#------------------------------------------------------------------------------ #$Date: 2025-02-07 05:04:29 +0200 (Fri, 07 Feb 2025) $ #$Revision: 297631 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/27/2312754.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_2312754 _cell_angle_alpha 90.000 _cell_angle_beta 111.012 _cell_angle_gamma 90.000 _cell_length_a 12.5670 _cell_length_b 23.7175 _cell_length_c 15.7459 _exptl_crystal_F_000 1640.00 _reflns_d_resolution_high 0.7991 _cod_data_source_file ux3011Isup4.hkl _cod_data_source_block I _shelx_title ' TOTAL in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 280.34 _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 3180.67 3169.62 122.10 o 2 0 0 13353.36 13324.26 502.28 o 3 0 0 24578.12 27265.38 1022.54 o 4 0 0 1483.89 1526.47 71.92 o 5 0 0 448.10 511.50 34.41 o 6 0 0 1153.52 1161.37 72.04 o 7 0 0 2286.61 2134.95 85.21 o 8 0 0 62.66 34.21 14.69 o 9 0 0 578.19 454.70 63.29 o 10 0 0 2372.11 2096.93 172.38 o 11 0 0 51.26 27.48 28.31 o 12 0 0 152.56 194.04 46.64 o 13 0 0 2.13 18.32 50.80 o 14 0 0 7.94 10.83 64.96 o 1 1 0 13357.26 14859.76 400.00 o 2 1 0 2894.21 3512.31 88.20 o 3 1 0 764.34 676.04 23.18 o 4 1 0 165.74 190.78 16.32 o 5 1 0 595.19 589.69 23.96 o 6 1 0 0.83 18.47 8.84 o 7 1 0 962.44 904.03 38.93 o 8 1 0 110.28 93.43 29.60 o 9 1 0 486.61 452.03 35.87 o 10 1 0 55.47 76.47 25.57 o 11 1 0 263.20 337.64 41.80 o 12 1 0 44.98 61.10 27.01 o 13 1 0 97.75 97.13 35.69 o 14 1 0 26.57 -17.16 44.97 o 0 2 0 9656.43 9940.81 374.35 o 1 2 0 231.88 210.17 9.79 o 2 2 0 24786.62 25602.24 688.26 o 3 2 0 1385.41 1231.16 40.69 o 4 2 0 2435.48 2186.60 68.66 o 5 2 0 4.19 16.61 9.03 o 6 2 0 26.40 36.45 15.87 o 7 2 0 16.38 42.59 9.20 o 8 2 0 310.32 336.77 29.56 o 9 2 0 12.63 19.02 12.74 o 10 2 0 10.32 45.74 20.24 o 11 2 0 275.10 281.57 48.72 o 12 2 0 312.78 277.07 88.69 o 13 2 0 192.11 169.05 59.13 o 14 2 0 52.94 44.41 51.40 o 1 3 0 3498.18 3616.12 116.93 o 2 3 0 11868.27 11642.90 317.16 o 3 3 0 21.62 37.81 9.11 o 4 3 0 567.85 551.05 23.85 o 5 3 0 840.51 738.51 30.59 o 6 3 0 114.93 86.18 11.27 o 7 3 0 30.45 56.89 9.34 o 8 3 0 483.49 514.77 35.66 o 9 3 0 27.80 32.91 23.46 o 10 3 0 195.01 223.53 28.48 o 11 3 0 405.48 549.23 59.13 o 12 3 0 40.99 85.78 52.46 o 13 3 0 44.21 78.44 42.32 o 14 3 0 14.39 52.23 43.13 o 0 4 0 35815.34 39525.18 2047.79 o 1 4 0 36.36 5.61 9.17 o 2 4 0 3108.70 3086.59 104.51 o 3 4 0 13.61 7.22 7.59 o 4 4 0 2254.71 2106.24 67.26 o 5 4 0 32.95 9.23 7.70 o 6 4 0 6712.45 6427.35 218.86 o 7 4 0 1533.72 1538.54 62.82 o 8 4 0 462.68 497.83 42.47 o 9 4 0 116.34 148.25 24.03 o 10 4 0 1209.39 1034.77 62.72 o 11 4 0 152.91 145.95 30.84 o 12 4 0 396.28 452.94 71.62 o 13 4 0 0.64 64.30 38.32 o 14 4 0 110.11 71.47 47.16 o 1 5 0 696.52 931.26 40.09 o 2 5 0 28710.11 30444.70 938.54 o 3 5 0 5660.13 6006.03 196.59 o 4 5 0 6529.40 7126.77 365.46 o 5 5 0 1952.20 2384.26 85.47 o 6 5 0 300.91 298.80 19.49 o 7 5 0 906.37 874.40 47.29 o 8 5 0 1665.08 1480.67 70.78 o 9 5 0 116.73 125.48 22.70 o 10 5 0 26.46 12.60 19.21 o 11 5 0 284.45 222.91 32.86 o 12 5 0 109.09 97.16 41.18 o 13 5 0 3.81 33.25 37.89 o 14 5 0 143.28 192.15 52.05 o 0 6 0 1573.20 1330.12 64.46 o 1 6 0 3412.63 3463.76 118.23 o 2 6 0 211.12 177.66 18.71 o 3 6 0 9885.39 9137.82 293.37 o 4 6 0 5105.32 5428.45 182.59 o 5 6 0 1576.64 1455.44 61.93 o 6 6 0 140.99 158.98 17.72 o 7 6 0 295.76 274.39 39.16 o 8 6 0 83.81 99.76 18.66 o 9 6 0 120.35 118.87 21.28 o 10 6 0 265.93 213.46 29.22 o 11 6 0 99.52 91.65 24.31 o 12 6 0 5.66 -2.91 36.51 o 13 6 0 145.60 167.86 43.60 o 14 6 0 95.63 199.61 57.11 o 1 7 0 3461.95 3657.03 126.05 o 2 7 0 947.85 931.75 42.34 o 3 7 0 158.29 192.96 18.07 o 4 7 0 84.38 161.32 22.63 o 5 7 0 506.40 570.51 47.71 o 6 7 0 53.43 58.09 17.32 o 7 7 0 263.13 291.72 24.74 o 8 7 0 317.14 288.34 27.63 o 9 7 0 736.79 814.22 51.05 o 10 7 0 528.90 370.35 35.26 o 11 7 0 515.09 519.73 59.34 o 12 7 0 57.41 72.68 41.64 o 13 7 0 0.01 17.07 50.80 o 14 7 0 116.93 140.61 67.45 o 0 8 0 6189.13 6187.52 249.88 o 1 8 0 4556.73 4231.70 145.30 o 2 8 0 83.51 103.31 15.33 o 3 8 0 814.72 920.33 52.44 o 4 8 0 228.91 212.00 20.39 o 5 8 0 1012.64 946.54 47.27 o 6 8 0 1699.02 1638.27 81.02 o 7 8 0 2566.19 2281.31 94.63 o 8 8 0 2339.68 2054.82 107.54 o 9 8 0 171.21 152.46 26.29 o 10 8 0 35.11 56.08 20.85 o 11 8 0 58.03 106.99 35.81 o 12 8 0 55.63 124.08 39.40 o 13 8 0 5.79 56.82 52.46 o 14 8 0 150.41 196.21 52.88 o 1 9 0 6337.08 6975.77 231.15 o 2 9 0 81.05 114.03 15.76 o 3 9 0 4486.65 4444.88 155.41 o 4 9 0 968.54 1160.54 54.25 o 5 9 0 681.22 683.37 39.07 o 6 9 0 2041.69 2033.39 85.54 o 7 9 0 33.82 68.48 16.22 o 8 9 0 333.42 382.02 32.21 o 9 9 0 635.25 531.82 40.65 o 10 9 0 107.62 117.25 33.19 o 11 9 0 12.27 16.66 37.47 o 12 9 0 116.92 160.91 38.06 o 13 9 0 6.42 39.80 38.81 o 0 10 0 187.72 259.77 27.01 o 1 10 0 3410.28 3629.91 130.58 o 2 10 0 187.72 152.41 19.24 o 3 10 0 164.40 169.11 20.60 o 4 10 0 31.36 39.98 14.33 o 5 10 0 9.29 15.42 12.27 o 6 10 0 280.84 291.44 25.82 o 7 10 0 187.85 148.45 21.78 o 8 10 0 1.41 14.77 15.33 o 9 10 0 274.64 257.18 32.03 o 10 10 0 2.10 22.63 24.12 o 11 10 0 90.09 153.29 72.04 o 12 10 0 48.71 5.82 31.17 o 13 10 0 2.11 44.68 39.44 o 1 11 0 773.24 793.46 37.24 o 2 11 0 95.31 43.57 13.41 o 3 11 0 1688.85 1843.44 78.37 o 4 11 0 615.90 564.17 51.71 o 5 11 0 7.35 17.31 12.30 o 6 11 0 721.84 771.31 45.22 o 7 11 0 960.23 916.80 53.05 o 8 11 0 9.41 -2.56 16.24 o 9 11 0 216.72 152.70 53.71 o 10 11 0 85.86 81.61 32.98 o 11 11 0 37.34 25.69 30.47 o 12 11 0 58.45 46.49 37.63 o 13 11 0 29.21 19.89 37.39 o 0 12 0 591.70 420.85 37.67 o 1 12 0 395.51 391.81 25.27 o 2 12 0 966.06 959.36 49.74 o 3 12 0 1000.36 964.87 50.80 o 4 12 0 199.37 278.21 28.84 o 5 12 0 21.70 30.07 13.05 o 6 12 0 109.00 141.07 21.48 o 7 12 0 1078.24 926.26 54.74 o 8 12 0 1285.86 1252.63 98.27 o 9 12 0 294.43 277.88 47.47 o 10 12 0 161.41 176.97 39.74 o 11 12 0 63.03 20.05 34.14 o 12 12 0 135.55 199.87 42.67 o 13 12 0 39.81 88.92 44.39 o 1 13 0 26.39 90.13 20.91 o 2 13 0 276.56 214.23 22.79 o 3 13 0 172.05 158.87 20.21 o 4 13 0 6.42 43.29 14.32 o 5 13 0 1345.01 1375.81 67.42 o 6 13 0 181.99 186.29 24.66 o 7 13 0 0.43 2.94 13.53 o 8 13 0 965.51 927.37 74.99 o 9 13 0 2.28 36.66 27.74 o 10 13 0 75.00 118.31 33.82 o 11 13 0 0.30 51.20 32.01 o 12 13 0 16.03 84.83 36.80 o 13 13 0 13.86 50.86 49.09 o 0 14 0 467.41 419.45 39.40 o 1 14 0 431.90 469.11 29.30 o 2 14 0 29.86 54.74 17.33 o 3 14 0 67.65 56.80 31.45 o 4 14 0 583.99 615.26 41.35 o 5 14 0 150.39 148.85 23.25 o 6 14 0 426.06 393.73 34.79 o 7 14 0 91.81 76.49 38.72 o 8 14 0 697.88 625.30 62.66 o 9 14 0 1.10 -7.41 25.21 o 10 14 0 1.00 -3.82 27.11 o 11 14 0 52.69 73.77 34.86 o 12 14 0 66.58 84.46 43.28 o 1 15 0 2357.93 2332.82 85.84 o 2 15 0 532.81 533.90 33.42 o 3 15 0 2626.14 2508.54 105.53 o 4 15 0 1078.40 1118.89 60.76 o 5 15 0 657.72 710.37 47.65 o 6 15 0 432.76 353.91 46.51 o 7 15 0 801.08 808.93 71.20 o 8 15 0 5.04 11.97 27.93 o 9 15 0 41.16 8.29 27.51 o 10 15 0 45.05 39.44 38.72 o 11 15 0 99.55 104.69 35.27 o 12 15 0 71.22 98.96 113.67 o 0 16 0 4043.40 4074.92 190.41 o 1 16 0 2923.92 2638.03 95.73 o 2 16 0 285.39 274.79 27.29 o 3 16 0 45.75 45.01 18.26 o 4 16 0 105.60 161.46 25.75 o 5 16 0 129.12 161.26 23.65 o 6 16 0 266.18 263.74 42.79 o 7 16 0 192.66 184.37 39.48 o 8 16 0 33.59 -17.49 46.64 o 9 16 0 96.24 105.62 36.38 o 10 16 0 0.26 0.47 34.14 o 11 16 0 31.51 78.65 37.67 o 12 16 0 22.40 29.23 43.97 o 1 17 0 96.03 95.89 16.59 o 2 17 0 146.77 150.86 29.21 o 3 17 0 31.77 16.53 19.53 o 4 17 0 9.19 19.51 19.34 o 5 17 0 223.53 271.55 43.98 o 6 17 0 17.38 46.89 26.56 o 7 17 0 195.40 197.55 39.84 o 8 17 0 40.40 -10.93 25.24 o 9 17 0 62.81 56.94 35.20 o 10 17 0 0.21 29.23 68.29 o 11 17 0 82.56 177.72 43.56 o 0 18 0 292.32 248.91 35.79 o 1 18 0 92.65 102.80 18.39 o 2 18 0 271.38 319.55 31.85 o 3 18 0 26.54 40.15 18.18 o 4 18 0 119.61 124.81 22.24 o 5 18 0 121.87 105.58 34.26 o 6 18 0 298.24 261.71 55.80 o 7 18 0 294.23 350.49 49.45 o 8 18 0 7.63 10.68 30.22 o 9 18 0 126.07 133.16 40.18 o 10 18 0 1.96 0.28 34.44 o 11 18 0 50.17 27.15 107.43 o 1 19 0 839.88 766.44 46.12 o 2 19 0 337.16 339.70 32.04 o 3 19 0 49.59 96.30 20.58 o 4 19 0 69.38 76.84 41.22 o 5 19 0 39.07 96.93 33.00 o 6 19 0 70.41 75.66 31.98 o 7 19 0 0.00 -28.56 28.56 o 8 19 0 0.00 -34.98 34.98 o 9 19 0 86.37 179.82 44.65 o 10 19 0 2.00 18.09 64.12 o 11 19 0 0.55 -3.03 42.54 o 0 20 0 449.97 439.95 50.63 o 1 20 0 2.82 40.31 19.40 o 2 20 0 436.87 435.64 35.60 o 3 20 0 41.28 37.18 23.27 o 4 20 0 349.76 343.37 40.81 o 5 20 0 776.69 659.37 68.77 o 6 20 0 268.28 397.30 70.79 o 7 20 0 43.61 117.00 37.10 o 8 20 0 137.19 208.81 46.48 o 9 20 0 8.86 15.29 38.57 o 10 20 0 79.03 131.39 45.57 o 1 21 0 465.51 409.15 36.25 o 2 21 0 4.19 22.18 17.30 o 3 21 0 602.23 530.05 48.58 o 4 21 0 2.13 16.34 25.57 o 5 21 0 50.69 88.30 35.78 o 6 21 0 4.27 35.17 32.81 o 7 21 0 124.78 215.06 117.00 o 8 21 0 28.23 16.03 44.97 o 9 21 0 11.21 65.45 40.85 o 10 21 0 14.75 35.07 53.30 o 0 22 0 1203.08 1051.55 142.82 o 1 22 0 11.00 25.37 20.31 o 2 22 0 10.54 45.23 24.39 o 3 22 0 463.63 420.31 43.71 o 4 22 0 52.75 62.44 28.49 o 5 22 0 73.60 147.69 33.18 o 6 22 0 31.54 68.99 37.04 o 7 22 0 23.62 45.87 37.41 o 8 22 0 2.16 57.34 57.46 o 9 22 0 107.94 153.99 52.05 o 1 23 0 1.17 6.70 26.91 o 2 23 0 102.59 102.33 29.61 o 3 23 0 124.74 209.35 43.06 o 4 23 0 0.25 72.99 27.58 o 5 23 0 293.72 317.97 45.00 o 6 23 0 62.74 108.65 41.73 o 7 23 0 0.09 19.61 47.47 o 8 23 0 28.44 115.48 43.87 o 9 23 0 11.76 -8.87 47.10 o 0 24 0 94.48 105.53 29.80 o 1 24 0 136.36 177.90 32.21 o 2 24 0 99.92 206.03 33.59 o 3 24 0 27.91 73.91 28.30 o 4 24 0 12.47 63.13 30.14 o 5 24 0 9.71 42.54 32.76 o 6 24 0 0.04 29.17 29.65 o 7 24 0 26.12 78.57 42.97 o 8 24 0 28.92 75.63 44.32 o 1 25 0 44.79 72.25 32.29 o 2 25 0 1.04 4.89 35.36 o 3 25 0 5.97 23.26 34.95 o 4 25 0 32.58 56.61 38.07 o 5 25 0 23.86 75.86 36.33 o 6 25 0 0.22 30.48 33.60 o 7 25 0 13.67 -23.45 36.28 o 0 26 0 0.55 57.46 54.96 o 1 26 0 110.38 108.57 41.02 o 2 26 0 0.27 28.69 29.16 o 3 26 0 76.66 108.62 41.89 o 4 26 0 0.03 66.04 36.84 o 5 26 0 26.32 44.81 32.89 o 6 26 0 10.61 48.32 44.36 o 7 26 0 0.00 15.57 44.85 o 1 27 0 36.53 81.90 40.05 o 2 27 0 135.42 157.04 67.45 o 3 27 0 45.74 114.11 34.49 o 4 27 0 20.97 60.86 39.14 o 5 27 0 0.94 73.78 40.76 o 6 27 0 92.24 46.51 46.55 o 0 28 0 13.99 5.00 70.79 o 1 28 0 1.06 37.20 45.24 o 2 28 0 0.84 18.04 45.02 o 3 28 0 18.35 52.88 29.18 o 4 28 0 43.00 48.37 39.43 o 1 29 0 1.02 -25.71 49.37 o 2 29 0 137.03 151.62 58.07 o 3 29 0 72.79 54.45 56.44 o -14 1 1 139.70 148.78 47.27 o -13 1 1 472.67 446.83 55.86 o -12 1 1 20.77 -16.66 30.81 o -11 1 1 236.34 245.87 43.72 o -10 1 1 870.41 865.39 66.82 o -9 1 1 301.72 317.57 37.36 o -8 1 1 266.80 308.38 30.68 o -7 1 1 322.71 332.63 26.07 o -6 1 1 836.70 721.33 32.75 o -5 1 1 5719.35 5916.19 171.23 o -4 1 1 631.32 619.57 34.14 o -3 1 1 717.73 648.38 25.27 o -2 1 1 5666.58 5747.89 158.39 o -1 1 1 8323.13 8889.27 306.35 o 0 1 1 1272.26 1547.99 44.17 o 1 1 1 228.73 286.46 16.59 o 2 1 1 19794.88 20673.99 549.25 o 3 1 1 24345.07 25673.90 683.01 o 4 1 1 523.07 540.30 24.73 o 5 1 1 155.33 130.59 13.20 o 6 1 1 470.41 447.06 25.19 o 7 1 1 336.68 366.39 24.08 o 8 1 1 200.21 190.39 20.19 o 9 1 1 13.60 29.54 15.90 o 10 1 1 1.75 22.05 17.90 o 11 1 1 19.33 54.91 28.84 o 12 1 1 30.34 75.08 39.14 o 13 1 1 216.32 173.22 57.46 o 14 1 1 0.06 -32.96 47.86 o -14 2 1 27.66 -29.98 53.30 o -13 2 1 0.15 114.18 66.62 o -12 2 1 8.66 15.04 25.01 o -11 2 1 18.52 84.62 26.59 o -10 2 1 5.61 -9.88 17.55 o -9 2 1 346.00 332.79 74.53 o -8 2 1 51.20 70.28 18.57 o -7 2 1 316.29 321.71 20.77 o -6 2 1 1084.22 1136.53 44.18 o -5 2 1 2300.11 2168.09 70.49 o -4 2 1 96.31 114.26 10.35 o -3 2 1 278.11 475.47 20.42 o -2 2 1 1261.63 1003.24 32.28 o -1 2 1 11464.78 11419.31 360.65 o 0 2 1 3165.90 3150.96 102.85 o 1 2 1 10413.41 11649.81 311.11 o 2 2 1 2282.38 2362.05 70.02 o 3 2 1 5973.39 6250.01 174.58 o 4 2 1 490.59 626.81 29.57 o 5 2 1 4600.14 4285.81 128.53 o 6 2 1 267.61 271.11 19.21 o 7 2 1 190.31 196.84 18.03 o 8 2 1 1249.50 1150.36 59.51 o 9 2 1 63.38 32.54 16.37 o 10 2 1 70.81 53.69 42.29 o 11 2 1 52.29 93.26 23.75 o 12 2 1 29.46 7.49 44.97 o 13 2 1 521.90 472.20 70.23 o 14 2 1 31.79 23.04 54.62 o -14 3 1 25.95 90.95 53.85 o -13 3 1 2.85 -24.98 41.64 o -12 3 1 194.90 208.05 59.54 o -11 3 1 111.44 124.92 29.70 o -10 3 1 818.83 717.97 60.65 o -9 3 1 529.04 482.71 36.21 o -8 3 1 0.98 39.18 13.42 o -7 3 1 60.84 98.43 13.94 o -6 3 1 3048.05 2795.77 89.60 o -5 3 1 399.34 395.89 21.07 o -4 3 1 3763.78 3626.98 107.40 o -3 3 1 5547.25 5597.10 182.12 o -2 3 1 4920.18 4531.30 127.16 o -1 3 1 7027.12 7643.75 208.68 o 0 3 1 0.48 0.50 6.07 o 1 3 1 1528.55 1650.31 58.82 o 2 3 1 21353.97 22469.48 597.84 o 3 3 1 43.81 21.95 7.76 o 4 3 1 15536.66 15574.08 490.44 o 5 3 1 875.43 770.33 38.87 o 6 3 1 3036.41 3108.35 116.53 o 7 3 1 289.35 274.56 24.02 o 8 3 1 191.67 245.92 24.98 o 9 3 1 13.80 28.70 17.18 o 10 3 1 369.04 348.72 42.47 o 11 3 1 8.51 21.72 39.05 o 12 3 1 0.00 2.21 44.14 o 13 3 1 0.06 46.65 78.28 o 14 3 1 38.83 81.50 55.18 o -14 4 1 99.66 82.16 50.17 o -13 4 1 1.45 25.13 37.81 o -12 4 1 210.38 179.32 56.63 o -11 4 1 396.50 314.79 58.29 o -10 4 1 1.14 -4.11 16.61 o -9 4 1 22.68 38.07 15.76 o -8 4 1 1125.85 1097.44 87.58 o -7 4 1 0.03 17.70 8.53 o -6 4 1 2599.02 2673.30 118.16 o -5 4 1 757.91 730.87 30.99 o -4 4 1 301.11 403.16 20.40 o -3 4 1 12.25 47.97 8.60 o -2 4 1 3626.23 3497.45 100.85 o -1 4 1 7782.78 7769.89 243.90 o 0 4 1 413.22 368.39 20.15 o 1 4 1 5753.97 5939.19 191.01 o 2 4 1 7.49 40.08 10.41 o 3 4 1 9192.24 8610.63 336.61 o 4 4 1 2658.92 2637.69 96.85 o 5 4 1 2695.25 2757.97 103.27 o 6 4 1 168.11 279.85 24.48 o 7 4 1 564.68 490.41 54.74 o 8 4 1 16.75 36.37 17.14 o 9 4 1 144.30 157.31 49.68 o 10 4 1 201.59 190.34 32.28 o 11 4 1 329.64 259.13 33.85 o 12 4 1 0.38 26.05 28.80 o 13 4 1 11.65 -11.27 36.07 o 14 4 1 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