#------------------------------------------------------------------------------ #$Date: 2021-09-23 04:37:01 +0300 (Thu, 23 Sep 2021) $ #$Revision: 269252 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108889.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_2108889 _cell_angle_alpha 90.000 _cell_angle_beta 94.292 _cell_angle_gamma 90.000 _cell_length_a 15.1553 _cell_length_b 15.2135 _cell_length_c 15.1959 _exptl_crystal_F_000 1824.00 _reflns_d_resolution_high 0.7885 _cod_data_source_file lo50942sup3.hkl _cod_data_source_block 2 _shelx_title ' 11_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 336.85 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 1599.28 2039.03 26.11 o 4 0 0 10.79 27.98 12.85 o 6 0 0 20961.26 21246.87 127.86 o 8 0 0 9542.90 9901.74 101.44 o 10 0 0 10.64 5.33 47.93 o 12 0 0 6121.62 6143.23 96.60 o 14 0 0 3725.40 3777.52 118.70 o 16 0 0 1096.99 941.24 120.00 o 18 0 0 0.41 -89.20 135.79 o 2 1 0 664.90 728.75 12.41 o 3 1 0 3838.49 3765.13 27.17 o 4 1 0 5002.32 5056.68 35.34 o 5 1 0 8404.25 8558.71 48.90 o 6 1 0 1693.51 1576.26 22.86 o 7 1 0 7275.44 7119.71 50.36 o 8 1 0 26.82 22.28 16.88 o 9 1 0 6324.63 6256.22 66.08 o 10 1 0 370.07 381.27 36.04 o 11 1 0 68.90 82.40 24.29 o 12 1 0 695.81 732.70 45.35 o 13 1 0 168.13 188.11 30.12 o 14 1 0 254.02 298.37 38.82 o 15 1 0 5859.09 5976.29 89.33 o 16 1 0 90.06 14.10 62.12 o 17 1 0 113.07 103.08 68.80 o 18 1 0 163.86 120.10 65.02 o 19 1 0 83.05 166.73 90.79 o 0 2 0 25148.62 25042.48 91.92 o 1 2 0 1397.70 1315.77 14.18 o 2 2 0 8160.45 8018.85 37.75 o 3 2 0 6271.05 6067.40 36.00 o 4 2 0 20199.70 20404.84 77.67 o 5 2 0 11598.59 11946.94 64.40 o 6 2 0 3900.25 3945.36 40.66 o 7 2 0 3182.95 3189.18 38.19 o 8 2 0 5555.94 5786.46 61.22 o 9 2 0 6372.94 6406.08 63.24 o 10 2 0 223.71 216.07 21.73 o 11 2 0 2854.78 2718.72 58.82 o 12 2 0 96.32 135.06 31.39 o 13 2 0 15.93 -2.27 30.50 o 14 2 0 1024.09 957.73 44.97 o 15 2 0 2155.80 2193.57 67.91 o 16 2 0 1045.18 1119.47 84.15 o 17 2 0 230.10 342.05 62.63 o 18 2 0 385.46 386.93 92.48 o 19 2 0 193.91 294.97 90.12 o 1 3 0 12811.58 12322.52 50.07 o 2 3 0 1050.30 1120.45 20.68 o 3 3 0 9060.35 8952.95 48.32 o 4 3 0 1046.24 1067.42 22.17 o 5 3 0 3991.63 3881.76 35.93 o 6 3 0 9240.35 9323.46 60.38 o 7 3 0 544.75 607.59 23.05 o 8 3 0 3746.39 3985.18 57.70 o 9 3 0 414.24 491.53 29.85 o 10 3 0 13599.16 13923.33 100.20 o 11 3 0 3453.12 3426.22 52.85 o 12 3 0 1464.61 1478.34 50.44 o 13 3 0 90.97 138.72 31.70 o 14 3 0 85.64 113.47 33.17 o 15 3 0 1609.86 1728.18 66.36 o 16 3 0 2251.31 2396.60 85.66 o 17 3 0 127.34 256.81 95.19 o 18 3 0 27.03 144.90 67.13 o 0 4 0 4686.91 4803.84 55.29 o 1 4 0 5093.76 5208.83 39.97 o 2 4 0 7559.67 7482.23 44.88 o 3 4 0 12574.03 12330.06 61.59 o 4 4 0 2692.70 2694.98 32.55 o 5 4 0 10667.29 10472.87 64.19 o 6 4 0 1870.39 1874.23 31.55 o 7 4 0 1906.86 1938.35 38.39 o 8 4 0 353.54 352.02 20.07 o 9 4 0 6265.64 6454.18 66.40 o 10 4 0 0.39 23.72 27.16 o 11 4 0 4636.94 4501.52 64.95 o 12 4 0 533.22 571.45 39.57 o 13 4 0 701.27 665.71 55.48 o 14 4 0 569.06 500.25 41.04 o 15 4 0 174.20 173.12 43.89 o 16 4 0 0.56 156.94 95.14 o 17 4 0 978.30 913.51 87.82 o 18 4 0 12.72 123.90 259.60 o 1 5 0 148.60 139.72 12.10 o 2 5 0 23378.92 23229.68 90.47 o 3 5 0 748.46 712.78 21.46 o 4 5 0 9357.06 8958.85 58.81 o 5 5 0 6169.60 6388.98 57.57 o 6 5 0 1251.78 1274.72 32.76 o 7 5 0 7172.23 7344.55 63.94 o 8 5 0 0.46 22.40 17.76 o 9 5 0 1098.83 1105.90 33.39 o 10 5 0 11344.79 11507.87 93.82 o 11 5 0 98.34 128.38 32.97 o 12 5 0 354.81 387.82 32.35 o 13 5 0 2.79 -18.48 32.71 o 14 5 0 614.30 564.43 57.75 o 15 5 0 396.25 345.36 51.97 o 16 5 0 2841.38 2886.29 111.07 o 17 5 0 27.89 110.25 58.76 o 18 5 0 181.39 186.54 75.71 o 0 6 0 4607.68 4608.65 63.61 o 1 6 0 76.78 83.82 12.24 o 2 6 0 997.23 1029.02 26.33 o 3 6 0 957.08 975.10 26.36 o 4 6 0 6447.11 6206.12 61.36 o 5 6 0 3060.19 2952.26 47.63 o 6 6 0 22556.03 22868.38 114.33 o 7 6 0 506.69 444.01 26.48 o 8 6 0 1806.61 1795.61 39.59 o 9 6 0 181.80 151.76 24.72 o 10 6 0 237.30 270.67 32.01 o 11 6 0 2248.24 2159.78 55.46 o 12 6 0 401.99 385.39 32.59 o 13 6 0 1.00 -15.46 35.53 o 14 6 0 1248.43 1272.99 62.74 o 15 6 0 1155.17 1028.78 90.51 o 16 6 0 74.93 51.26 55.55 o 17 6 0 49.64 145.50 77.94 o 18 6 0 4.71 34.82 95.27 o 1 7 0 8568.15 8027.96 84.92 o 2 7 0 1.80 17.28 15.25 o 3 7 0 50.07 55.08 17.17 o 4 7 0 1976.76 1974.42 36.64 o 5 7 0 5648.89 5444.19 54.46 o 6 7 0 9.64 9.32 35.77 o 7 7 0 36.52 7.41 18.90 o 8 7 0 290.37 270.80 25.65 o 9 7 0 1835.71 1676.14 43.01 o 10 7 0 1831.20 1807.11 50.04 o 11 7 0 33.74 50.15 28.96 o 12 7 0 26.52 56.98 46.74 o 13 7 0 1176.08 1253.16 64.18 o 14 7 0 0.01 62.66 54.73 o 15 7 0 929.04 792.09 71.12 o 16 7 0 320.80 386.17 58.45 o 17 7 0 18.54 102.12 71.48 o 0 8 0 23655.37 23249.65 160.51 o 1 8 0 398.65 394.69 21.87 o 2 8 0 3050.66 3031.87 40.17 o 3 8 0 925.88 946.15 29.74 o 4 8 0 671.09 638.47 28.63 o 5 8 0 40.30 62.68 22.26 o 6 8 0 8083.56 8011.79 72.25 o 7 8 0 457.28 448.60 24.22 o 8 8 0 2004.52 1948.02 48.71 o 9 8 0 4.43 44.94 27.28 o 10 8 0 21.94 85.24 37.26 o 11 8 0 106.22 178.92 39.20 o 12 8 0 75.07 118.65 46.01 o 13 8 0 0.50 11.07 46.58 o 14 8 0 402.36 511.13 60.97 o 15 8 0 347.84 341.56 56.35 o 16 8 0 297.72 360.01 74.94 o 17 8 0 66.67 76.92 64.93 o 1 9 0 2906.02 2778.84 45.08 o 2 9 0 3149.80 3188.42 45.43 o 3 9 0 2318.18 2198.93 44.22 o 4 9 0 1264.30 1169.55 34.84 o 5 9 0 13750.73 13756.46 95.42 o 6 9 0 3448.44 3349.48 56.29 o 7 9 0 3305.95 3278.21 55.56 o 8 9 0 474.72 443.91 37.06 o 9 9 0 33.44 212.22 40.48 o 10 9 0 549.49 517.66 40.35 o 11 9 0 91.25 75.55 40.79 o 12 9 0 294.94 310.10 52.58 o 13 9 0 255.85 313.33 90.89 o 14 9 0 249.47 243.02 53.20 o 15 9 0 1034.12 1097.06 84.93 o 16 9 0 48.78 155.11 66.65 o 0 10 0 5249.13 5281.33 99.73 o 1 10 0 102.52 100.37 24.78 o 2 10 0 686.68 655.29 30.82 o 3 10 0 1800.60 1845.15 46.56 o 4 10 0 462.05 453.18 28.48 o 5 10 0 19648.19 19670.47 120.79 o 6 10 0 8780.39 8784.80 84.91 o 7 10 0 48.88 36.26 29.52 o 8 10 0 729.89 748.88 39.62 o 9 10 0 456.30 414.50 44.92 o 10 10 0 1617.73 1596.15 65.44 o 11 10 0 3260.34 3267.64 110.94 o 12 10 0 330.38 185.56 50.84 o 13 10 0 53.41 69.04 81.21 o 14 10 0 1017.21 885.96 67.75 o 15 10 0 42.43 110.53 65.53 o 16 10 0 64.12 78.04 71.49 o 1 11 0 323.27 297.87 32.34 o 2 11 0 37.38 27.81 31.19 o 3 11 0 1.38 52.11 27.82 o 4 11 0 10527.45 10874.54 99.94 o 5 11 0 3493.68 3466.12 67.95 o 6 11 0 4575.91 4537.82 80.64 o 7 11 0 24.58 55.04 33.05 o 8 11 0 45.03 125.32 37.57 o 9 11 0 253.68 300.02 47.16 o 10 11 0 5782.52 5933.50 140.08 o 11 11 0 11.58 62.59 58.61 o 12 11 0 752.15 685.66 58.27 o 13 11 0 34.27 23.06 75.72 o 14 11 0 98.86 310.09 325.50 o 15 11 0 3.27 -35.81 67.73 o 0 12 0 33.93 133.96 61.08 o 1 12 0 2047.06 2097.10 51.64 o 2 12 0 10.08 30.25 26.29 o 3 12 0 51.79 39.88 29.57 o 4 12 0 9.92 17.30 33.44 o 5 12 0 3044.94 3062.09 63.27 o 6 12 0 594.40 546.71 44.36 o 7 12 0 351.13 333.12 42.32 o 8 12 0 540.78 517.78 52.47 o 9 12 0 2590.01 2625.91 122.79 o 10 12 0 532.13 606.53 74.42 o 11 12 0 2165.60 2159.21 122.73 o 12 12 0 70.52 186.08 67.25 o 13 12 0 479.91 546.61 71.80 o 14 12 0 192.05 278.38 83.82 o 1 13 0 611.57 615.13 44.10 o 2 13 0 987.34 915.82 46.14 o 3 13 0 1982.02 1769.66 68.26 o 4 13 0 1696.23 1617.72 78.45 o 5 13 0 145.48 227.30 52.28 o 6 13 0 1.42 86.68 67.43 o 8 13 0 434.08 549.47 65.53 o 9 13 0 351.67 335.76 55.44 o 10 13 0 2084.06 1990.09 96.83 o 11 13 0 10.87 71.23 71.62 o 12 13 0 119.74 169.49 70.72 o 13 13 0 1.57 -19.30 64.09 o 14 13 0 75.82 289.51 90.97 o 0 14 0 2681.46 2442.93 155.76 o 1 14 0 272.11 251.74 46.39 o 2 14 0 1056.73 1116.41 64.86 o 3 14 0 13.67 33.49 46.02 o 4 14 0 707.15 636.87 58.44 o 5 14 0 803.49 806.88 66.18 o 6 14 0 1461.70 1362.08 85.34 o 7 14 0 38.64 84.93 61.49 o 8 14 0 114.40 260.47 82.95 o 9 14 0 64.94 71.07 68.96 o 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275.11 360.04 59.51 o -17 2 1 152.93 115.56 59.38 o -16 2 1 639.25 657.96 55.17 o -15 2 1 1254.31 1320.57 57.86 o -14 2 1 93.38 156.51 40.55 o -13 2 1 604.84 615.03 51.62 o -12 2 1 5767.22 5662.32 82.16 o -11 2 1 514.78 494.95 27.05 o -10 2 1 1359.65 1417.82 54.19 o -9 2 1 155.43 156.16 20.72 o -8 2 1 5286.58 5342.35 54.54 o -7 2 1 4215.88 4128.16 42.95 o -6 2 1 21167.87 21972.26 97.29 o -5 2 1 1506.80 1604.19 24.98 o -4 2 1 20.52 20.92 8.90 o -3 2 1 2555.84 2565.54 24.09 o -2 2 1 12898.53 13120.42 51.44 o -1 2 1 20300.66 19823.54 57.69 o 0 2 1 10642.84 10525.97 39.56 o 1 2 1 430.90 518.82 12.67 o 2 2 1 1268.24 1274.53 16.30 o 3 2 1 1661.33 1668.49 20.50 o 4 2 1 20769.40 20669.06 77.15 o 5 2 1 2572.26 2521.39 27.95 o 6 2 1 2661.93 2737.36 34.82 o 7 2 1 1458.34 1496.24 32.14 o 8 2 1 8529.89 8496.34 66.49 o 9 2 1 164.20 224.90 26.93 o 10 2 1 2795.33 2721.05 44.37 o 11 2 1 95.99 136.88 24.94 o 12 2 1 192.54 234.25 32.35 o 13 2 1 675.11 770.30 46.84 o 14 2 1 1.26 -15.59 42.74 o 15 2 1 792.64 738.89 85.20 o 16 2 1 66.35 14.42 47.81 o 17 2 1 5.69 -0.55 54.26 o 18 2 1 1083.07 1202.36 111.84 o -18 3 1 50.82 156.49 71.87 o -17 3 1 2306.30 2592.28 106.37 o -16 3 1 695.80 655.67 64.57 o -15 3 1 531.63 586.82 44.97 o -14 3 1 273.73 226.69 34.93 o -13 3 1 6138.10 6238.63 75.41 o -12 3 1 232.91 182.11 26.25 o -11 3 1 8008.83 8278.94 82.23 o -10 3 1 188.50 207.54 25.59 o -9 3 1 294.11 295.16 23.26 o -8 3 1 3128.34 3067.97 42.04 o -7 3 1 16063.98 16855.23 100.93 o -6 3 1 22963.71 23724.61 102.40 o -5 3 1 15864.45 15367.87 71.90 o -4 3 1 1591.97 1518.43 20.88 o -3 3 1 5686.26 5546.69 37.95 o -2 3 1 107.23 117.06 10.61 o -1 3 1 9432.32 9749.39 47.78 o 0 3 1 956.45 958.23 17.93 o 1 3 1 9495.04 9323.46 44.05 o 2 3 1 6139.13 6359.33 40.56 o 3 3 1 10392.43 10525.65 52.05 o 4 3 1 10486.05 10648.64 56.51 o 5 3 1 2517.92 2411.27 29.43 o 6 3 1 514.41 526.19 21.43 o 7 3 1 270.26 261.52 17.43 o 8 3 1 3299.95 3142.57 41.82 o 9 3 1 7947.11 8163.56 76.38 o 10 3 1 2640.85 2683.56 47.40 o 11 3 1 229.43 247.28 28.91 o 12 3 1 143.72 173.62 30.73 o 13 3 1 99.54 154.33 34.21 o 14 3 1 157.98 91.03 35.95 o 15 3 1 412.41 376.58 81.57 o 16 3 1 0.29 1.56 45.30 o 17 3 1 173.24 272.96 67.30 o 18 3 1 148.99 442.50 282.90 o -18 4 1 357.68 266.71 79.30 o -17 4 1 37.44 200.86 85.08 o -16 4 1 1549.78 1458.35 84.13 o -15 4 1 298.20 346.09 53.89 o -14 4 1 119.13 143.75 34.75 o -13 4 1 1080.12 1018.56 40.93 o -12 4 1 4838.87 5056.01 71.74 o -11 4 1 9.82 54.22 28.10 o -10 4 1 1257.03 1273.26 41.97 o -9 4 1 1252.80 1441.18 40.41 o -8 4 1 3895.84 4035.48 49.44 o -7 4 1 59.69 61.18 18.38 o -6 4 1 11495.85 11615.03 74.06 o -5 4 1 4088.02 4127.69 42.18 o -4 4 1 1.58 32.96 13.44 o -3 4 1 3280.58 3307.04 34.49 o -2 4 1 11518.73 11607.16 58.59 o -1 4 1 23256.06 22740.64 79.86 o 0 4 1 507.18 469.95 15.60 o 1 4 1 14908.43 14395.51 59.76 o 2 4 1 6543.78 6249.90 42.01 o 3 4 1 42.52 62.20 12.11 o 4 4 1 10600.17 10382.03 60.28 o 5 4 1 380.23 345.89 20.61 o 6 4 1 1773.67 1782.49 34.94 o 7 4 1 1905.32 2029.65 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