38 o 7 9 1 29.72 29.81 1.85 o 8 9 1 30.27 36.13 1.88 o 9 9 1 173.10 190.85 3.82 o 10 9 1 11.78 15.66 1.60 o 11 9 1 299.14 279.42 8.43 o -10 10 1 9.94 8.71 1.70 o -9 10 1 237.94 248.03 4.12 o -8 10 1 73.82 71.27 2.41 o -7 10 1 286.26 275.53 9.27 o -6 10 1 275.75 298.19 5.67 o -5 10 1 40.03 43.76 1.92 o -4 10 1 1285.52 1313.11 15.27 o -3 10 1 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