#------------------------------------------------------------------------------ #$Date: 2023-11-16 04:57:03 +0200 (Thu, 16 Nov 2023) $ #$Revision: 287639 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/23/2312355.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_2312355 _cell_angle_alpha 90.000 _cell_angle_beta 96.232 _cell_angle_gamma 90.000 _cell_length_a 23.4467 _cell_length_b 14.4538 _cell_length_c 8.7016 _exptl_crystal_F_000 1312.00 _reflns_d_resolution_high 0.7672 _cod_data_source_file aw50802sup3.hkl _cod_data_source_block 2 _shelx_title ' ww_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 416.44 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 108987.84 94162.84 1735.81 o 6 0 0 60732.93 57140.02 681.34 o 8 0 0 16706.74 16371.27 208.39 o 10 0 0 13136.05 12505.16 167.55 o 12 0 0 4842.79 4749.95 80.12 o 14 0 0 41.33 34.57 11.42 o 16 0 0 2058.82 1782.76 48.32 o 18 0 0 834.25 831.13 68.61 o 20 0 0 3964.08 3825.84 142.01 o 22 0 0 126.46 100.52 43.08 o 24 0 0 1488.26 1665.61 113.28 o 26 0 0 470.32 384.53 65.42 o 28 0 0 55.25 114.88 59.04 o 30 0 0 204.71 240.93 70.20 o 3 1 0 12199.34 11029.00 188.28 o 5 1 0 4671.70 7153.69 66.82 o 7 1 0 8803.22 8658.64 82.09 o 9 1 0 10570.49 10484.38 119.04 o 11 1 0 11909.85 11441.98 110.80 o 13 1 0 1698.18 1721.30 29.66 o 15 1 0 431.49 424.49 24.66 o 17 1 0 1704.90 1866.00 43.74 o 19 1 0 478.77 431.37 40.89 o 21 1 0 453.06 389.02 41.56 o 23 1 0 237.28 224.43 39.30 o 25 1 0 422.27 351.91 45.89 o 27 1 0 48.46 -33.15 33.15 o 29 1 0 61.03 73.44 43.83 o 0 2 0 55292.03 36924.02 623.86 o 2 2 0 120.29 16.76 4.55 o 4 2 0 20358.28 24295.45 207.01 o 6 2 0 1442.42 1034.68 17.08 o 8 2 0 74.34 104.33 8.34 o 10 2 0 58.86 45.58 7.29 o 12 2 0 3.80 4.08 6.99 o 14 2 0 814.84 799.99 21.60 o 16 2 0 22.36 43.17 9.97 o 18 2 0 161.37 128.33 28.36 o 20 2 0 805.99 792.56 136.34 o 22 2 0 52.13 8.84 30.32 o 24 2 0 177.41 201.27 39.44 o 26 2 0 63.91 42.47 36.34 o 28 2 0 0.05 -12.06 34.07 o 30 2 0 34.80 7.98 36.10 o 1 3 0 68632.56 70613.30 2019.29 o 3 3 0 1398.48 1097.93 28.56 o 5 3 0 24381.34 21584.22 167.94 o 7 3 0 2378.38 2429.08 47.67 o 9 3 0 6012.59 6409.35 66.82 o 11 3 0 2956.95 2959.11 39.73 o 13 3 0 2186.82 2197.82 35.29 o 15 3 0 1084.26 1042.45 25.81 o 17 3 0 755.60 727.88 31.34 o 19 3 0 586.58 590.95 49.46 o 21 3 0 1507.26 1667.96 153.97 o 23 3 0 214.15 188.39 38.31 o 25 3 0 626.86 696.89 58.10 o 27 3 0 47.60 80.16 37.78 o 29 3 0 171.45 88.15 43.16 o 0 4 0 223.80 346.24 19.15 o 2 4 0 12103.40 12035.46 119.94 o 4 4 0 14584.42 16303.39 145.75 o 6 4 0 4326.36 4374.86 43.29 o 8 4 0 8378.35 7298.24 67.04 o 10 4 0 17119.80 17355.69 143.82 o 12 4 0 9936.26 9968.22 91.37 o 14 4 0 4562.54 4471.65 52.13 o 16 4 0 2755.55 2897.10 45.86 o 18 4 0 846.94 941.59 35.71 o 20 4 0 342.47 290.14 38.31 o 22 4 0 1581.86 1537.81 69.21 o 24 4 0 256.94 277.77 41.17 o 26 4 0 112.53 93.76 37.78 o 28 4 0 182.26 201.51 46.81 o 1 5 0 4482.22 5146.46 75.57 o 3 5 0 5102.93 4639.78 84.75 o 5 5 0 8.56 9.67 5.07 o 7 5 0 6532.11 7407.94 68.40 o 9 5 0 10.58 4.05 6.44 o 11 5 0 794.62 747.25 26.52 o 13 5 0 525.95 524.96 20.74 o 15 5 0 96.17 106.92 13.19 o 17 5 0 81.16 62.38 18.53 o 19 5 0 49.31 59.78 27.12 o 21 5 0 13.48 -28.03 34.30 o 23 5 0 227.26 160.37 37.68 o 25 5 0 16.41 -27.01 31.35 o 27 5 0 33.35 6.54 34.92 o 29 5 0 15.18 0.80 39.49 o 0 6 0 7.00 25.53 12.76 o 2 6 0 5825.53 5303.25 80.66 o 4 6 0 6308.76 5607.29 62.07 o 6 6 0 3967.13 3957.20 43.67 o 8 6 0 4975.64 4764.10 53.27 o 10 6 0 7543.98 7689.87 74.65 o 12 6 0 6645.70 6750.48 69.68 o 14 6 0 3254.65 3371.75 50.03 o 16 6 0 1926.75 2146.97 50.98 o 18 6 0 57.05 51.32 17.58 o 20 6 0 437.63 371.55 41.56 o 22 6 0 737.36 733.72 89.27 o 24 6 0 67.19 12.48 31.35 o 26 6 0 20.54 -25.61 34.29 o 28 6 0 91.13 58.86 42.28 o 1 7 0 28418.57 30728.31 380.21 o 3 7 0 37000.38 39145.78 392.42 o 5 7 0 25028.56 26033.72 257.42 o 7 7 0 3531.99 3111.02 39.00 o 9 7 0 9983.02 9743.50 91.15 o 11 7 0 9480.96 9835.60 93.53 o 13 7 0 3796.22 3863.54 54.66 o 15 7 0 3931.44 3833.74 56.57 o 17 7 0 478.21 482.21 36.94 o 19 7 0 478.58 515.04 48.81 o 21 7 0 1634.63 1520.03 211.41 o 23 7 0 704.25 628.70 52.24 o 25 7 0 38.19 0.88 33.79 o 27 7 0 159.91 115.98 59.04 o 0 8 0 11373.12 11332.16 223.38 o 2 8 0 18066.43 17072.68 225.08 o 4 8 0 8675.94 8667.41 105.27 o 6 8 0 4167.42 4080.48 54.07 o 8 8 0 3845.06 3911.52 66.15 o 10 8 0 1142.48 1169.75 28.05 o 12 8 0 2034.38 2148.03 39.44 o 14 8 0 650.73 611.69 24.70 o 16 8 0 205.90 230.03 23.57 o 18 8 0 214.25 230.77 24.65 o 20 8 0 548.64 624.35 49.49 o 22 8 0 371.46 352.08 43.43 o 24 8 0 68.06 37.95 34.40 o 26 8 0 111.64 100.31 40.69 o 1 9 0 248.44 361.05 31.11 o 3 9 0 181.81 194.78 20.31 o 5 9 0 6.60 17.87 10.98 o 7 9 0 26.14 13.69 9.44 o 9 9 0 7.24 8.45 17.28 o 11 9 0 599.18 600.76 30.85 o 13 9 0 23.84 12.32 14.74 o 15 9 0 331.99 325.16 26.12 o 17 9 0 0.43 4.82 18.80 o 19 9 0 1.53 -12.58 20.73 o 21 9 0 15.80 -16.55 52.65 o 23 9 0 16.76 -34.52 46.27 o 25 9 0 4.34 -8.78 31.59 o 0 10 0 19344.65 19909.11 376.55 o 2 10 0 7567.52 7879.36 168.33 o 4 10 0 5444.74 5858.84 115.68 o 6 10 0 3286.69 3326.51 60.91 o 8 10 0 2760.22 2624.57 45.61 o 10 10 0 2047.18 2094.53 41.10 o 12 10 0 2034.94 1944.64 40.45 o 14 10 0 861.30 907.15 30.13 o 16 10 0 788.58 735.46 39.51 o 18 10 0 541.73 490.87 32.91 o 20 10 0 682.19 668.25 52.24 o 22 10 0 296.77 270.77 40.89 o 24 10 0 93.34 55.80 37.68 o 1 11 0 7203.71 7008.12 117.34 o 3 11 0 3476.47 3812.05 78.36 o 5 11 0 2667.98 2568.33 63.68 o 7 11 0 4029.61 4235.02 71.25 o 9 11 0 4585.32 4606.05 66.00 o 11 11 0 3210.35 3295.21 55.47 o 13 11 0 2669.98 2677.93 50.59 o 15 11 0 390.95 461.71 39.25 o 17 11 0 1165.43 1380.42 76.25 o 19 11 0 453.97 453.79 34.95 o 21 11 0 525.94 503.72 48.99 o 23 11 0 177.86 134.47 56.64 o 0 12 0 504.71 552.06 51.06 o 2 12 0 3366.88 3295.44 75.02 o 4 12 0 880.08 902.30 71.80 o 6 12 0 338.70 398.42 32.93 o 8 12 0 543.12 563.99 26.35 o 10 12 0 111.60 98.00 16.12 o 12 12 0 29.55 3.61 26.02 o 14 12 0 18.93 36.98 19.01 o 16 12 0 1.21 -14.49 18.95 o 18 12 0 10.80 11.95 21.71 o 20 12 0 7.70 -21.72 43.88 o 22 12 0 53.26 -11.17 43.08 o 1 13 0 1992.75 1932.82 59.22 o 3 13 0 72.32 69.96 21.98 o 5 13 0 156.11 175.51 27.01 o 7 13 0 1548.42 1620.33 56.38 o 9 13 0 797.21 797.58 36.33 o 11 13 0 1052.89 1046.03 36.85 o 13 13 0 926.01 883.10 48.13 o 15 13 0 42.51 8.19 20.17 o 17 13 0 827.73 719.44 110.81 o 19 13 0 115.47 145.74 36.70 o 21 13 0 115.26 178.70 55.84 o 0 14 0 5771.93 5751.36 161.15 o 2 14 0 3084.27 3109.87 80.62 o 4 14 0 1650.08 1796.29 61.93 o 6 14 0 1880.17 1831.68 63.06 o 8 14 0 2372.79 2391.88 57.67 o 10 14 0 2078.00 2240.37 57.59 o 12 14 0 1441.58 1407.81 43.75 o 14 14 0 272.00 336.18 66.22 o 16 14 0 439.53 496.55 86.96 o 18 14 0 377.77 354.36 44.55 o 20 14 0 121.70 188.28 55.84 o 1 15 0 3657.37 3594.76 90.24 o 3 15 0 2817.59 2794.85 78.36 o 5 15 0 1407.19 1298.66 67.01 o 7 15 0 1278.84 1419.43 58.03 o 9 15 0 635.71 578.54 44.96 o 11 15 0 465.94 442.76 39.76 o 13 15 0 106.01 142.01 44.68 o 15 15 0 275.53 291.79 42.83 o 17 15 0 53.24 120.13 55.84 o 0 16 0 24.34 17.55 35.10 o 2 16 0 7.43 -24.74 24.74 o 4 16 0 10.47 -15.10 25.22 o 6 16 0 13.14 -23.11 23.11 o 8 16 0 14.87 -22.94 22.94 o 10 16 0 0.06 -24.74 24.74 o 12 16 0 46.64 52.97 31.01 o 14 16 0 32.36 47.87 46.27 o 1 17 0 1661.19 1571.13 67.58 o 3 17 0 1940.71 2060.80 77.28 o 5 17 0 1183.08 1249.22 62.05 o 7 17 0 527.12 514.45 47.35 o 9 17 0 513.85 554.93 47.70 o 11 17 0 584.81 643.01 68.61 o 0 18 0 1019.22 1030.57 103.71 o 2 18 0 980.73 1060.89 86.16 o 4 18 0 892.34 906.12 84.56 o 6 18 0 916.02 1030.57 103.71 o 8 18 0 468.11 454.74 98.92 o -29 1 1 75.14 51.47 38.81 o -27 1 1 349.08 380.16 49.60 o -25 1 1 16.71 -9.30 29.27 o -23 1 1 1395.46 1391.86 69.92 o -21 1 1 101.44 121.11 32.02 o -19 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32.01 o -14 2 1 9826.98 10057.85 187.90 o -12 2 1 9125.64 9106.62 95.11 o -10 2 1 10327.90 10158.62 120.50 o -8 2 1 3804.69 4373.22 49.76 o -6 2 1 3949.19 4147.10 45.05 o -4 2 1 4740.52 4562.89 82.37 o -2 2 1 75020.59 74948.52 931.47 o 0 2 1 19932.14 17641.21 245.76 o 2 2 1 20199.27 17740.58 212.67 o 4 2 1 16526.10 15591.94 122.93 o 6 2 1 41712.59 43917.38 371.09 o 8 2 1 29111.27 28382.77 245.63 o 10 2 1 47429.80 48288.20 515.34 o 12 2 1 4155.99 3880.37 46.65 o 14 2 1 9134.63 9720.05 185.36 o 16 2 1 3297.66 3325.81 82.87 o 18 2 1 1912.43 1966.35 117.27 o 20 2 1 985.34 1084.09 153.97 o 22 2 1 911.71 962.61 62.02 o 24 2 1 340.02 261.15 56.64 o 26 2 1 223.19 199.15 42.03 o 28 2 1 42.91 23.74 37.48 o -29 3 1 1.80 -7.54 34.76 o -27 3 1 20.93 -4.33 35.42 o -25 3 1 286.46 288.01 43.96 o -23 3 1 32.78 19.30 34.30 o -21 3 1 715.52 741.81 69.33 o -19 3 1 18.91 46.32 25.21 o -17 3 1 2819.47 2596.50 45.46 o -15 3 1 188.99 152.34 14.48 o -13 3 1 3266.98 3165.15 76.69 o -11 3 1 1508.23 1425.13 27.08 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35581.46 556.36 o 2 4 1 43795.69 47711.11 403.52 o 4 4 1 244.48 268.03 14.28 o 6 4 1 18133.39 16822.83 136.77 o 8 4 1 2782.72 2822.15 33.26 o 10 4 1 4485.51 4584.36 48.75 o 12 4 1 2085.19 1921.55 35.17 o 14 4 1 873.74 758.37 31.76 o 16 4 1 29.02 25.49 12.36 o 18 4 1 611.45 583.34 137.22 o 20 4 1 318.81 294.97 38.62 o 22 4 1 101.39 64.90 40.69 o 24 4 1 8.08 -29.88 29.88 o 26 4 1 104.89 127.94 39.30 o 28 4 1 5.92 -23.69 36.34 o -29 5 1 5.79 -34.92 34.92 o -27 5 1 88.13 132.50 38.91 o -25 5 1 314.25 333.77 59.04 o -23 5 1 1314.51 1299.21 94.14 o -21 5 1 859.31 742.34 51.90 o -19 5 1 398.29 459.63 29.55 o -17 5 1 5179.40 5119.87 69.96 o -15 5 1 1926.03 2035.20 39.20 o -13 5 1 10072.63 9986.24 105.81 o -11 5 1 8757.94 8419.67 79.22 o -9 5 1 3380.68 3259.24 45.60 o -7 5 1 10873.21 11137.25 112.14 o -5 5 1 46574.49 45882.75 391.68 o -3 5 1 7004.31 6852.15 81.02 o -1 5 1 13595.47 12803.11 139.15 o 1 5 1 21668.70 20015.81 178.53 o 3 5 1 21837.58 21194.10 188.70 o 5 5 1 22.51 50.58 15.75 o 7 5 1 5259.28 5359.34 53.80 o 9 5 1 16140.22 16169.49 136.34 o 11 5 1 4857.38 4718.72 58.92 o 13 5 1 9678.02 9173.67 89.21 o 15 5 1 3012.41 3100.06 52.06 o 17 5 1 881.55 851.20 44.50 o 19 5 1 4534.18 4807.32 112.67 o 21 5 1 1631.73 1670.39 77.38 o 23 5 1 435.37 430.76 46.81 o 25 5 1 244.33 199.11 40.57 o 27 5 1 87.63 78.09 38.62 o -28 6 1 18.10 -39.89 39.89 o -26 6 1 163.58 147.46 39.49 o -24 6 1 357.57 363.26 46.73 o -22 6 1 427.81 421.75 77.38 o -20 6 1 207.76 190.19 24.10 o -18 6 1 499.49 463.81 51.64 o -16 6 1 2468.37 2357.48 43.71 o -14 6 1 2382.54 2335.25 41.46 o -12 6 1 3597.85 3696.33 51.47 o -10 6 1 1397.21 1219.43 28.79 o -8 6 1 2825.08 2686.05 33.95 o -6 6 1 6727.31 6604.44 71.02 o -4 6 1 8442.65 8839.75 103.10 o -2 6 1 15674.97 16186.68 209.28 o 0 6 1 25361.88 27134.88 278.30 o 2 6 1 22359.48 24478.22 218.01 o 4 6 1 29318.30 29032.60 256.35 o 6 6 1 11169.32 10134.21 90.78 o 8 6 1 17626.59 17858.22 149.60 o 10 6 1 8295.23 7731.03 75.75 o 12 6 1 9039.33 9203.68 88.81 o 14 6 1 2551.61 2495.78 45.72 o 16 6 1 483.96 484.26 29.52 o 18 6 1 971.91 1019.82 52.24 o 20 6 1 1992.29 1959.20 75.02 o 22 6 1 224.50 171.53 38.36 o 24 6 1 238.21 226.75 62.23 o 26 6 1 26.44 61.32 35.53 o 28 6 1 77.10 101.63 41.76 o -27 7 1 0.13 -31.53 31.53 o -25 7 1 28.04 52.06 36.05 o -23 7 1 4.63 -5.15 63.02 o -21 7 1 23.74 13.96 23.41 o -19 7 1 94.05 75.44 26.81 o -17 7 1 170.95 164.90 20.27 o -15 7 1 412.03 399.89 20.94 o -13 7 1 11.48 14.51 10.81 o -11 7 1 331.85 296.94 16.81 o -9 7 1 30.41 28.12 7.72 o -7 7 1 6.90 4.58 7.22 o -5 7 1 68.47 52.25 15.32 o -3 7 1 5.79 2.60 10.67 o -1 7 1 9.73 14.02 10.67 o 1 7 1 2480.22 2336.12 41.31 o 3 7 1 291.90 318.46 14.63 o 5 7 1 5103.60 5556.92 64.57 o 7 7 1 2311.36 2393.75 35.13 o 9 7 1 3994.04 4229.89 51.80 o 11 7 1 2048.28 2023.21 33.26 o 13 7 1 143.91 155.98 13.97 o 15 7 1 121.84 135.27 20.62 o 17 7 1 51.69 37.21 18.01 o 19 7 1 41.65 47.04 28.14 o 21 7 1 36.35 41.86 28.62 o 23 7 1 2.53 -1.60 31.59 o 25 7 1 1.51 -41.79 71.80 o 27 7 1 8.23 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