#------------------------------------------------------------------------------ #$Date: 2023-12-01 05:12:16 +0200 (Fri, 01 Dec 2023) $ #$Revision: 287922 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/29/2022957.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_2022957 _cell_angle_alpha 90.000 _cell_angle_beta 103.858 _cell_angle_gamma 90.000 _cell_length_a 23.5743 _cell_length_b 7.7286 _cell_length_c 19.7260 _exptl_crystal_F_000 1704.00 _reflns_d_resolution_high 0.8133 _cod_data_source_file dj2067Isup2.hkl _cod_data_source_block I _shelx_title ' exp_421.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 418.21 _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 2 0 0 171359.55 145628.09 5737.66 o 4 0 0 1096.45 1041.87 19.35 o 6 0 0 4443.92 4070.25 53.58 o 8 0 0 1162.66 1219.01 31.44 o 10 0 0 297.46 498.58 32.08 o 12 0 0 5798.19 5793.35 120.93 o 14 0 0 30371.49 31991.20 815.30 o 16 0 0 33879.85 35914.55 534.78 o 18 0 0 44161.75 46067.42 675.51 o 20 0 0 834.31 888.68 64.75 o 22 0 0 1436.31 1542.40 83.75 o 24 0 0 2596.28 2545.92 83.34 o 26 0 0 3874.77 4002.55 163.92 o 1 1 0 2181.10 2109.63 18.45 o 3 1 0 1382.02 1513.46 19.86 o 5 1 0 14353.09 13584.28 123.62 o 7 1 0 35.83 54.10 7.21 o 9 1 0 63.34 90.90 9.05 o 11 1 0 238.38 303.83 15.46 o 13 1 0 1114.73 1054.10 39.75 o 15 1 0 158.35 206.62 16.37 o 17 1 0 278.72 265.30 20.22 o 19 1 0 5902.06 5940.23 107.21 o 21 1 0 18.18 39.63 13.41 o 23 1 0 287.41 345.04 28.24 o 25 1 0 174.47 197.69 19.81 o 27 1 0 15.44 12.94 8.22 o 0 2 0 28236.68 26905.43 314.06 o 2 2 0 15829.46 15161.14 149.41 o 4 2 0 13061.41 13023.44 123.64 o 6 2 0 3801.89 4156.42 69.63 o 8 2 0 5254.08 5246.22 77.90 o 10 2 0 262.83 196.20 13.62 o 12 2 0 12321.94 11742.35 159.30 o 14 2 0 22323.13 22619.32 195.63 o 16 2 0 11568.27 11995.16 117.83 o 18 2 0 216.95 223.42 14.58 o 20 2 0 1400.75 1358.12 55.03 o 22 2 0 3754.64 3796.61 94.94 o 24 2 0 2539.95 2531.08 80.82 o 26 2 0 3428.04 3298.05 70.64 o 1 3 0 686.80 539.46 14.24 o 3 3 0 17927.79 17749.04 170.53 o 5 3 0 19130.67 18723.58 196.49 o 7 3 0 20097.41 20375.24 326.47 o 9 3 0 5128.25 4813.99 90.96 o 11 3 0 25274.35 25977.67 340.18 o 13 3 0 15408.48 15551.84 140.95 o 15 3 0 7412.42 7229.90 88.16 o 17 3 0 3939.81 3961.76 65.82 o 19 3 0 4498.93 4737.42 98.96 o 21 3 0 3572.44 3699.13 108.70 o 23 3 0 1354.00 1459.95 51.74 o 25 3 0 1338.69 1320.71 49.19 o 0 4 0 3995.20 3949.44 88.29 o 2 4 0 273.72 253.99 14.94 o 4 4 0 515.46 543.13 19.34 o 6 4 0 1155.49 1150.67 39.80 o 8 4 0 3038.42 3358.95 77.83 o 10 4 0 3511.76 3749.39 54.63 o 12 4 0 1768.40 1666.95 40.62 o 14 4 0 5308.57 5252.98 86.53 o 16 4 0 1369.19 1334.70 49.22 o 18 4 0 12.80 26.51 10.84 o 20 4 0 1153.95 1269.59 52.27 o 22 4 0 378.87 333.37 28.84 o 24 4 0 7.23 12.53 7.81 o 1 5 0 5912.71 5519.17 73.13 o 3 5 0 6957.18 6646.37 83.99 o 5 5 0 9322.32 9295.30 120.17 o 7 5 0 6801.84 6678.35 97.92 o 9 5 0 9368.20 9009.31 108.03 o 11 5 0 15259.58 14723.38 156.70 o 13 5 0 6391.69 6209.13 87.04 o 15 5 0 5758.09 5451.52 119.26 o 17 5 0 5779.96 5654.76 123.51 o 19 5 0 2903.87 2944.90 65.19 o 21 5 0 2512.15 2504.43 65.18 o 23 5 0 1876.24 1779.94 85.71 o 0 6 0 4365.35 4429.80 94.90 o 2 6 0 145.39 161.13 14.14 o 4 6 0 3206.82 3022.87 61.19 o 6 6 0 4856.17 4639.70 97.43 o 8 6 0 8690.53 8615.52 158.48 o 10 6 0 3209.82 3012.28 89.06 o 12 6 0 217.47 237.87 22.85 o 14 6 0 1318.27 1304.13 64.54 o 16 6 0 237.67 258.15 37.15 o 18 6 0 212.83 219.29 24.77 o 20 6 0 1878.49 1980.26 89.72 o 1 7 0 1819.91 1843.08 63.61 o 3 7 0 547.04 562.76 31.22 o 5 7 0 2513.35 2445.25 65.25 o 7 7 0 2645.19 2599.04 81.44 o 9 7 0 1382.60 1327.06 64.92 o 11 7 0 646.67 600.64 43.83 o 13 7 0 74.55 83.17 15.80 o 15 7 0 33.92 51.69 14.58 o 17 7 0 1065.92 1116.63 45.51 o 19 7 0 1574.47 1435.02 52.45 o 0 8 0 170.91 158.69 33.44 o 2 8 0 1446.29 1513.08 71.17 o 4 8 0 5141.21 5049.26 113.81 o 6 8 0 5964.19 6040.34 122.94 o 8 8 0 3960.31 3901.81 94.19 o 10 8 0 2269.40 2295.83 116.62 o 12 8 0 1586.10 1611.30 60.90 o 14 8 0 518.19 552.46 30.83 o 1 9 0 88.33 80.24 17.58 o 3 9 0 350.05 413.89 31.18 o 5 9 0 1320.92 1273.74 67.27 o 7 9 0 152.40 171.77 20.20 o 9 9 0 1.34 7.68 12.80 o -27 1 1 1079.29 1033.45 50.36 o -25 1 1 435.28 408.02 27.06 o -23 1 1 2955.42 3182.45 75.70 o -21 1 1 2666.05 2889.51 68.11 o -19 1 1 10493.48 11304.41 146.61 o -17 1 1 38916.13 39704.32 510.24 o -15 1 1 5865.26 6228.17 107.67 o -13 1 1 5189.80 5080.91 86.79 o -11 1 1 7538.78 7695.10 114.66 o -9 1 1 39285.02 40104.36 387.49 o -7 1 1 26861.66 25900.38 232.35 o -5 1 1 72644.41 71069.66 559.52 o -3 1 1 19522.46 18775.18 145.80 o -1 1 1 31449.40 29809.34 202.32 o 1 1 1 2622.30 2254.39 33.64 o 3 1 1 3305.40 3534.12 38.15 o 5 1 1 16410.60 16076.29 159.00 o 7 1 1 14573.56 13538.01 131.08 o 9 1 1 44608.30 44120.43 437.97 o 11 1 1 40995.52 42775.95 517.79 o 13 1 1 19270.77 20988.80 302.84 o 15 1 1 2932.35 3135.39 65.39 o 17 1 1 9262.94 9538.87 119.67 o 19 1 1 2069.36 2015.80 64.28 o 21 1 1 5624.00 5703.99 109.65 o 23 1 1 5265.78 5606.53 116.63 o 25 1 1 3247.49 3287.45 76.70 o 27 1 1 1211.70 1192.24 64.71 o -26 2 1 1593.27 1611.57 47.84 o -24 2 1 1680.12 1591.08 48.91 o -22 2 1 4667.12 4762.01 109.71 o -20 2 1 3096.74 3137.35 101.04 o -18 2 1 83.65 112.39 11.04 o -16 2 1 75.81 84.80 8.45 o -14 2 1 882.69 850.05 28.18 o -12 2 1 7114.81 6939.05 118.64 o -10 2 1 8526.77 8208.80 113.23 o -8 2 1 13016.06 12234.24 135.19 o -6 2 1 10452.74 9754.55 98.97 o -4 2 1 54502.73 54539.50 417.66 o -2 2 1 32704.94 32262.40 222.88 o 0 2 1 640.40 610.61 14.54 o 2 2 1 18169.41 18343.76 217.02 o 4 2 1 2534.44 2499.06 34.52 o 6 2 1 14555.38 14395.91 286.95 o 8 2 1 4367.18 4112.07 89.61 o 10 2 1 6194.72 5764.97 89.16 o 12 2 1 4599.29 4717.01 77.46 o 14 2 1 5116.50 5133.48 64.59 o 16 2 1 5565.55 5755.10 68.94 o 18 2 1 3618.64 3721.72 63.21 o 20 2 1 4497.23 4520.26 94.82 o 22 2 1 493.38 463.60 28.23 o 24 2 1 579.58 557.98 37.09 o 26 2 1 533.50 498.60 24.48 o -25 3 1 54.65 44.22 13.62 o -23 3 1 269.86 276.29 21.45 o -21 3 1 1175.78 1202.48 51.55 o -19 3 1 6552.66 6924.79 115.01 o -17 3 1 6964.85 6842.43 91.63 o -15 3 1 2172.56 2173.78 40.33 o -13 3 1 918.17 1078.16 26.46 o -11 3 1 1215.60 1384.54 40.91 o -9 3 1 2927.52 2682.32 59.86 o -7 3 1 118.38 158.02 11.98 o -5 3 1 16210.30 15232.88 197.30 o -3 3 1 2442.21 2255.01 35.45 o -1 3 1 5098.16 5265.43 75.18 o 1 3 1 4577.12 4982.79 59.65 o 3 3 1 10121.78 10615.21 133.53 o 5 3 1 22234.42 22368.06 229.18 o 7 3 1 15024.10 14326.79 197.29 o 9 3 1 7846.44 8003.41 175.40 o 11 3 1 83.18 122.16 14.57 o 13 3 1 737.40 747.95 22.39 o 15 3 1 1602.39 1568.48 34.63 o 17 3 1 3212.47 3187.13 56.59 o 19 3 1 10815.75 10913.47 143.05 o 21 3 1 4541.96 4674.26 121.48 o 23 3 1 2441.89 2452.66 78.75 o 25 3 1 661.46 636.14 50.51 o -24 4 1 3419.01 3476.92 139.94 o -22 4 1 2860.80 2824.46 108.89 o -20 4 1 4602.58 4583.69 104.24 o -18 4 1 5656.64 5827.29 96.11 o -16 4 1 7027.57 6990.50 115.27 o -14 4 1 4889.21 4894.39 79.45 o -12 4 1 7163.79 7506.52 127.46 o -10 4 1 3190.16 3204.96 52.52 o -8 4 1 327.28 347.88 30.34 o -6 4 1 12143.36 12305.64 148.57 o -4 4 1 14973.04 14430.56 165.56 o -2 4 1 24476.86 23057.06 241.65 o 0 4 1 48238.31 46201.18 524.62 o 2 4 1 31942.78 30415.74 310.16 o 4 4 1 14970.31 14705.09 168.48 o 6 4 1 7022.42 6770.11 137.56 o 8 4 1 1010.14 874.43 50.65 o 10 4 1 3385.38 3339.20 56.40 o 12 4 1 10356.46 10440.06 134.04 o 14 4 1 8848.43 8972.37 131.40 o 16 4 1 3659.56 3572.05 95.80 o 18 4 1 3735.64 3821.27 79.47 o 20 4 1 1561.69 1534.89 63.54 o 22 4 1 1556.10 1616.73 52.81 o 24 4 1 1416.52 1177.69 43.70 o -23 5 1 88.96 88.33 13.71 o -21 5 1 46.85 28.02 10.79 o -19 5 1 53.39 73.25 12.79 o -17 5 1 26.25 39.18 16.26 o -15 5 1 1062.71 1067.92 49.95 o -13 5 1 481.02 521.86 31.56 o -11 5 1 772.27 745.18 28.80 o 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3354.41 82.06 o 12 6 1 4360.84 4427.02 95.73 o 14 6 1 2268.31 2233.79 73.09 o 16 6 1 1722.50 1755.18 68.04 o 18 6 1 985.73 989.32 40.96 o 20 6 1 576.98 552.72 26.21 o -19 7 1 86.05 88.98 11.99 o -17 7 1 29.84 22.63 11.18 o -15 7 1 2217.79 2272.25 104.21 o -13 7 1 7139.42 7231.60 137.66 o -11 7 1 5382.23 5464.61 166.57 o -9 7 1 2279.33 2403.03 105.83 o -7 7 1 430.48 464.17 35.23 o -5 7 1 130.71 198.01 22.61 o -3 7 1 268.68 261.51 25.16 o -1 7 1 1459.66 1308.50 53.58 o 1 7 1 2535.07 2283.11 81.16 o 3 7 1 4854.01 4631.24 92.69 o 5 7 1 4452.07 4338.80 97.88 o 7 7 1 2457.57 2476.10 78.76 o 9 7 1 414.49 394.37 36.69 o 11 7 1 190.01 217.97 52.63 o 13 7 1 976.45 1007.83 49.28 o 15 7 1 1318.62 1415.19 47.96 o 17 7 1 1514.51 1514.78 52.06 o -14 8 1 559.13 599.59 30.59 o -12 8 1 1403.38 1543.01 68.38 o -10 8 1 1408.08 1400.98 58.24 o -8 8 1 194.68 204.10 23.37 o -6 8 1 10.76 17.24 17.61 o -4 8 1 290.97 303.72 33.41 o -2 8 1 339.33 323.00 49.11 o 0 8 1 931.80 952.95 56.84 o 2 8 1 641.56 638.60 44.53 o 4 8 1 433.38 417.76 36.29 o 6 8 1 377.39 363.15 25.91 o 8 8 1 306.59 287.76 29.30 o 10 8 1 11.09 14.48 18.42 o 12 8 1 106.90 115.89 17.16 o 14 8 1 751.19 790.56 53.07 o -9 9 1 1482.94 1335.84 72.52 o -7 9 1 1321.90 1349.43 240.28 o -5 9 1 1477.68 1695.15 58.10 o -3 9 1 1915.41 2003.25 131.12 o -1 9 1 2087.06 2361.48 75.56 o 1 9 1 2385.39 2672.13 81.07 o 3 9 1 1379.54 1404.91 59.34 o 5 9 1 324.86 333.55 65.00 o 7 9 1 214.99 204.34 19.57 o -28 0 2 1537.03 1547.56 84.57 o -26 0 2 6748.29 6852.02 246.33 o -24 0 2 7748.51 8030.16 276.96 o -22 0 2 8156.44 8514.95 254.22 o -20 0 2 187.01 225.70 28.48 o -18 0 2 123.53 144.06 19.37 o -16 0 2 5106.74 5469.38 111.53 o -14 0 2 29054.51 30456.23 775.86 o -12 0 2 30849.51 31336.82 777.32 o -10 0 2 12985.10 12131.25 399.62 o -8 0 2 6548.94 5933.49 84.41 o -6 0 2 18447.98 18140.77 209.11 o -4 0 2 9324.92 9724.52 92.33 o -2 0 2 14117.08 13487.86 156.56 o 0 0 2 75706.29 78551.57 1737.89 o 2 0 2 18256.34 18936.95 546.15 o 4 0 2 122576.23 119199.98 3203.33 o 6 0 2 17075.18 17989.93 195.06 o 8 0 2 26256.51 29082.67 352.78 o 10 0 2 487.34 663.89 31.93 o 12 0 2 3263.10 2716.83 83.40 o 14 0 2 10064.48 10748.15 201.74 o 16 0 2 44128.22 45859.51 665.45 o 18 0 2 8101.66 8992.25 187.75 o 20 0 2 2046.80 2131.60 137.29 o 22 0 2 3371.83 3445.31 135.76 o 24 0 2 1090.92 1041.99 59.46 o 26 0 2 2141.89 2079.53 85.52 o -27 1 2 40.62 46.94 13.96 o -25 1 2 11.59 7.13 11.08 o -23 1 2 16.19 29.24 12.85 o -21 1 2 11520.15 11807.18 165.27 o -19 1 2 5527.56 5432.23 93.41 o -17 1 2 181.02 208.91 21.47 o -15 1 2 1202.67 1065.18 42.19 o -13 1 2 644.26 695.93 27.01 o -11 1 2 17809.53 19884.75 242.69 o -9 1 2 5313.65 5229.45 64.54 o -7 1 2 2292.23 2052.30 28.13 o -5 1 2 132.80 119.48 4.77 o -3 1 2 58291.63 57576.31 460.85 o -1 1 2 31005.54 29635.02 255.26 o 1 1 2 1087.30 1088.17 21.35 o 3 1 2 5221.23 5338.90 47.81 o 5 1 2 577.86 611.36 13.16 o 7 1 2 18269.98 18985.45 256.47 o 9 1 2 2734.68 2684.14 49.58 o 11 1 2 1520.56 1590.50 57.60 o 13 1 2 1470.65 1560.46 50.59 o 15 1 2 754.28 732.71 30.61 o 17 1 2 6836.85 6960.09 97.86 o 19 1 2 1186.49 1294.65 43.37 o 21 1 2 252.88 291.82 23.65 o 23 1 2 380.59 401.54 28.67 o 25 1 2 293.00 380.35 21.66 o 27 1 2 705.73 635.08 34.16 o -26 2 2 5010.68 5224.78 130.86 o -24 2 2 6072.59 6119.70 122.82 o -22 2 2 7455.55 7734.13 174.33 o -20 2 2 80.50 79.04 33.21 o -18 2 2 2076.86 2195.40 55.72 o -16 2 2 938.77 947.95 25.49 o -14 2 2 12856.07 13113.60 209.39 o -12 2 2 17613.58 16647.55 273.71 o -10 2 2 35713.12 35647.08 356.85 o -8 2 2 39217.53 40301.58 359.61 o -6 2 2 6725.22 7236.90 73.09 o -4 2 2 256.71 215.65 6.58 o -2 2 2 25350.07 24078.61 188.03 o 0 2 2 174899.72 173844.22 1359.99 o 2 2 2 89887.06 90620.38 1053.85 o 4 2 2 38815.43 36949.02 324.97 o 6 2 2 18066.07 17293.09 311.23 o 8 2 2 18719.42 19309.78 249.01 o 10 2 2 2870.52 3195.05 73.79 o 12 2 2 475.72 538.64 50.53 o 14 2 2 5303.76 5155.21 64.96 o 16 2 2 13060.21 13051.23 133.68 o 18 2 2 18299.69 19582.44 206.77 o 20 2 2 2854.32 3234.32 78.13 o 22 2 2 194.32 214.42 23.91 o 24 2 2 377.85 334.49 23.82 o 26 2 2 572.73 508.63 23.36 o -27 3 2 1018.35 942.50 64.06 o -25 3 2 1388.71 1294.62 44.31 o -23 3 2 1516.94 1483.90 54.65 o -21 3 2 2149.52 2295.31 85.12 o -19 3 2 2817.26 2936.73 97.29 o -17 3 2 4920.81 4968.70 76.62 o -15 3 2 7435.88 7200.19 86.66 o -13 3 2 8624.32 8415.37 122.95 o -11 3 2 7659.47 7341.19 113.48 o -9 3 2 8241.11 7553.35 111.17 o -7 3 2 18547.67 18168.78 214.41 o -5 3 2 26866.36 26553.03 313.59 o -3 3 2 6439.16 6049.07 70.20 o -1 3 2 195.03 223.10 18.87 o 1 3 2 18163.99 17237.14 193.17 o 3 3 2 8479.72 8081.00 96.84 o 5 3 2 15388.37 15071.17 151.36 o 7 3 2 2231.13 1975.23 49.80 o 9 3 2 5302.03 4819.68 124.99 o 11 3 2 19835.50 20308.13 390.17 o 13 3 2 9674.77 9471.51 108.88 o 15 3 2 888.99 901.31 31.02 o 17 3 2 418.78 377.99 24.34 o 19 3 2 8226.90 8451.39 129.95 o 21 3 2 3541.71 3589.37 79.13 o 23 3 2 3937.67 4038.97 103.01 o 25 3 2 794.05 723.51 33.24 o -24 4 2 460.82 393.50 28.18 o -22 4 2 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