#------------------------------------------------------------------------------ #$Date: 2021-02-26 07:57:57 +0200 (Fri, 26 Feb 2021) $ #$Revision: 262254 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022335.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_2022335 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.3578 _cell_length_b 14.4342 _cell_length_c 17.4796 _exptl_crystal_F_000 1392.00 _reflns_d_resolution_high 0.7080 _cod_data_source_file zo30089bsup7.hkl _cod_data_source_block 9b _shelx_title ' miwiPH138_P212121 in P212121 No19' _shelx_refln_list_code 4 _shelx_f_calc_maximum 318.50 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 97340.19 102382.58 2459.94 o 4 0 0 3163.56 3063.50 79.44 o 6 0 0 14473.12 15369.31 375.98 o 8 0 0 8114.89 7669.48 464.65 o 10 0 0 14340.22 13211.36 458.92 o 12 0 0 5839.13 5541.84 325.81 o 14 0 0 1080.57 1143.62 158.38 o 16 0 0 29.16 60.46 43.09 o 1 1 0 5715.79 2420.56 473.30 o 2 1 0 129.03 125.72 5.21 o 3 1 0 122.01 119.59 5.94 o 4 1 0 14.51 23.12 4.73 o 5 1 0 1294.42 1329.44 33.27 o 6 1 0 580.19 601.10 18.29 o 7 1 0 30.85 10.71 6.84 o 8 1 0 0.02 0.24 6.43 o 9 1 0 1192.70 1090.71 44.52 o 10 1 0 235.18 234.98 14.91 o 11 1 0 278.35 280.25 20.79 o 12 1 0 126.01 141.88 20.48 o 13 1 0 29.59 11.18 15.89 o 14 1 0 189.97 235.84 29.02 o 15 1 0 64.19 56.88 23.30 o 16 1 0 66.89 70.58 29.87 o 17 1 0 0.04 2.35 30.75 o 0 2 0 101444.02 109195.62 3258.11 o 1 2 0 14118.60 15636.98 380.34 o 2 2 0 31009.44 32664.27 580.61 o 3 2 0 1643.43 1711.18 36.27 o 4 2 0 388.65 365.33 12.05 o 5 2 0 503.73 594.54 15.52 o 6 2 0 896.92 767.23 21.12 o 7 2 0 308.14 339.54 17.82 o 8 2 0 5654.71 5102.23 117.83 o 9 2 0 331.59 299.98 16.18 o 10 2 0 8476.61 8012.67 266.00 o 11 2 0 1327.07 1244.07 81.43 o 12 2 0 2917.48 2844.97 86.85 o 13 2 0 440.54 444.45 33.02 o 14 2 0 956.17 1136.59 60.60 o 15 2 0 63.91 43.43 22.05 o 16 2 0 38.07 18.18 26.85 o 17 2 0 149.82 160.57 41.68 o 1 3 0 12790.42 13910.04 315.42 o 2 3 0 1800.01 1960.82 54.09 o 3 3 0 312.69 440.27 25.11 o 4 3 0 523.78 518.01 15.09 o 5 3 0 80.88 76.75 8.05 o 6 3 0 490.46 433.03 15.52 o 7 3 0 9.68 15.56 5.99 o 8 3 0 763.78 688.76 30.66 o 9 3 0 54.61 55.22 11.36 o 10 3 0 254.47 275.96 19.72 o 11 3 0 73.43 101.27 15.69 o 12 3 0 357.19 350.51 38.71 o 13 3 0 0.69 -9.42 15.30 o 14 3 0 11.22 15.04 17.37 o 15 3 0 87.50 91.43 24.69 o 16 3 0 133.37 151.71 64.92 o 17 3 0 262.06 290.89 47.97 o 0 4 0 49253.98 51664.61 1537.59 o 1 4 0 27.05 33.25 5.42 o 2 4 0 24728.83 26243.62 551.86 o 3 4 0 17.28 22.17 6.87 o 4 4 0 21868.58 22192.53 497.00 o 5 4 0 83.68 79.67 5.66 o 6 4 0 27981.90 26881.54 645.00 o 7 4 0 7.79 3.02 5.35 o 8 4 0 5988.76 5770.61 132.80 o 9 4 0 48.03 29.06 8.80 o 10 4 0 643.49 704.47 26.82 o 11 4 0 77.42 46.91 14.40 o 12 4 0 552.86 514.16 34.19 o 13 4 0 298.08 307.68 27.82 o 14 4 0 177.28 172.37 27.87 o 15 4 0 3.64 -6.49 20.11 o 16 4 0 23.98 12.75 70.52 o 17 4 0 28.51 -16.99 30.01 o 1 5 0 207.35 241.12 15.76 o 2 5 0 68.45 80.72 7.87 o 3 5 0 2913.35 3110.49 99.63 o 4 5 0 209.47 224.19 15.88 o 5 5 0 1240.32 1370.39 47.64 o 6 5 0 803.01 846.16 29.59 o 7 5 0 624.08 590.49 26.27 o 8 5 0 40.16 36.34 7.26 o 9 5 0 646.89 604.60 22.75 o 10 5 0 213.83 211.60 14.97 o 11 5 0 827.98 821.51 37.70 o 12 5 0 36.20 23.37 15.38 o 13 5 0 137.64 105.51 20.10 o 14 5 0 0.42 -5.88 16.72 o 15 5 0 241.45 218.83 34.62 o 16 5 0 111.76 89.55 55.97 o 0 6 0 9672.66 10875.81 474.34 o 1 6 0 12489.62 13168.10 379.97 o 2 6 0 7468.36 7568.76 245.75 o 3 6 0 13732.18 15619.55 627.34 o 4 6 0 34284.40 35049.89 1134.83 o 5 6 0 9053.29 9691.33 432.50 o 6 6 0 17856.09 17291.19 519.92 o 7 6 0 3857.87 4008.78 119.87 o 8 6 0 4856.11 4910.49 163.16 o 9 6 0 144.97 173.03 11.62 o 10 6 0 3322.67 3306.60 92.90 o 11 6 0 265.72 207.79 26.49 o 12 6 0 428.09 369.01 29.63 o 13 6 0 44.29 32.54 25.19 o 14 6 0 373.73 412.23 31.91 o 15 6 0 59.06 64.86 43.51 o 16 6 0 715.91 589.88 107.46 o 1 7 0 13.65 0.78 5.37 o 2 7 0 358.44 357.91 26.06 o 3 7 0 1851.01 1967.93 56.72 o 4 7 0 173.98 131.56 23.68 o 5 7 0 1130.00 1048.23 46.20 o 6 7 0 888.49 988.59 62.94 o 7 7 0 216.57 338.16 42.33 o 8 7 0 2.55 3.74 17.86 o 9 7 0 104.01 87.87 24.14 o 10 7 0 63.85 38.85 23.04 o 11 7 0 34.89 17.43 22.36 o 12 7 0 174.11 135.22 33.98 o 13 7 0 432.82 429.03 48.92 o 14 7 0 663.78 848.59 90.60 o 15 7 0 644.39 549.34 101.86 o 16 7 0 400.15 296.80 66.13 o 0 8 0 3139.43 2858.38 114.06 o 1 8 0 838.99 876.89 33.72 o 2 8 0 10095.09 8455.59 964.91 o 3 8 0 6162.31 6598.13 263.41 o 4 8 0 7819.04 8296.19 367.57 o 5 8 0 1266.44 1341.42 57.35 o 6 8 0 4964.77 5022.66 165.45 o 7 8 0 2787.80 2640.95 128.90 o 8 8 0 2168.98 2313.80 104.51 o 9 8 0 254.77 187.67 40.98 o 10 8 0 1186.77 1282.71 76.48 o 11 8 0 2.57 11.88 22.56 o 12 8 0 768.26 850.59 65.77 o 13 8 0 38.12 14.66 36.94 o 14 8 0 170.16 101.83 46.38 o 15 8 0 342.75 384.45 82.83 o 16 8 0 38.68 27.98 69.40 o 1 9 0 309.84 354.40 18.55 o 2 9 0 1872.13 1905.69 74.67 o 3 9 0 67.50 135.09 18.35 o 4 9 0 1221.85 1190.55 119.94 o 5 9 0 58.95 39.75 23.91 o 6 9 0 1095.50 1133.24 61.21 o 7 9 0 189.43 241.76 32.12 o 8 9 0 40.35 21.98 20.27 o 9 9 0 218.24 177.41 30.92 o 10 9 0 53.88 68.04 26.18 o 11 9 0 69.83 103.25 29.54 o 12 9 0 410.78 428.17 48.72 o 13 9 0 52.86 32.68 62.68 o 14 9 0 989.48 1061.85 107.21 o 15 9 0 107.76 103.41 52.08 o 0 10 0 12525.71 11417.00 682.23 o 1 10 0 4887.19 4585.86 153.93 o 2 10 0 11154.49 11152.85 581.50 o 3 10 0 4634.66 4535.05 225.19 o 4 10 0 3931.03 4045.08 318.21 o 5 10 0 1284.02 1424.08 93.20 o 6 10 0 755.59 823.85 77.57 o 7 10 0 1892.78 1914.76 122.25 o 8 10 0 2928.00 3026.58 139.81 o 9 10 0 552.76 671.05 78.75 o 10 10 0 2466.38 2550.09 194.77 o 11 10 0 201.68 201.77 36.73 o 12 10 0 1190.01 1047.77 102.09 o 13 10 0 10.27 28.02 40.27 o 14 10 0 221.95 269.29 61.03 o 15 10 0 2.34 -25.44 45.82 o 1 11 0 2085.46 1962.08 86.27 o 2 11 0 20.63 20.33 10.26 o 3 11 0 381.76 382.10 23.88 o 4 11 0 3.59 -7.53 17.60 o 5 11 0 74.14 93.98 23.88 o 6 11 0 25.79 17.73 20.60 o 7 11 0 10.69 6.46 21.31 o 8 11 0 3.27 0.55 20.75 o 9 11 0 104.92 143.57 30.96 o 10 11 0 44.18 44.24 27.40 o 11 11 0 129.13 233.66 58.20 o 12 11 0 21.75 15.34 37.59 o 13 11 0 2.52 20.81 40.86 o 14 11 0 31.26 33.33 47.88 o 0 12 0 2934.12 2819.47 251.93 o 1 12 0 4066.06 3858.69 179.54 o 2 12 0 164.29 105.43 23.21 o 3 12 0 3970.47 3704.78 259.33 o 4 12 0 48.30 70.23 27.16 o 5 12 0 6.70 -18.95 23.10 o 6 12 0 7.96 119.11 25.52 o 7 12 0 17.43 15.50 22.30 o 8 12 0 228.39 239.01 87.20 o 9 12 0 1889.75 1959.50 122.31 o 10 12 0 647.24 789.54 213.79 o 11 12 0 773.74 762.27 105.22 o 12 12 0 484.84 638.29 167.90 o 13 12 0 97.60 36.25 48.44 o 14 12 0 68.40 90.77 100.18 o 1 13 0 51.57 45.30 14.27 o 2 13 0 1.20 -6.79 11.37 o 3 13 0 26.29 23.59 15.82 o 4 13 0 27.64 -12.24 25.18 o 5 13 0 84.17 136.59 36.29 o 6 13 0 216.43 188.09 34.82 o 7 13 0 127.13 80.17 26.63 o 8 13 0 3329.92 3536.70 179.05 o 9 13 0 21.81 -17.05 47.57 o 10 13 0 1171.53 1499.43 287.11 o 11 13 0 5.30 -7.12 50.93 o 12 13 0 200.46 180.66 58.31 o 13 13 0 246.00 226.26 81.71 o 0 14 0 330.34 421.88 42.65 o 1 14 0 3102.21 2833.93 263.78 o 2 14 0 2299.38 2175.51 184.31 o 3 14 0 2522.49 2371.37 295.64 o 4 14 0 969.92 1112.46 147.75 o 5 14 0 172.88 116.01 64.92 o 6 14 0 1585.42 1633.71 87.41 o 7 14 0 66.32 108.17 29.95 o 8 14 0 709.40 811.92 192.52 o 9 14 0 392.70 476.07 70.97 o 10 14 0 125.05 125.24 56.53 o 11 14 0 495.46 528.21 129.28 o 12 14 0 245.90 288.65 67.26 o 1 15 0 207.40 205.68 33.30 o 2 15 0 703.93 687.70 52.60 o 3 15 0 70.17 47.94 19.39 o 4 15 0 322.19 305.19 48.39 o 5 15 0 44.02 -13.23 26.77 o 6 15 0 0.36 -12.27 26.11 o 7 15 0 584.38 665.80 116.41 o 8 15 0 92.56 27.20 69.40 o 9 15 0 484.94 555.68 78.69 o 10 15 0 29.31 111.12 51.84 o 11 15 0 7.60 -1.10 44.89 o 0 16 0 332.76 404.08 64.92 o 1 16 0 1562.19 1364.70 83.96 o 2 16 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47986.57 50134.65 1210.48 o 0 2 1 18148.13 20030.71 396.55 o 1 2 1 48151.25 50882.20 1065.48 o 2 2 1 2021.30 2027.19 40.24 o 3 2 1 5050.37 5266.20 96.67 o 4 2 1 1058.68 1035.29 23.10 o 5 2 1 412.59 444.23 13.37 o 6 2 1 1262.85 1224.70 32.16 o 7 2 1 5270.40 5440.15 108.25 o 8 2 1 1872.27 1727.12 53.64 o 9 2 1 225.61 220.00 14.14 o 10 2 1 1191.38 1124.56 40.57 o 11 2 1 1093.44 1145.88 54.93 o 12 2 1 2260.83 2352.97 86.68 o 13 2 1 721.57 730.68 42.31 o 14 2 1 1237.67 1301.65 60.43 o 15 2 1 10.83 -18.99 18.99 o 16 2 1 263.48 328.37 50.49 o 17 2 1 36.69 40.53 34.26 o -17 3 1 147.46 94.37 37.77 o -16 3 1 16.62 30.07 27.68 o -15 3 1 66.94 52.87 23.63 o -14 3 1 2.58 7.82 17.54 o -13 3 1 342.37 367.55 32.64 o -12 3 1 121.86 125.86 20.10 o -11 3 1 617.28 599.82 29.56 o -10 3 1 355.59 316.15 18.58 o -9 3 1 1696.05 1616.50 65.31 o -8 3 1 254.42 257.05 14.18 o -7 3 1 2673.31 2590.14 65.63 o -6 3 1 500.93 520.55 16.47 o -5 3 1 228.75 248.55 11.11 o -4 3 1 221.52 207.32 8.50 o -3 3 1 571.49 585.90 14.87 o -2 3 1 617.98 635.30 19.08 o -1 3 1 1788.59 1915.01 46.81 o 0 3 1 14284.64 14927.33 316.32 o 1 3 1 1748.85 673.55 465.79 o 2 3 1 600.86 621.12 18.57 o 3 3 1 566.77 579.76 13.85 o 4 3 1 185.55 170.61 7.25 o 5 3 1 237.68 262.78 13.46 o 6 3 1 455.43 494.37 21.06 o 7 3 1 2694.75 2720.86 67.45 o 8 3 1 226.41 228.80 16.02 o 9 3 1 1674.87 1625.29 49.20 o 10 3 1 336.05 350.13 24.04 o 11 3 1 608.32 616.07 31.89 o 12 3 1 112.44 106.86 19.58 o 13 3 1 355.10 325.84 28.86 o 14 3 1 2.23 6.22 18.12 o 15 3 1 90.77 103.34 25.67 o 16 3 1 18.00 -4.97 27.97 o 17 3 1 129.18 101.25 66.04 o -17 4 1 155.67 139.19 40.07 o -16 4 1 458.33 499.22 57.79 o -15 4 1 148.52 131.11 28.89 o -14 4 1 1143.15 1187.36 56.92 o -13 4 1 181.04 188.98 24.20 o -12 4 1 1402.99 1384.76 71.40 o -11 4 1 625.19 579.72 35.22 o -10 4 1 956.43 1000.46 32.38 o -9 4 1 2910.24 2727.11 99.85 o -8 4 1 878.00 870.56 37.76 o -7 4 1 5704.95 5411.65 123.81 o -6 4 1 1490.97 1378.51 36.75 o -5 4 1 3652.09 3412.77 75.82 o -4 4 1 1064.25 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