#------------------------------------------------------------------------------ #$Date: 2023-08-31 05:01:42 +0300 (Thu, 31 Aug 2023) $ #$Revision: 285924 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/28/2022849.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_2022849 _cell_angle_alpha 90.000 _cell_angle_beta 92.864 _cell_angle_gamma 90.000 _cell_length_a 7.5265 _cell_length_b 13.4070 _cell_length_c 12.6580 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.8132 _cod_data_source_file wm5692Isup2.hkl _cod_data_source_block I _shelx_title ' I.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 190.66 _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 0 506.38 393.74 11.19 o 4 0 0 3820.46 3843.43 118.86 o 6 0 0 503.66 495.75 14.67 o 8 0 0 1553.67 1658.13 42.85 o 1 1 0 1809.16 2022.46 21.56 o 2 1 0 152.41 148.00 2.98 o 3 1 0 614.06 577.49 9.92 o 4 1 0 10890.76 10882.20 143.71 o 5 1 0 613.55 654.86 12.24 o 6 1 0 999.44 1002.22 14.48 o 7 1 0 564.04 560.68 12.30 o 8 1 0 428.00 447.84 13.98 o 9 1 0 154.30 189.54 10.88 o 0 2 0 14279.67 14807.19 327.20 o 1 2 0 2638.23 2615.79 23.26 o 2 2 0 3063.80 3362.67 44.38 o 3 2 0 4533.65 4317.24 53.80 o 4 2 0 3402.08 3468.06 52.42 o 5 2 0 4668.97 4643.89 36.54 o 6 2 0 0.92 3.68 1.35 o 7 2 0 175.49 171.43 7.36 o 8 2 0 20.45 20.90 3.24 o 9 2 0 275.64 338.05 14.40 o 1 3 0 41.64 48.63 2.15 o 2 3 0 2761.81 2952.15 31.25 o 3 3 0 2220.78 2214.34 30.81 o 4 3 0 8155.49 7841.98 96.50 o 5 3 0 425.86 444.34 7.93 o 6 3 0 303.15 319.13 6.85 o 7 3 0 202.85 226.12 9.13 o 8 3 0 2672.36 2768.32 41.39 o 9 3 0 26.23 27.43 7.28 o 0 4 0 26157.85 25936.19 1169.02 o 1 4 0 2342.74 2532.36 27.43 o 2 4 0 397.40 445.34 9.19 o 3 4 0 1969.40 2013.86 33.29 o 4 4 0 519.66 478.75 23.80 o 5 4 0 2993.74 2988.24 34.32 o 6 4 0 545.96 542.19 12.11 o 7 4 0 1977.91 1968.14 33.49 o 8 4 0 487.27 519.44 14.24 o 1 5 0 1035.19 1063.63 19.44 o 2 5 0 33.45 31.82 4.38 o 3 5 0 2239.76 2257.39 37.59 o 4 5 0 384.62 359.28 9.62 o 5 5 0 895.91 885.37 14.55 o 6 5 0 129.56 127.47 6.74 o 7 5 0 145.33 150.52 7.24 o 8 5 0 627.09 648.10 16.98 o 0 6 0 16257.54 16101.94 708.36 o 1 6 0 2406.66 2585.05 38.55 o 2 6 0 407.08 470.65 24.73 o 3 6 0 152.11 160.03 10.34 o 4 6 0 3367.99 3328.48 42.49 o 5 6 0 1869.65 1824.96 27.29 o 6 6 0 113.78 123.61 6.64 o 7 6 0 10.16 9.44 2.74 o 8 6 0 379.38 372.19 13.44 o 1 7 0 8187.44 7944.56 149.59 o 2 7 0 581.23 663.04 20.05 o 3 7 0 4799.04 4884.71 67.38 o 4 7 0 810.23 807.44 14.68 o 5 7 0 23.37 24.85 3.15 o 6 7 0 120.44 118.84 7.36 o 7 7 0 0.70 0.46 2.01 o 8 7 0 268.75 272.12 12.43 o 0 8 0 7313.52 6927.92 131.63 o 1 8 0 49.26 37.38 3.41 o 2 8 0 2811.02 2877.39 51.02 o 3 8 0 3121.57 3102.19 47.09 o 4 8 0 287.22 305.55 8.39 o 5 8 0 1011.69 988.91 23.72 o 6 8 0 137.10 126.53 7.97 o 7 8 0 441.47 446.79 22.99 o 8 8 0 16.05 18.31 9.06 o 1 9 0 917.88 899.09 14.75 o 2 9 0 468.29 454.24 10.31 o 3 9 0 14.72 15.44 3.46 o 4 9 0 5019.10 4992.66 61.79 o 5 9 0 19.45 18.98 4.55 o 6 9 0 486.36 469.14 19.74 o 7 9 0 106.18 95.77 7.46 o 0 10 0 1147.72 1083.75 42.20 o 1 10 0 435.72 432.25 10.11 o 2 10 0 3118.46 3036.84 59.51 o 3 10 0 3721.07 3607.70 40.40 o 4 10 0 152.99 163.92 9.00 o 5 10 0 3269.45 3259.33 58.75 o 6 10 0 263.87 265.76 12.02 o 7 10 0 289.08 295.75 12.00 o 1 11 0 4140.92 3929.05 64.47 o 2 11 0 803.37 788.22 23.30 o 3 11 0 800.85 823.17 18.22 o 4 11 0 129.75 132.37 10.92 o 5 11 0 25.32 20.12 3.87 o 6 11 0 1.29 2.89 2.50 o 0 12 0 472.29 431.54 34.45 o 1 12 0 43.68 35.53 6.04 o 2 12 0 571.12 588.42 23.54 o 3 12 0 137.46 141.26 8.42 o 4 12 0 308.85 314.37 18.68 o 5 12 0 3.37 9.10 3.15 o 6 12 0 247.81 260.30 13.01 o 1 13 0 632.68 633.20 23.66 o 2 13 0 868.79 870.47 24.59 o 3 13 0 566.28 581.46 22.01 o 4 13 0 13.51 17.78 3.86 o 5 13 0 80.63 78.71 7.84 o 0 14 0 967.28 1024.30 52.93 o 1 14 0 49.97 60.98 8.67 o 2 14 0 125.55 126.90 8.18 o 3 14 0 197.56 202.77 13.70 o 4 14 0 651.39 672.50 23.93 o 1 15 0 79.63 91.06 7.49 o 2 15 0 40.32 37.31 4.01 o 3 15 0 11.38 17.13 3.90 o 0 16 0 256.23 236.21 12.64 o 1 16 0 74.23 80.73 5.01 o 2 16 0 0.08 1.43 1.95 o -9 0 1 38.25 52.54 7.51 o -7 0 1 174.99 168.73 10.48 o -5 0 1 1525.23 1497.57 26.29 o -3 0 1 10495.35 10389.70 190.61 o -1 0 1 1508.07 1370.60 29.45 o 1 0 1 7203.25 7369.18 172.32 o 3 0 1 4859.85 4672.08 74.44 o 5 0 1 6.75 12.48 1.68 o 7 0 1 0.34 4.01 3.12 o 9 0 1 147.74 158.74 11.62 o -9 1 1 106.92 127.45 11.11 o -8 1 1 48.45 46.53 4.91 o -7 1 1 977.57 983.65 16.87 o -6 1 1 25.59 25.30 2.23 o -5 1 1 1000.71 999.98 13.49 o -4 1 1 13355.19 13389.72 174.63 o -3 1 1 3901.95 4040.54 50.40 o -2 1 1 12503.98 12170.44 196.19 o -1 1 1 4334.84 4366.18 53.01 o 0 1 1 780.84 861.91 19.48 o 1 1 1 725.33 764.55 7.13 o 2 1 1 25948.53 25986.43 824.58 o 3 1 1 98.57 106.95 3.38 o 4 1 1 735.76 731.73 14.65 o 5 1 1 376.16 364.15 6.28 o 6 1 1 212.14 213.78 6.07 o 7 1 1 891.22 895.17 16.00 o 8 1 1 529.21 545.55 15.32 o 9 1 1 0.38 1.24 2.52 o -9 2 1 0.17 3.05 2.36 o -8 2 1 2829.70 3074.57 42.22 o -7 2 1 124.88 127.98 5.67 o -6 2 1 735.22 742.57 11.66 o -5 2 1 4.92 4.68 1.24 o -4 2 1 5637.60 5619.47 70.83 o -3 2 1 748.48 733.21 11.89 o -2 2 1 3.98 12.04 1.05 o -1 2 1 541.15 617.27 7.91 o 0 2 1 13519.17 14043.85 200.95 o 1 2 1 1259.16 1361.31 20.96 o 2 2 1 33944.66 34564.59 1288.45 o 3 2 1 324.72 386.42 8.79 o 4 2 1 5614.30 5573.85 79.13 o 5 2 1 105.46 103.55 3.11 o 6 2 1 22.86 21.39 2.07 o 7 2 1 68.39 71.76 4.80 o 8 2 1 82.54 81.23 5.88 o 9 2 1 325.20 351.75 14.05 o -9 3 1 34.81 42.47 6.26 o -8 3 1 0.64 3.19 2.43 o -7 3 1 1603.79 1632.98 21.73 o -6 3 1 214.14 215.60 6.22 o -5 3 1 756.74 791.66 14.35 o -4 3 1 4159.79 4244.71 62.75 o -3 3 1 5504.28 5434.37 66.92 o -2 3 1 394.75 387.72 5.38 o -1 3 1 2542.30 2274.46 33.57 o 0 3 1 32.47 24.36 1.76 o 1 3 1 2329.27 2216.71 21.65 o 2 3 1 3301.14 3404.58 38.75 o 3 3 1 734.50 694.19 13.13 o 4 3 1 570.86 548.85 11.62 o 5 3 1 4105.85 4035.17 34.31 o 6 3 1 1655.10 1626.54 22.30 o 7 3 1 1179.47 1239.25 20.32 o 8 3 1 5.24 5.70 2.41 o 9 3 1 50.72 61.62 9.95 o -8 4 1 422.04 435.81 15.66 o -7 4 1 1.34 1.87 1.98 o -6 4 1 1255.59 1250.95 19.75 o -5 4 1 0.22 2.39 1.27 o -4 4 1 2309.37 2411.62 64.44 o -3 4 1 677.82 691.60 17.58 o -2 4 1 38.98 63.62 2.87 o -1 4 1 267.33 263.26 7.40 o 0 4 1 1146.72 1288.22 16.43 o 1 4 1 185.56 185.93 3.91 o 2 4 1 333.54 331.35 7.70 o 3 4 1 1975.20 1991.35 38.67 o 4 4 1 4638.12 4671.69 69.92 o 5 4 1 131.94 130.61 4.81 o 6 4 1 1729.48 1709.59 32.41 o 7 4 1 286.30 290.67 10.99 o 8 4 1 16.70 13.23 3.01 o -8 5 1 0.47 1.67 2.06 o -7 5 1 687.42 728.68 17.81 o -6 5 1 178.50 193.01 9.27 o -5 5 1 334.61 341.66 9.50 o -4 5 1 3779.06 3813.36 43.18 o -3 5 1 1156.67 1210.92 24.35 o -2 5 1 175.53 162.26 5.38 o -1 5 1 14.66 16.97 1.80 o 0 5 1 16950.01 16825.31 191.83 o 1 5 1 1761.66 1751.12 24.60 o 2 5 1 2301.02 2338.16 43.63 o 3 5 1 90.21 88.11 5.77 o 4 5 1 135.54 138.61 6.68 o 5 5 1 2873.50 2860.92 33.19 o 6 5 1 3.12 5.97 2.10 o 7 5 1 4.64 4.24 2.10 o 8 5 1 1044.39 1110.45 26.14 o -8 6 1 132.63 131.04 7.03 o -7 6 1 267.29 264.57 10.32 o -6 6 1 924.97 946.26 26.24 o -5 6 1 42.90 45.35 3.60 o -4 6 1 18.12 13.99 1.69 o -3 6 1 3266.68 3252.98 52.87 o -2 6 1 1755.54 1641.76 24.43 o -1 6 1 559.47 576.17 11.26 o 0 6 1 6.11 3.53 1.08 o 1 6 1 7176.65 6825.97 92.68 o 2 6 1 260.20 292.02 11.45 o 3 6 1 126.34 128.59 6.84 o 4 6 1 3285.81 3275.10 34.75 o 5 6 1 0.04 3.78 1.93 o 6 6 1 278.02 276.93 10.67 o 7 6 1 684.78 726.61 21.62 o 8 6 1 227.19 242.57 14.00 o -8 7 1 70.61 73.13 11.81 o -7 7 1 48.85 58.92 7.38 o -6 7 1 206.51 198.06 9.92 o -5 7 1 0.04 2.92 1.90 o -4 7 1 1868.43 1823.23 45.65 o -3 7 1 66.82 86.02 5.09 o -2 7 1 9491.05 9589.01 107.69 o -1 7 1 79.58 76.88 4.25 o 0 7 1 1034.02 1072.97 18.79 o 1 7 1 0.78 3.49 1.58 o 2 7 1 7914.89 7693.58 107.00 o 3 7 1 2350.80 2339.72 28.20 o 4 7 1 826.11 842.48 21.43 o 5 7 1 1212.88 1240.75 25.45 o 6 7 1 73.97 77.94 5.88 o 7 7 1 30.14 39.33 4.26 o 8 7 1 0.82 4.53 2.19 o -8 8 1 598.97 589.78 21.71 o -7 8 1 1.55 3.29 2.19 o -6 8 1 364.76 365.71 13.35 o -5 8 1 409.25 420.88 14.64 o -4 8 1 123.22 129.24 5.53 o -3 8 1 4810.26 4671.79 76.13 o -2 8 1 1423.55 1558.12 40.49 o -1 8 1 142.34 134.40 6.45 o 0 8 1 3290.63 3184.27 69.74 o 1 8 1 2513.52 2563.36 64.55 o 2 8 1 268.93 276.03 7.29 o 3 8 1 3.56 4.83 1.27 o 4 8 1 141.03 118.35 5.92 o 5 8 1 646.77 637.45 16.69 o 6 8 1 365.77 360.53 14.99 o 7 8 1 154.48 160.77 9.51 o 8 8 1 4.08 5.27 3.13 o -7 9 1 2349.30 2487.85 64.21 o -6 9 1 34.31 38.58 4.94 o -5 9 1 212.96 212.40 16.04 o -4 9 1 640.73 616.48 19.11 o -3 9 1 147.87 143.54 6.73 o -2 9 1 532.95 545.79 13.07 o -1 9 1 2606.75 2476.22 31.62 o 0 9 1 225.71 211.22 7.83 o 1 9 1 9289.03 8853.83 103.46 o 2 9 1 2174.11 2022.76 29.79 o 3 9 1 62.24 59.93 3.69 o 4 9 1 261.21 246.69 12.45 o 5 9 1 4046.81 4003.05 68.90 o 6 9 1 337.16 328.91 13.67 o 7 9 1 1.58 2.68 2.42 o -7 10 1 76.31 76.54 6.03 o -6 10 1 677.74 678.69 23.10 o -5 10 1 659.07 652.40 18.53 o -4 10 1 316.19 321.58 11.71 o -3 10 1 877.07 905.28 18.97 o -2 10 1 3001.78 2834.61 36.79 o -1 10 1 114.17 109.45 5.03 o 0 10 1 130.95 105.73 7.49 o 1 10 1 198.87 199.03 7.66 o 2 10 1 15.50 15.13 2.36 o 3 10 1 158.73 152.79 6.46 o 4 10 1 286.42 268.47 13.55 o 5 10 1 707.16 715.02 21.47 o 6 10 1 831.24 835.66 30.36 o 7 10 1 79.24 84.48 6.11 o -6 11 1 526.44 525.95 15.86 o -5 11 1 38.65 38.74 4.28 o -4 11 1 2488.16 2456.20 43.05 o -3 11 1 259.39 271.65 10.58 o -2 11 1 1504.96 1529.66 31.32 o -1 11 1 231.84 229.13 7.59 o 0 11 1 870.81 842.78 21.92 o 1 11 1 412.88 374.42 15.38 o 2 11 1 296.09 289.97 13.38 o 3 11 1 108.96 122.41 8.01 o 4 11 1 1249.10 1239.08 31.65 o 5 11 1 623.30 626.06 19.43 o 6 11 1 36.71 35.74 4.53 o -6 12 1 30.61 34.57 3.96 o -5 12 1 186.92 171.58 10.71 o -4 12 1 93.02 91.53 7.31 o -3 12 1 2046.10 2026.60 37.36 o -2 12 1 111.55 114.80 7.69 o -1 12 1 69.81 61.61 6.19 o 0 12 1 3632.66 3547.77 72.74 o 1 12 1 1081.52 1038.08 40.07 o 2 12 1 251.69 237.17 20.49 o 3 12 1 0.97 3.01 3.33 o 4 12 1 27.75 25.19 4.25 o 5 12 1 263.50 288.19 13.59 o 6 12 1 281.09 302.14 13.93 o -5 13 1 272.38 291.81 12.08 o -4 13 1 0.11 1.27 2.84 o -3 13 1 154.65 169.91 10.95 o -2 13 1 137.84 128.18 8.91 o -1 13 1 113.53 106.05 9.62 o 0 13 1 1347.03 1286.35 36.02 o 1 13 1 1518.05 1519.96 49.91 o 2 13 1 955.94 1028.97 31.88 o 3 13 1 360.87 380.01 17.32 o 4 13 1 1.33 3.94 3.12 o 5 13 1 160.17 160.72 8.65 o -4 14 1 119.73 111.72 9.09 o -3 14 1 74.47 67.92 6.45 o -2 14 1 20.80 26.27 3.91 o -1 14 1 29.98 40.71 5.05 o 0 14 1 252.92 271.74 34.79 o 1 14 1 609.40 618.68 27.52 o 2 14 1 423.58 435.63 24.91 o 3 14 1 128.23 132.96 11.05 o 4 14 1 646.74 654.58 19.07 o -3 15 1 58.06 68.45 6.60 o -2 15 1 451.39 482.90 16.67 o -1 15 1 218.65 231.63 10.10 o 0 15 1 1.69 1.79 2.34 o 1 15 1 278.35 265.93 10.96 o 2 15 1 159.43 186.10 9.82 o 3 15 1 519.83 523.81 19.44 o -1 16 1 934.43 953.28 17.63 o 0 16 1 99.01 96.75 5.61 o 1 16 1 0.36 0.48 1.26 o 2 16 1 135.83 134.79 12.02 o -8 0 2 1593.33 1704.94 53.68 o -6 0 2 1425.95 1368.43 33.01 o -4 0 2 5623.96 5410.59 152.27 o -2 0 2 5322.36 4830.07 57.33 o 0 0 2 12072.11 12126.66 274.88 o 2 0 2 36351.30 36520.93 858.33 o 4 0 2 8584.91 8467.46 133.17 o 6 0 2 718.48 724.36 16.19 o 8 0 2 2109.49 1984.73 58.01 o -9 1 2 871.75 1042.45 34.72 o -8 1 2 339.42 332.63 14.79 o -7 1 2 308.73 312.76 8.98 o -6 1 2 56.37 55.46 3.35 o -5 1 2 27.60 29.77 2.18 o -4 1 2 5384.42 5454.08 108.52 o -3 1 2 122.01 118.99 4.41 o -2 1 2 9708.10 9693.83 87.94 o -1 1 2 12776.01 13320.38 100.99 o 0 1 2 964.90 1056.90 18.76 o 1 1 2 1374.12 1403.69 15.64 o 2 1 2 5333.30 5554.37 48.99 o 3 1 2 4748.83 4578.51 51.98 o 4 1 2 1.62 2.40 1.26 o 5 1 2 1093.48 1037.63 12.02 o 6 1 2 338.20 332.65 7.15 o 7 1 2 115.56 110.13 6.91 o 8 1 2 5.94 4.96 2.60 o 9 1 2 15.41 15.03 3.13 o -9 2 2 178.19 198.36 13.45 o -8 2 2 36.14 42.78 4.47 o -7 2 2 391.33 403.83 10.17 o -6 2 2 147.61 156.42 5.30 o -5 2 2 4199.28 4059.67 42.63 o -4 2 2 190.35 185.53 10.94 o -3 2 2 2180.00 2144.90 33.25 o -2 2 2 1665.86 1600.70 19.35 o -1 2 2 4142.06 4050.41 35.97 o 0 2 2 1534.71 1456.69 17.18 o 1 2 2 8387.18 8047.46 69.03 o 2 2 2 76.75 66.99 2.54 o 3 2 2 3295.28 3288.49 47.82 o 4 2 2 10593.37 10774.96 144.91 o 5 2 2 126.97 126.89 3.91 o 6 2 2 701.98 730.55 11.09 o 7 2 2 832.40 842.42 20.02 o 8 2 2 89.20 92.05 6.85 o 9 2 2 198.13 238.44 19.76 o -9 3 2 79.90 79.93 11.47 o -8 3 2 189.12 199.52 9.75 o -7 3 2 5.41 7.98 1.94 o -6 3 2 111.04 115.13 4.77 o -5 3 2 724.92 704.25 14.37 o -4 3 2 5605.35 5730.48 116.39 o -3 3 2 895.21 919.25 17.76 o -2 3 2 1.76 1.77 0.66 o -1 3 2 3544.66 3718.18 38.38 o 0 3 2 25832.50 26377.87 538.40 o 1 3 2 55.37 60.10 2.69 o 2 3 2 171.05 150.78 4.48 o 3 3 2 405.89 389.27 9.26 o 4 3 2 129.80 150.79 6.23 o 5 3 2 199.74 166.49 5.32 o 6 3 2 3.95 5.02 1.35 o 7 3 2 29.47 29.19 3.03 o 8 3 2 928.15 962.37 29.75 o -8 4 2 613.86 654.68 17.80 o -7 4 2 247.52 243.31 9.29 o -6 4 2 884.80 888.21 17.21 o -5 4 2 344.94 324.89 9.04 o -4 4 2 6411.87 6430.24 130.24 o -3 4 2 1236.16 1384.12 25.49 o -2 4 2 1609.15 1678.30 25.56 o -1 4 2 15453.54 15138.40 229.25 o 0 4 2 51.39 42.47 2.83 o 1 4 2 8940.89 8763.86 86.46 o 2 4 2 2264.31 2205.11 26.07 o 3 4 2 4.21 4.97 1.53 o 4 4 2 1889.04 1818.60 33.57 o 5 4 2 66.92 78.84 4.75 o 6 4 2 947.90 937.32 17.91 o 7 4 2 1231.83 1292.99 36.33 o 8 4 2 632.09 653.42 27.63 o -8 5 2 328.99 341.02 15.57 o -7 5 2 2.76 6.27 2.25 o -6 5 2 427.64 436.51 15.26 o -5 5 2 240.14 243.84 7.21 o -4 5 2 697.24 675.33 13.18 o -3 5 2 344.76 294.84 10.32 o -2 5 2 5455.03 5475.07 132.69 o -1 5 2 346.38 317.97 8.15 o 0 5 2 137.17 175.66 6.88 o 1 5 2 621.04 676.82 11.53 o 2 5 2 155.31 160.99 4.95 o 3 5 2 6284.05 6230.66 88.19 o 4 5 2 629.18 598.77 11.18 o 5 5 2 3004.58 2899.46 34.18 o 6 5 2 227.96 224.10 8.27 o 7 5 2 0.46 1.65 2.65 o 8 5 2 327.59 329.76 14.45 o -8 6 2 435.02 424.85 16.69 o -7 6 2 12.98 12.81 2.83 o -6 6 2 0.09 1.98 2.31 o -5 6 2 141.93 143.64 6.10 o -4 6 2 1377.22 1342.59 21.12 o -3 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