#------------------------------------------------------------------------------ #$Date: 2025-03-14 05:04:30 +0200 (Fri, 14 Mar 2025) $ #$Revision: 298434 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/34/2023430.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_2023430 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 8.73626(9) _cell_length_b 8.73626(9) _cell_length_c 8.73626(9) _exptl_crystal_F_000 1316 _reflns_d_resolution_high 0.3788 _cod_data_source_file dk5135260Ksup6.hkl _cod_data_source_block 260K _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 960.75 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, -z' '-y, -x, -z' 'y, -x, z' '-y, x, z' 'x, z, -y' '-x, z, y' '-x, -z, -y' 'x, -z, y' 'z, y, -x' 'z, -y, x' '-z, y, x' '-z, -y, -x' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-z, -x, -y' '-z, x, y' 'z, x, -y' 'z, -x, y' '-y, -z, -x' 'y, -z, x' '-y, z, x' 'y, z, -x' '-y, -x, z' 'y, x, z' '-y, x, -z' 'y, -x, -z' '-x, -z, y' 'x, -z, -y' 'x, z, y' '-x, z, -y' '-z, -y, x' '-z, y, -x' 'z, -y, -x' 'z, y, x' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' 'x, -y+1/2, -z+1/2' 'z, x+1/2, y+1/2' 'z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' 'y, z+1/2, x+1/2' '-y, z+1/2, -x+1/2' 'y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' 'y, x+1/2, -z+1/2' '-y, -x+1/2, -z+1/2' 'y, -x+1/2, z+1/2' '-y, x+1/2, z+1/2' 'x, z+1/2, -y+1/2' '-x, z+1/2, y+1/2' '-x, -z+1/2, -y+1/2' 'x, -z+1/2, y+1/2' 'z, y+1/2, -x+1/2' 'z, -y+1/2, x+1/2' '-z, y+1/2, x+1/2' '-z, -y+1/2, -x+1/2' '-x, -y+1/2, -z+1/2' 'x, y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' '-x, y+1/2, z+1/2' '-z, -x+1/2, -y+1/2' '-z, x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' '-y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' '-y, z+1/2, x+1/2' 'y, z+1/2, -x+1/2' '-y, -x+1/2, z+1/2' 'y, x+1/2, z+1/2' '-y, x+1/2, -z+1/2' 'y, -x+1/2, -z+1/2' '-x, -z+1/2, y+1/2' 'x, -z+1/2, -y+1/2' 'x, z+1/2, y+1/2' '-x, z+1/2, -y+1/2' '-z, -y+1/2, x+1/2' '-z, y+1/2, -x+1/2' 'z, -y+1/2, -x+1/2' 'z, y+1/2, x+1/2' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' 'x+1/2, -y, -z+1/2' 'z+1/2, x, y+1/2' 'z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' 'y+1/2, z, x+1/2' '-y+1/2, z, -x+1/2' 'y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' 'y+1/2, x, -z+1/2' '-y+1/2, -x, -z+1/2' 'y+1/2, -x, z+1/2' '-y+1/2, x, z+1/2' 'x+1/2, z, -y+1/2' '-x+1/2, z, y+1/2' '-x+1/2, -z, -y+1/2' 'x+1/2, -z, y+1/2' 'z+1/2, y, -x+1/2' 'z+1/2, -y, x+1/2' '-z+1/2, y, x+1/2' '-z+1/2, -y, -x+1/2' '-x+1/2, -y, -z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, -y, z+1/2' '-x+1/2, y, z+1/2' '-z+1/2, -x, -y+1/2' '-z+1/2, x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, -x, y+1/2' '-y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' '-y+1/2, z, x+1/2' 'y+1/2, z, -x+1/2' '-y+1/2, -x, z+1/2' 'y+1/2, x, z+1/2' '-y+1/2, x, -z+1/2' 'y+1/2, -x, -z+1/2' '-x+1/2, -z, y+1/2' 'x+1/2, -z, -y+1/2' 'x+1/2, z, y+1/2' '-x+1/2, z, -y+1/2' '-z+1/2, -y, x+1/2' '-z+1/2, y, -x+1/2' 'z+1/2, -y, -x+1/2' 'z+1/2, y, x+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' 'z+1/2, x+1/2, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' 'y+1/2, z+1/2, x' '-y+1/2, z+1/2, -x' 'y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' 'y+1/2, x+1/2, -z' '-y+1/2, -x+1/2, -z' 'y+1/2, -x+1/2, z' '-y+1/2, x+1/2, z' 'x+1/2, z+1/2, -y' '-x+1/2, z+1/2, y' '-x+1/2, -z+1/2, -y' 'x+1/2, -z+1/2, y' 'z+1/2, y+1/2, -x' 'z+1/2, -y+1/2, x' '-z+1/2, y+1/2, x' '-z+1/2, -y+1/2, -x' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' '-z+1/2, -x+1/2, -y' '-z+1/2, x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, -x+1/2, y' '-y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' '-y+1/2, z+1/2, x' 'y+1/2, z+1/2, -x' '-y+1/2, -x+1/2, z' 'y+1/2, x+1/2, z' '-y+1/2, x+1/2, -z' 'y+1/2, -x+1/2, -z' '-x+1/2, -z+1/2, y' 'x+1/2, -z+1/2, -y' 'x+1/2, z+1/2, y' '-x+1/2, z+1/2, -y' '-z+1/2, -y+1/2, x' '-z+1/2, y+1/2, -x' 'z+1/2, -y+1/2, -x' 'z+1/2, y+1/2, x' 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 1 1 2535.45 2403.43 12.67 o 0 0 2 19866.30 23701.90 61.48 o 0 2 2 88938.80 97571.60 116.74 o 2 2 2 767100.00 923033.00 1067.77 o 1 1 3 6754.17 8901.86 17.22 o 1 3 3 33851.10 37189.10 49.44 o 3 3 3 70605.10 73713.00 180.54 o 0 0 4 841864.00 850182.00 1153.85 o 0 2 4 28774.50 32745.70 43.02 o 2 2 4 38428.50 45100.70 57.45 o 0 4 4 509531.00 444808.00 457.35 o 2 4 4 35161.90 37786.90 51.36 o 4 4 4 327696.00 303107.00 424.38 o 1 1 5 13908.90 13658.20 26.30 o 1 3 5 257.78 236.09 3.00 o 3 3 5 4702.97 5483.93 17.69 o 1 5 5 23148.20 22557.70 44.92 o 3 5 5 4856.29 4848.32 18.04 o 5 5 5 28425.00 26933.70 105.66 o 0 0 6 1013.14 1172.93 19.08 o 0 2 6 78097.70 81752.80 92.01 o 2 2 6 289007.00 264521.00 224.13 o 0 4 6 4799.82 5041.62 18.40 o 2 4 6 44796.40 45116.30 51.00 o 4 4 6 9268.88 9504.84 29.22 o 0 6 6 72260.50 73511.90 155.05 o 2 6 6 129764.00 128826.00 176.91 o 4 6 6 46691.70 45376.10 94.62 o 6 6 6 62765.80 59119.10 226.74 o 1 1 7 7472.20 7828.41 23.99 o 1 3 7 22440.50 22208.40 32.97 o 3 3 7 41340.00 39001.80 71.96 o 1 5 7 364.40 398.70 5.92 o 3 5 7 5441.33 5561.00 17.86 o 5 5 7 572.60 666.07 11.75 o 1 7 7 16311.50 16195.30 51.05 o 3 7 7 27354.90 26661.90 74.44 o 5 7 7 5355.49 5134.30 30.06 o 7 7 7 19616.00 17734.10 111.25 o 0 0 8 235879.00 207888.00 487.48 o 0 2 8 35876.40 36017.80 66.06 o 2 2 8 5097.06 5301.24 22.82 o 0 4 8 161771.00 148929.00 224.79 o 2 4 8 38291.70 37678.20 57.74 o 4 4 8 113001.00 102594.00 195.43 o 0 6 8 13108.40 13193.80 45.61 o 2 6 8 11281.50 11289.70 31.34 o 4 6 8 15659.10 15424.90 39.07 o 6 6 8 15303.10 14342.20 55.63 o 0 8 8 62714.00 61831.20 186.87 o 2 8 8 35043.30 34273.10 91.77 o 4 8 8 45418.90 43582.80 118.04 o 6 8 8 17262.40 16191.50 64.86 o 8 8 8 19632.60 17219.60 130.39 o 1 1 9 4554.52 4425.78 23.96 o 1 3 9 111.35 131.42 5.48 o 3 3 9 1535.38 1720.44 17.49 o 1 5 9 8368.47 8306.12 26.54 o 3 5 9 1829.44 1864.61 14.05 o 5 5 9 11339.70 10992.90 47.09 o 1 7 9 136.92 183.17 7.33 o 3 7 9 2228.73 2258.78 15.37 o 5 7 9 251.97 294.46 8.74 o 7 7 9 2547.79 2449.03 25.45 o 1 9 9 3718.40 3718.69 27.84 o 3 9 9 817.34 808.66 16.69 o 5 9 9 5469.47 5419.25 38.19 o 7 9 9 125.55 147.58 13.51 o 9 9 9 3045.49 2850.75 55.58 o 0 0 10 202.38 358.49 21.55 o 0 2 10 52886.30 49346.40 114.59 o 2 2 10 75288.40 70798.70 148.12 o 0 4 10 141.21 192.89 10.69 o 2 4 10 35975.20 34229.80 64.94 o 4 4 10 1018.73 1028.91 16.34 o 0 6 10 48737.80 47310.70 114.65 o 2 6 10 38660.20 38287.50 73.05 o 4 6 10 34910.20 33499.50 71.21 o 6 6 10 20199.00 19687.50 77.84 o 0 8 10 2519.39 2503.72 24.03 o 2 8 10 13205.70 13007.60 39.93 o 4 8 10 3662.48 3595.70 22.89 o 6 8 10 14595.70 13814.30 45.78 o 8 8 10 5488.54 5090.74 41.38 o 0 10 10 34669.30 34429.40 137.61 o 2 10 10 13424.10 13842.90 59.06 o 4 10 10 26414.30 26386.40 99.94 o 6 10 10 7091.24 6720.53 45.81 o 8 10 10 12897.90 11910.90 73.93 o 10 10 10 2452.24 2488.71 62.20 o 1 1 11 864.50 793.66 14.31 o 1 3 11 4336.03 4196.74 20.42 o 3 3 11 9659.82 9486.57 46.01 o 1 5 11 7.78 89.11 8.21 o 3 5 11 895.14 868.03 11.75 o 5 5 11 666.11 762.26 16.87 o 1 7 11 4192.77 4132.13 23.07 o 3 7 11 8044.02 7928.72 32.55 o 5 7 11 1283.95 1271.79 15.11 o 7 7 11 6868.55 6504.74 44.48 o 1 9 11 4.91 81.60 9.71 o 3 9 11 464.65 469.88 11.39 o 5 9 11 368.13 404.87 11.57 o 7 9 11 725.59 700.71 13.96 o 9 9 11 227.26 244.47 17.05 o 1 11 11 1270.85 1253.86 23.06 o 3 11 11 2882.81 2882.56 32.96 o 5 11 11 302.88 306.30 18.72 o 7 11 11 2785.69 2718.35 32.69 o 9 11 11 184.91 190.59 16.43 o 11 11 11 1194.58 1121.16 42.05 o 0 0 12 61253.40 54968.60 251.54 o 0 2 12 22841.20 21869.70 73.36 o 2 2 12 734.46 686.40 15.63 o 0 4 12 45354.40 44612.70 114.37 o 2 4 12 23362.10 22409.30 54.64 o 4 4 12 33730.60 32954.10 107.18 o 0 6 12 11010.60 11117.30 55.31 o 2 6 12 2548.49 2385.41 18.73 o 4 6 12 11922.90 11994.00 43.11 o 6 6 12 4281.93 4132.66 35.97 o 0 8 12 20730.10 21315.70 78.02 o 2 8 12 21355.80 21597.70 58.97 o 4 8 12 15520.50 15171.30 50.49 o 6 8 12 12203.90 11744.20 45.06 o 8 8 12 7166.60 6825.67 57.40 o 0 10 12 3309.19 3386.34 32.79 o 2 10 12 4073.08 3963.82 25.99 o 4 10 12 3967.64 3984.53 28.64 o 6 10 12 5152.85 5007.61 33.59 o 8 10 12 4918.08 4825.38 33.06 o 10 10 12 5373.65 5498.28 51.19 o 0 12 12 8023.25 8707.75 74.21 o 2 12 12 14563.30 15892.60 79.80 o 4 12 12 6033.87 6155.57 49.34 o 6 12 12 9190.63 9256.04 59.72 o 8 12 12 2769.45 2870.66 38.53 o 10 12 12 4338.65 4342.81 40.04 o 12 12 12 1049.36 1095.16 44.08 o 1 1 13 83.86 133.98 12.36 o 1 3 13 374.74 409.20 10.69 o 3 3 13 2047.75 2086.30 26.06 o 1 5 13 794.40 843.81 13.25 o 3 5 13 6.82 86.99 11.22 o 5 5 13 1825.93 1930.73 26.86 o 1 7 13 710.71 743.63 12.81 o 3 7 13 2238.97 2252.67 19.70 o 5 7 13 60.67 115.78 10.77 o 7 7 13 2312.70 2330.74 34.55 o 1 9 13 444.28 484.19 12.10 o 3 9 13 3.24 83.81 14.13 o 5 9 13 1083.52 1150.38 18.64 o 7 9 13 38.99 78.78 12.63 o 9 9 13 699.59 740.98 23.14 o 1 11 13 156.39 186.09 10.86 o 3 11 13 781.33 849.64 16.08 o 5 11 13 1.00 68.00 13.95 o 7 11 13 923.54 945.33 18.11 o 9 11 13 0.90 50.61 12.89 o 11 11 13 357.22 359.73 18.55 o 1 13 13 9.70 80.63 18.10 o 3 13 13 107.87 119.76 16.07 o 5 13 13 166.49 174.08 15.01 o 7 13 13 209.45 190.95 15.37 o 9 13 13 116.13 135.04 14.66 o 11 13 13 53.50 77.81 15.19 o 13 13 13 2.02 26.05 24.91 < 0 0 14 106.38 186.00 29.14 o 0 2 14 23122.40 21585.70 86.13 o 2 2 14 21699.60 21264.50 81.58 o 0 4 14 11.28 119.85 15.90 o 2 4 14 17162.70 16576.70 51.12 o 4 4 14 196.99 224.15 15.10 o 0 6 14 22433.10 22819.90 95.08 o 2 6 14 12380.20 12839.10 46.83 o 4 6 14 17200.10 17335.60 58.39 o 6 6 14 6962.62 7146.58 57.75 o 0 8 14 645.21 664.22 21.38 o 2 8 14 7769.17 7957.79 41.13 o 4 8 14 1062.22 1116.19 18.02 o 6 8 14 8493.39 8408.76 42.11 o 8 8 14 1970.90 1970.91 28.18 o 0 10 14 18034.10 17975.80 93.68 o 2 10 14 4957.90 5255.05 32.53 o 4 10 14 14388.50 14620.60 57.04 o 6 10 14 2689.00 2898.55 27.48 o 8 10 14 7879.95 7936.63 36.71 o 10 10 14 948.45 956.99 22.79 o 0 12 14 1155.69 1229.37 25.97 o 2 12 14 2967.12 3253.49 26.86 o 4 12 14 1493.71 1547.30 18.29 o 6 12 14 3578.68 3693.60 24.83 o 8 12 14 2132.33 2055.23 19.97 o 10 12 14 3720.22 3829.96 25.81 o 12 12 14 2122.57 1964.37 30.75 o 0 14 14 10863.70 11283.10 97.79 o 2 14 14 2107.15 2236.61 28.80 o 4 14 14 8914.29 8853.59 57.68 o 6 14 14 1134.01 1129.80 21.91 o 8 14 14 5241.98 5174.95 43.85 o 10 14 14 388.68 358.06 16.96 o 1 1 15 41.55 84.96 14.13 o 1 3 15 214.92 212.50 10.25 o 3 3 15 1165.00 1194.04 23.23 o 1 5 15 454.51 471.30 12.98 o 3 5 15 4.44 82.13 13.34 o 5 5 15 1111.55 1187.76 26.32 o 1 7 15 412.49 433.49 13.60 o 3 7 15 1330.52 1363.95 17.40 o 5 7 15 31.42 94.50 12.72 o 7 7 15 1425.26 1465.66 25.09 o 1 9 15 297.14 341.80 12.89 o 3 9 15 4.00 66.94 14.31 o 5 9 15 741.11 764.04 16.43 o 7 9 15 17.60 63.50 11.92 o 9 9 15 522.83 515.99 17.84 o 1 11 15 84.06 130.00 11.66 o 3 11 15 473.44 501.95 12.72 o 5 11 15 3.12 58.55 12.10 o 7 11 15 574.29 591.16 13.07 o 9 11 15 3.57 45.39 11.83 o 11 11 15 212.46 231.66 15.63 o 1 13 15 12.72 58.82 12.45 o 3 13 15 57.65 87.79 9.89 o 5 13 15 140.34 143.25 10.24 o 7 13 15 120.53 127.80 9.36 o 9 13 15 105.71 96.00 9.54 o 11 13 15 24.50 38.95 13.60 < 1 15 15 19.28 53.70 14.84 o 3 15 15 24.75 69.59 14.93 o 5 15 15 130.21 108.37 14.57 o 7 15 15 61.85 82.58 17.31 o 9 15 15 102.28 87.35 28.70 o 0 0 16 20449.50 19205.00 171.04 o 0 2 16 8499.92 8429.43 62.28 o 2 2 16 440.91 446.03 20.93 o 0 4 16 16011.40 15699.80 87.53 o 2 4 16 8987.78 9318.39 46.36 o 4 4 16 12509.70 12544.30 64.81 o 0 6 16 4661.32 4858.46 40.93 o 2 6 16 1122.53 1110.55 17.49 o 4 6 16 5151.04 5288.93 32.80 o 6 6 16 1842.89 1803.53 27.92 o 0 8 16 8339.95 8605.58 56.44 o 2 8 16 9146.77 9698.07 41.76 o 4 8 16 6461.46 7104.86 40.41 o 6 8 16 5704.48 6170.98 34.22 o 8 8 16 3235.49 3324.67 34.73 o 0 10 16 1716.40 1872.21 27.65 o 2 10 16 1816.06 1926.58 19.44 o 4 10 16 2056.26 2186.15 20.14 o 6 10 16 2385.09 2397.54 21.03 o 8 10 16 2631.87 2690.02 21.65 o 10 10 16 2677.63 2604.81 30.13 o 0 12 16 3701.86 3961.71 38.53 o 2 12 16 7224.46 7404.69 36.52 o 4 12 16 2839.71 2908.56 22.53 o 6 12 16 4819.18 4891.94 28.64 o 8 12 16 1370.88 1385.43 17.40 o 10 12 16 2476.03 2367.85 25.98 o 0 14 16 725.22 781.00 19.26 o 2 14 16 1487.24 1545.09 17.58 o 4 14 16 916.34 895.60 15.19 o 6 14 16 1843.30 1790.49 22.00 o 8 14 16 1287.43 1122.12 26.86 o 0 16 16 1915.79 1864.27 74.22 o 2 16 16 4035.83 4108.56 72.04 o 4 16 16 1489.02 1572.25 101.34 o 1 1 17 176.78 192.45 15.01 o 1 3 17 822.89 790.91 16.08 o 3 3 17 1862.50 1800.98 28.27 o 1 5 17 0.61 68.00 13.78 o 3 5 17 214.53 240.94 10.77 o 5 5 17 116.67 139.10 16.34 o 1 7 17 968.89 1074.83 17.84 o 3 7 17 1895.76 2050.39 23.15 o 5 7 17 345.41 358.67 11.57 o 7 7 17 1890.92 1933.40 27.39 o 1 9 17 0.49 55.02 11.57 o 3 9 17 147.17 155.26 9.80 o 5 9 17 79.36 100.86 10.51 o 7 9 17 241.95 244.56 10.60 o 9 9 17 55.37 67.39 13.60 o 1 11 17 390.18 423.86 11.84 o 3 11 17 884.84 936.13 14.66 o 5 11 17 106.45 117.73 9.54 o 7 11 17 937.03 921.13 14.49 o 9 11 17 76.21 77.72 10.86 o 11 11 17 455.57 464.07 31.89 o 1 13 17 67.96 87.35 10.07 o 3 13 17 292.76 268.41 11.22 o 5 13 17 0.80 33.83 13.34 < 7 13 17 360.05 312.58 14.66 o 1 15 17 35.06 50.61 18.63 < 3 15 17 180.45 204.46 28.09 o 0 0 18 10.64 57.58 31.62 < 0 2 18 7486.49 7383.58 50.41 o 2 2 18 8748.16 8831.89 64.49 o 0 4 18 95.74 125.68 16.43 o 2 4 18 5768.73 6103.10 36.60 o 4 4 18 249.60 290.57 15.63 o 0 6 18 7874.16 8073.36 51.30 o 2 6 18 5527.87 5676.44 30.41 o 4 6 18 6226.78 6367.20 32.36 o 6 6 18 3418.78 3435.68 33.41 o 0 8 18 499.52 502.83 17.84 o 2 8 18 2845.55 3078.50 23.86 o 4 8 18 721.92 723.14 13.51 o 6 8 18 3305.03 3427.47 23.95 o 8 8 18 1210.88 1114.01 21.47 o 0 10 18 7161.82 7870.80 55.98 o 2 10 18 2600.48 2655.20 22.62 o 4 10 18 5829.32 6117.23 33.60 o 6 10 18 1547.23 1504.47 18.02 o 8 10 18 3347.58 3324.46 29.52 o 10 10 18 652.10 598.79 27.82 o 0 12 18 786.02 753.28 22.44 o 2 12 18 1191.67 1288.48 17.93 o 4 12 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