#------------------------------------------------------------------------------ #$Date: 2023-12-23 04:54:46 +0200 (Sat, 23 Dec 2023) $ #$Revision: 288522 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/29/2022984.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_2022984 _cell_angle_alpha 90.000 _cell_angle_beta 97.426 _cell_angle_gamma 90.000 _cell_length_a 7.6739 _cell_length_b 7.6646 _cell_length_c 18.8755 _exptl_crystal_F_000 572.00 _reflns_d_resolution_high 0.7850 _cod_data_source_file pk2699Isup2.hkl _cod_data_source_block I _shelx_title ' ij1006_auto_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 155.57 _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 5604.93 5497.77 32.81 o 2 0 0 428.05 421.17 11.25 o 3 0 0 4743.71 4500.87 53.77 o 4 0 0 4184.73 4103.30 43.81 o 5 0 0 4148.05 4094.86 22.23 o 6 0 0 820.28 806.77 10.89 o 7 0 0 3526.20 3675.81 31.29 o 8 0 0 2644.05 2610.50 18.78 o 9 0 0 2250.86 2186.12 21.44 o 1 1 0 652.07 682.14 4.00 o 2 1 0 5134.82 5021.88 20.64 o 3 1 0 1651.10 1670.13 21.37 o 4 1 0 6866.19 6804.88 59.42 o 5 1 0 1154.92 1151.91 8.70 o 6 1 0 11.54 14.74 2.71 o 7 1 0 1033.40 1070.31 7.51 o 8 1 0 1080.84 1067.69 8.30 o 9 1 0 20.52 24.35 1.94 o 0 2 0 1852.62 1815.92 12.07 o 1 2 0 5252.28 5392.40 27.46 o 2 2 0 404.99 406.95 5.32 o 3 2 0 451.30 472.13 6.31 o 4 2 0 344.69 317.98 2.63 o 5 2 0 1217.82 1230.10 9.97 o 6 2 0 91.49 90.03 3.12 o 7 2 0 2136.71 2157.72 17.03 o 8 2 0 65.88 70.69 5.84 o 9 2 0 58.70 59.62 2.22 o 1 3 0 193.19 214.39 4.70 o 2 3 0 822.31 783.98 14.20 o 3 3 0 5182.84 5425.59 29.81 o 4 3 0 18.68 28.83 1.60 o 5 3 0 1377.05 1334.51 11.14 o 6 3 0 37.22 36.99 3.22 o 7 3 0 522.92 525.93 9.79 o 8 3 0 6.67 10.98 2.48 o 9 3 0 156.79 156.53 3.30 o 0 4 0 3376.66 3284.00 33.98 o 1 4 0 3502.56 3453.60 25.20 o 2 4 0 1659.98 1572.47 11.29 o 3 4 0 8501.59 8310.08 27.90 o 4 4 0 822.03 775.64 4.63 o 5 4 0 1512.50 1555.53 11.02 o 6 4 0 3186.64 3246.88 17.96 o 7 4 0 44.99 45.90 2.46 o 8 4 0 2.35 11.79 2.09 o 1 5 0 2133.26 2085.88 9.49 o 2 5 0 5974.23 5733.26 29.51 o 3 5 0 60.66 72.58 2.13 o 4 5 0 66.68 75.43 2.86 o 5 5 0 996.07 1033.65 6.96 o 6 5 0 85.74 91.30 2.20 o 7 5 0 693.67 700.28 8.03 o 8 5 0 370.76 357.16 3.54 o 0 6 0 812.76 842.85 7.25 o 1 6 0 516.03 528.62 4.10 o 2 6 0 155.50 147.81 2.52 o 3 6 0 127.29 155.94 3.56 o 4 6 0 291.62 317.21 5.04 o 5 6 0 2.77 7.56 2.29 o 6 6 0 1004.22 1025.55 23.82 o 7 6 0 305.74 351.85 5.61 o 1 7 0 23.12 52.05 4.81 o 2 7 0 50.73 67.35 4.38 o 3 7 0 8.23 19.30 2.37 o 4 7 0 16.06 23.51 2.46 o 5 7 0 155.48 172.84 3.72 o 6 7 0 285.20 316.00 4.25 o 0 8 0 11.74 14.31 2.70 o 1 8 0 0.29 33.66 2.71 o 2 8 0 694.97 737.69 5.57 o 3 8 0 333.93 309.43 3.54 o 4 8 0 0.02 13.90 1.75 o 5 8 0 0.75 29.84 2.50 o 1 9 0 61.98 78.12 3.42 o 2 9 0 139.94 174.36 3.91 o 3 9 0 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o 7 2 1 99.91 111.27 4.08 o 8 2 1 319.55 327.16 3.37 o 9 2 1 286.52 263.13 3.11 o -9 3 1 804.86 785.30 8.53 o -8 3 1 17.71 15.17 2.55 o -7 3 1 1793.46 1789.78 11.79 o -6 3 1 98.02 108.79 3.72 o -5 3 1 104.49 98.08 2.81 o -4 3 1 4571.96 4522.17 17.03 o -3 3 1 11660.65 12162.36 52.01 o -2 3 1 171.37 186.88 5.95 o -1 3 1 1439.17 1396.22 16.30 o 0 3 1 1441.80 1358.04 10.49 o 1 3 1 357.93 415.94 8.15 o 2 3 1 568.90 587.62 12.66 o 3 3 1 3223.30 3086.60 19.95 o 4 3 1 629.20 595.56 4.67 o 5 3 1 421.95 425.92 5.43 o 6 3 1 748.20 768.47 5.96 o 7 3 1 816.23 795.23 8.47 o 8 3 1 26.34 24.08 2.44 o 9 3 1 121.51 119.75 2.84 o -8 4 1 769.67 757.69 6.70 o -7 4 1 21.84 23.84 2.71 o -6 4 1 36.49 55.35 3.29 o -5 4 1 1009.90 1032.19 9.64 o -4 4 1 906.71 866.59 5.65 o -3 4 1 1101.42 1124.89 8.66 o -2 4 1 63.38 83.65 7.52 o -1 4 1 7808.89 7903.75 46.50 o 0 4 1 144.18 161.46 5.45 o 1 4 1 2343.68 2374.29 19.75 o 2 4 1 1407.00 1333.69 8.92 o 3 4 1 1203.30 1212.68 4.89 o 4 4 1 6899.38 6707.80 33.51 o 5 4 1 395.51 432.62 12.21 o 6 4 1 728.77 746.31 6.81 o 7 4 1 50.56 69.35 2.68 o 8 4 1 540.79 534.43 4.20 o -8 5 1 377.78 325.16 5.04 o -7 5 1 60.79 65.15 4.29 o -6 5 1 29.82 32.43 2.05 o -5 5 1 2038.53 2002.14 14.76 o -4 5 1 22.94 25.09 2.05 o -3 5 1 121.92 113.39 2.56 o -2 5 1 2124.24 2109.29 11.45 o -1 5 1 613.95 612.62 5.17 o 0 5 1 2192.35 2097.60 9.81 o 1 5 1 86.33 106.96 2.29 o 2 5 1 50.29 79.95 2.02 o 3 5 1 1287.74 1264.06 10.34 o 4 5 1 326.17 316.45 5.52 o 5 5 1 28.48 51.72 5.15 o 6 5 1 345.73 336.95 3.53 o 7 5 1 597.52 599.51 6.61 o 8 5 1 570.73 534.13 4.40 o -7 6 1 11.49 30.70 3.07 o -6 6 1 411.71 443.61 4.89 o -5 6 1 17.40 20.63 2.41 o -4 6 1 439.60 449.41 4.43 o -3 6 1 9.36 26.40 3.16 o -2 6 1 881.47 892.57 8.53 o -1 6 1 1403.64 1389.67 6.73 o 0 6 1 37.03 50.48 2.64 o 1 6 1 25.99 32.28 1.68 o 2 6 1 15.96 30.48 2.16 o 3 6 1 249.86 238.02 6.63 o 4 6 1 1059.38 1092.24 6.79 o 5 6 1 417.52 415.66 4.65 o 6 6 1 4.35 18.90 4.20 o 7 6 1 474.73 449.89 9.91 o -6 7 1 1620.72 1526.87 10.99 o 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2264.49 39.15 o -3 0 2 149.78 159.64 5.06 o -2 0 2 3312.08 3014.52 42.00 o -1 0 2 9922.97 9384.83 156.82 o 0 0 2 24203.42 24304.93 155.02 o 1 0 2 703.21 680.13 10.27 o 2 0 2 1169.18 1204.05 16.57 o 3 0 2 16790.54 17159.45 187.82 o 4 0 2 2361.86 2302.35 41.03 o 5 0 2 123.02 127.17 3.71 o 6 0 2 2123.79 2122.12 25.80 o 7 0 2 3235.43 3243.15 19.98 o 8 0 2 2964.16 2937.12 20.84 o 9 0 2 290.79 279.25 5.04 o -9 1 2 198.45 191.24 3.31 o -8 1 2 1596.57 1613.18 12.29 o -7 1 2 27.06 30.59 3.56 o -6 1 2 971.94 977.14 8.13 o -5 1 2 2644.59 2659.23 13.38 o -4 1 2 4372.12 4357.04 29.57 o -3 1 2 220.70 223.87 3.08 o -2 1 2 2198.83 2322.63 10.02 o -1 1 2 20452.88 20875.82 190.88 o 0 1 2 1044.52 986.17 12.07 o 1 1 2 4461.36 4488.56 21.44 o 2 1 2 14824.90 14738.75 69.18 o 3 1 2 2266.08 2108.04 38.73 o 4 1 2 3288.82 3217.95 23.10 o 5 1 2 863.49 849.08 5.98 o 6 1 2 2054.13 2011.51 11.11 o 7 1 2 1224.60 1223.11 9.52 o 8 1 2 1489.97 1450.59 7.28 o 9 1 2 728.53 691.10 8.31 o -9 2 2 624.34 627.19 5.29 o -8 2 2 563.52 601.14 5.00 o -7 2 2 518.70 513.21 6.84 o -6 2 2 127.36 138.54 2.74 o -5 2 2 1368.49 1358.16 8.28 o -4 2 2 1031.76 982.85 5.54 o -3 2 2 141.34 150.11 3.18 o -2 2 2 2269.14 2264.49 13.53 o -1 2 2 7869.55 8233.69 33.20 o 0 2 2 244.22 228.44 2.11 o 1 2 2 1446.18 1535.40 11.89 o 2 2 2 5098.75 5299.84 25.29 o 3 2 2 2968.49 2850.99 29.25 o 4 2 2 220.16 213.53 2.46 o 5 2 2 79.55 78.04 2.35 o 6 2 2 547.76 537.60 6.76 o 7 2 2 656.99 633.12 6.14 o 8 2 2 270.96 272.52 3.08 o 9 2 2 390.88 342.51 6.11 o -9 3 2 19.34 29.18 2.62 o -8 3 2 440.21 433.26 4.36 o -7 3 2 345.47 340.97 5.21 o -6 3 2 8.93 11.27 2.63 o -5 3 2 25.25 27.82 2.59 o -4 3 2 1785.44 1850.25 7.81 o -3 3 2 8210.87 8618.87 67.47 o -2 3 2 347.35 328.07 5.22 o -1 3 2 165.83 196.86 4.13 o 0 3 2 3694.13 3673.93 18.75 o 1 3 2 22.43 22.34 2.18 o 2 3 2 1229.69 1217.18 18.74 o 3 3 2 170.83 152.90 3.06 o 4 3 2 26.45 25.90 1.79 o 5 3 2 4912.82 4841.09 20.39 o 6 3 2 140.50 132.59 3.59 o 7 3 2 49.07 50.13 3.84 o 8 3 2 456.10 452.65 4.17 o 9 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5.16 o -6 6 2 3818.69 3642.14 25.06 o -5 6 2 2.25 6.11 2.31 o -4 6 2 1282.60 1285.21 8.45 o -3 6 2 686.54 741.99 7.72 o -2 6 2 56.82 89.69 3.71 o -1 6 2 1197.03 1218.04 5.96 o 0 6 2 769.68 738.10 6.17 o 1 6 2 616.91 598.19 5.54 o 2 6 2 573.67 580.30 3.93 o 3 6 2 1078.04 1093.66 8.42 o 4 6 2 56.40 63.00 2.71 o 5 6 2 11.72 16.57 3.30 o 6 6 2 472.51 479.01 5.36 o 7 6 2 231.36 233.64 5.39 o -6 7 2 975.09 992.62 6.37 o -5 7 2 619.39 643.91 7.05 o -4 7 2 161.10 168.32 4.05 o -3 7 2 316.23 343.82 4.33 o -2 7 2 338.70 344.20 3.70 o -1 7 2 108.23 113.21 2.64 o 0 7 2 754.47 740.25 4.36 o 1 7 2 1347.57 1301.60 5.97 o 2 7 2 292.58 303.92 8.00 o 3 7 2 278.62 271.12 4.99 o 4 7 2 22.94 31.26 2.29 o 5 7 2 25.39 24.49 3.52 o 6 7 2 114.02 110.06 6.66 o -5 8 2 31.38 40.01 3.35 o -4 8 2 55.92 76.08 2.26 o -3 8 2 6.90 12.34 2.06 o -2 8 2 336.64 370.88 14.15 o -1 8 2 410.12 431.29 4.35 o 0 8 2 21.52 47.20 2.41 o 1 8 2 6.04 18.13 2.61 o 2 8 2 127.78 162.59 6.92 o 3 8 2 0.55 3.58 2.13 o 4 8 2 46.11 56.49 2.24 o 5 8 2 32.48 61.73 2.02 o -3 9 2 26.09 100.40 3.16 o -2 9 2 175.32 184.79 4.16 o -1 9 2 36.93 42.68 4.57 o 0 9 2 126.76 129.37 3.92 o 1 9 2 240.26 265.32 2.99 o 2 9 2 105.14 121.40 4.63 o 3 9 2 16.52 41.06 1.60 o -9 1 3 649.75 661.74 4.85 o -8 1 3 31.58 35.74 2.59 o -7 1 3 489.30 504.39 7.14 o -6 1 3 1496.29 1513.99 9.52 o -5 1 3 29.18 31.93 1.70 o -4 1 3 3801.85 3704.89 24.66 o -3 1 3 272.13 249.06 4.68 o -2 1 3 1490.96 1497.98 8.16 o -1 1 3 124.38 134.62 1.85 o 0 1 3 1751.66 1736.91 12.38 o 1 1 3 1696.66 1641.64 10.74 o 2 1 3 8968.85 9122.90 74.67 o 3 1 3 2523.68 2392.91 17.06 o 4 1 3 33.29 48.54 1.51 o 5 1 3 17.95 20.03 1.79 o 6 1 3 86.23 90.25 2.65 o 7 1 3 20.74 37.32 3.02 o 8 1 3 2.66 4.72 2.01 o 9 1 3 47.68 47.18 2.05 o -9 2 3 213.17 214.50 2.50 o -8 2 3 1967.85 1984.65 9.34 o -7 2 3 281.13 309.02 4.67 o -6 2 3 459.11 472.00 3.99 o -5 2 3 9049.51 9066.75 36.91 o -4 2 3 2058.55 2050.87 9.97 o -3 2 3 487.44 463.59 5.06 o -2 2 3 20973.21 21640.11 153.36 o -1 2 3 16519.20 16739.74 84.54 o 0 2 3 1461.88 1497.52 10.28 o 1 2 3 336.85 312.78 8.04 o 2 2 3 2313.75 2227.67 19.42 o 3 2 3 3087.42 3138.95 24.09 o 4 2 3 3513.22 3429.99 18.16 o 5 2 3 1111.86 1070.81 8.33 o 6 2 3 439.12 423.92 6.26 o 7 2 3 2162.83 2097.80 17.66 o 8 2 3 132.16 124.34 2.45 o 9 2 3 133.42 110.24 1.92 o -9 3 3 1835.07 1834.93 17.59 o -8 3 3 174.26 178.83 3.26 o -7 3 3 865.94 856.40 9.83 o -6 3 3 1005.30 1046.95 6.48 o -5 3 3 7.64 16.00 2.74 o -4 3 3 7781.63 7864.27 29.37 o -3 3 3 2451.34 2417.88 16.15 o -2 3 3 1204.71 1180.37 16.21 o -1 3 3 3591.96 3529.72 32.34 o 0 3 3 3778.76 3666.62 29.40 o 1 3 3 39.77 52.44 3.27 o 2 3 3 25.28 44.23 4.26 o 3 3 3 4500.35 4192.79 17.53 o 4 3 3 54.23 61.20 2.03 o 5 3 3 1281.94 1262.61 8.67 o 6 3 3 950.97 932.08 6.59 o 7 3 3 198.03 199.13 4.48 o 8 3 3 23.29 26.97 2.79 o -8 4 3 421.98 427.36 4.90 o -7 4 3 108.41 122.18 7.25 o -6 4 3 372.05 368.00 5.13 o -5 4 3 108.53 117.53 2.62 o -4 4 3 44.03 63.95 3.34 o -3 4 3 427.26 449.09 3.51 o -2 4 3 955.17 979.40 4.68 o -1 4 3 1124.50 1052.42 14.83 o 0 4 3 729.73 717.80 13.48 o 1 4 3 485.04 524.75 6.44 o 2 4 3 3923.17 3728.08 16.92 o 3 4 3 247.73 239.64 2.33 o 4 4 3 274.15 300.80 6.07 o 5 4 3 1343.90 1370.13 18.50 o 6 4 3 1975.18 1936.41 11.32 o 7 4 3 348.88 359.04 5.12 o 8 4 3 52.14 61.54 2.35 o -8 5 3 95.66 110.13 3.37 o -7 5 3 846.54 811.82 6.35 o -6 5 3 25.98 25.65 2.87 o -5 5 3 374.65 371.48 4.52 o -4 5 3 845.11 828.03 6.21 o -3 5 3 1072.19 1070.60 7.55 o -2 5 3 3742.86 3592.21 14.28 o -1 5 3 575.59 588.99 4.50 o 0 5 3 38.56 38.08 1.43 o 1 5 3 840.68 827.18 5.88 o 2 5 3 1055.61 999.55 9.07 o 3 5 3 2883.02 2805.85 20.75 o 4 5 3 12.42 24.37 2.52 o 5 5 3 671.85 660.55 8.14 o 6 5 3 445.01 435.69 4.35 o 7 5 3 1078.11 1025.65 8.34 o 8 5 3 64.66 81.17 2.17 o -7 6 3 1193.64 1311.89 11.24 o -6 6 3 412.82 463.07 5.72 o -5 6 3 150.62 136.32 2.42 o -4 6 3 463.73 517.03 4.72 o -3 6 3 415.96 459.22 3.94 o -2 6 3 988.28 956.97 5.05 o -1 6 3 251.49 263.90 3.15 o 0 6 3 79.87 103.03 2.29 o 1 6 3 3900.71 3747.23 26.84 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