#------------------------------------------------------------------------------ #$Date: 2022-03-16 04:56:31 +0200 (Wed, 16 Mar 2022) $ #$Revision: 273718 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108941.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_2108941 _cell_angle_alpha 90.000 _cell_angle_beta 103.083 _cell_angle_gamma 90.000 _cell_length_a 25.2005 _cell_length_b 7.3428 _cell_length_c 19.8275 _exptl_crystal_F_000 1776.00 _reflns_d_resolution_high 0.7077 _cod_data_source_file aw50644Isup13.hkl _cod_data_source_block 4I _shelx_title ' M2 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 403.75 _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 10422.50 7074.52 116.11 o 4 0 0 48293.32 49810.88 455.65 o 6 0 0 51467.70 49610.99 329.15 o 8 0 0 43407.42 45016.07 429.52 o 10 0 0 94114.52 92569.04 726.81 o 12 0 0 26836.38 26447.44 214.98 o 14 0 0 30453.96 30451.88 249.43 o 16 0 0 85984.53 88040.54 647.84 o 18 0 0 116.02 98.62 31.86 o 20 0 0 17195.77 16359.33 316.01 o 22 0 0 7498.26 7964.60 224.38 o 24 0 0 248.96 285.47 59.99 o 26 0 0 8.01 47.39 43.79 o 28 0 0 1960.40 2246.59 172.54 o 30 0 0 2.73 72.97 57.62 o 32 0 0 952.56 1142.91 134.23 o 34 0 0 2845.30 2532.59 249.64 o 1 1 0 32027.09 32967.18 342.53 o 5 1 0 61980.73 64794.21 602.46 o 7 1 0 128055.42 126625.30 799.41 o 9 1 0 10147.27 9515.97 102.59 o 11 1 0 25923.95 26978.81 180.76 o 13 1 0 31462.49 30646.40 204.92 o 15 1 0 2898.79 3132.08 69.05 o 17 1 0 8877.98 8839.44 145.11 o 19 1 0 16810.28 16759.11 220.82 o 21 1 0 18.98 132.50 54.68 o 23 1 0 12043.45 11995.43 234.82 o 25 1 0 2045.76 2178.24 107.26 o 27 1 0 1080.48 1082.25 82.36 o 29 1 0 0.77 42.16 35.19 o 31 1 0 2356.23 2750.71 157.03 o 33 1 0 15.60 79.07 55.55 o 0 2 0 139955.83 142221.86 1778.17 o 2 2 0 24819.51 26913.98 451.18 o 4 2 0 20389.48 21651.04 270.20 o 6 2 0 793.85 1455.29 73.32 o 8 2 0 236.88 335.68 27.55 o 10 2 0 1591.68 1417.96 61.90 o 12 2 0 767.94 721.18 27.45 o 14 2 0 116.68 220.88 25.89 o 16 2 0 7343.05 7623.81 130.24 o 18 2 0 5363.04 5486.05 115.05 o 20 2 0 778.32 633.34 50.91 o 22 2 0 241.86 318.20 41.18 o 24 2 0 81.36 183.86 43.32 o 26 2 0 1426.97 1413.99 87.55 o 28 2 0 3612.39 3244.03 125.93 o 30 2 0 47.09 67.72 49.34 o 32 2 0 111.87 94.16 56.56 o 34 2 0 936.52 857.73 124.37 o 1 3 0 16464.94 16410.96 259.20 o 3 3 0 19737.24 21964.70 255.85 o 5 3 0 67836.61 70132.84 436.97 o 7 3 0 3916.45 4178.89 90.29 o 9 3 0 23942.34 25538.65 221.16 o 11 3 0 12065.19 11510.18 135.45 o 13 3 0 12386.59 13638.23 158.01 o 15 3 0 13912.56 14115.60 144.05 o 17 3 0 1637.55 1636.70 59.37 o 19 3 0 1640.97 1810.72 83.85 o 21 3 0 1702.27 1740.73 131.59 o 23 3 0 66.05 67.01 32.16 o 25 3 0 3801.12 3887.82 140.87 o 27 3 0 346.51 364.37 61.13 o 29 3 0 149.00 227.39 60.59 o 31 3 0 1.98 55.06 37.76 o 33 3 0 310.51 331.26 73.49 o 0 4 0 19410.18 18560.05 331.05 o 2 4 0 106334.17 106160.10 571.48 o 4 4 0 32016.52 32350.34 224.96 o 6 4 0 50297.21 51907.58 332.53 o 8 4 0 58778.77 58483.60 408.95 o 10 4 0 37713.44 37660.70 308.40 o 12 4 0 27918.07 27366.42 259.87 o 14 4 0 29528.30 29824.23 285.64 o 16 4 0 1154.30 1369.75 47.05 o 18 4 0 16601.75 16315.64 190.94 o 20 4 0 1413.39 1587.98 80.35 o 22 4 0 1251.57 1380.12 90.88 o 24 4 0 2048.86 2109.90 136.06 o 26 4 0 332.35 408.98 64.73 o 28 4 0 385.83 342.29 60.55 o 30 4 0 79.68 72.49 44.41 o 1 5 0 35595.11 34466.07 237.21 o 3 5 0 24064.75 23640.42 187.94 o 5 5 0 64963.17 64138.50 432.29 o 7 5 0 12667.55 12397.65 135.80 o 9 5 0 35380.43 34705.84 298.84 o 11 5 0 51623.31 51135.18 403.85 o 13 5 0 4736.97 4844.57 106.30 o 15 5 0 4371.95 4171.40 128.57 o 17 5 0 3378.72 3433.48 120.91 o 19 5 0 2459.06 2660.54 80.88 o 21 5 0 571.19 779.85 66.15 o 23 5 0 16.65 113.30 73.38 o 25 5 0 885.15 1006.95 101.23 o 27 5 0 114.37 133.20 56.74 o 29 5 0 622.58 799.49 214.81 o 0 6 0 212.91 229.12 31.44 o 2 6 0 13720.15 13175.42 228.92 o 4 6 0 2007.08 1661.82 71.67 o 6 6 0 4551.10 4389.78 118.42 o 8 6 0 5952.13 5762.99 145.68 o 10 6 0 995.32 889.97 86.85 o 12 6 0 6918.48 6963.38 263.74 o 14 6 0 1191.19 1069.89 131.04 o 16 6 0 1398.76 1497.84 162.56 o 18 6 0 1896.55 1721.77 184.12 o 20 6 0 513.69 611.57 58.00 o 22 6 0 319.38 393.12 66.35 o 24 6 0 38.24 145.97 54.74 o 26 6 0 1154.23 972.02 117.77 o 28 6 0 75.75 114.45 68.01 o 1 7 0 476.46 495.17 80.45 o 3 7 0 3683.49 3795.19 154.26 o 5 7 0 338.64 413.03 71.33 o 7 7 0 8601.62 8429.71 272.03 o 9 7 0 2944.31 3105.16 175.83 o 11 7 0 56.67 116.11 56.40 o 13 7 0 2714.74 2768.43 187.44 o 15 7 0 3.95 59.71 58.06 o 17 7 0 2249.63 2887.86 255.45 o 19 7 0 401.56 359.95 107.82 o 23 7 0 3069.15 3189.75 155.92 o 25 7 0 2.52 -3.32 46.44 o 0 8 0 25772.23 26091.95 474.40 o 2 8 0 3327.76 3363.65 99.63 o 4 8 0 20748.39 19661.02 441.22 o 6 8 0 10977.51 10760.23 328.43 o 8 8 0 591.97 671.79 104.50 o 10 8 0 14342.34 14154.01 424.64 o 12 8 0 3007.04 3013.93 204.02 o 14 8 0 4459.26 4750.63 267.06 o 16 8 0 9160.13 9342.01 389.80 o 18 8 0 242.27 155.92 91.23 o 20 8 0 3556.66 4224.81 291.94 o 1 9 0 7432.21 7522.32 175.51 o 3 9 0 14874.90 14151.79 248.79 o 5 9 0 2046.65 1879.35 172.51 o 7 9 0 19354.12 19393.96 507.57 o 9 9 0 8212.27 7620.24 318.48 o 11 9 0 62.58 89.57 74.64 o 13 9 0 6572.74 6447.52 326.77 o 15 9 0 1488.01 1743.33 215.64 o 17 9 0 3601.04 3689.03 277.01 o 0 10 0 18252.42 17491.39 447.86 o 2 10 0 239.11 358.08 66.35 o 4 10 0 2267.91 2348.51 174.17 o 6 10 0 2625.31 2717.01 200.71 o 8 10 0 8.67 69.67 77.96 o -33 1 1 5265.06 5188.40 203.50 o -31 1 1 3438.54 3488.20 175.20 o -29 1 1 5215.59 4829.83 149.56 o -27 1 1 3576.83 3487.86 120.34 o -25 1 1 537.00 672.73 53.47 o -23 1 1 6336.56 6051.25 121.86 o -21 1 1 3655.96 3559.08 103.20 o -19 1 1 3477.86 3232.78 92.40 o -17 1 1 1561.45 1505.50 66.08 o -15 1 1 392.80 544.68 48.45 o -13 1 1 672.24 833.66 30.61 o -11 1 1 609.45 712.29 30.29 o -9 1 1 1085.15 1117.87 33.11 o -7 1 1 45481.45 48294.99 345.01 o -5 1 1 30640.62 32370.27 404.73 o 1 1 1 11223.83 11319.30 116.29 o 3 1 1 82383.72 80389.80 1341.09 o 5 1 1 18444.28 18329.90 156.49 o 7 1 1 42489.02 41885.92 245.84 o 9 1 1 100612.94 98692.51 595.02 o 11 1 1 33165.75 32683.98 291.30 o 13 1 1 30897.93 29351.67 222.63 o 15 1 1 18490.30 17093.34 181.31 o 17 1 1 15275.92 14355.59 237.74 o 19 1 1 12798.61 12503.06 188.46 o 21 1 1 12706.05 11959.30 167.25 o 23 1 1 10493.57 10155.46 162.35 o 25 1 1 11778.28 11519.67 209.46 o 27 1 1 2361.03 2365.37 113.97 o 29 1 1 2291.44 2487.62 127.78 o 31 1 1 2097.19 1998.97 144.11 o 33 1 1 364.43 409.48 80.08 o -34 2 1 6606.40 6483.55 231.52 o -32 2 1 4558.98 4502.31 282.00 o -30 2 1 8132.24 8180.88 229.36 o -28 2 1 10249.91 9973.32 213.32 o -26 2 1 9168.16 8320.04 211.33 o -24 2 1 4995.39 4847.64 153.12 o -22 2 1 12016.70 11422.69 224.88 o -20 2 1 4324.37 4275.82 108.16 o -18 2 1 2517.89 2409.49 76.34 o -16 2 1 10064.44 10274.24 112.47 o -14 2 1 2898.31 3404.12 89.31 o -12 2 1 31059.94 34449.24 210.79 o -10 2 1 24236.05 26637.76 212.39 o -8 2 1 1385.43 1125.07 42.05 o -6 2 1 727.93 869.84 37.96 o -4 2 1 12568.55 12516.27 183.60 o -2 2 1 154724.50 150361.30 1877.69 o 0 2 1 16127.04 15190.05 213.46 o 2 2 1 101980.64 102255.92 754.86 o 4 2 1 125537.40 123733.46 1040.54 o 6 2 1 93153.93 91590.70 508.61 o 8 2 1 48203.49 46286.88 317.69 o 10 2 1 85956.94 85270.74 776.86 o 12 2 1 86180.01 84413.47 684.20 o 14 2 1 40375.29 38959.94 278.93 o 16 2 1 33699.89 32393.33 282.05 o 18 2 1 51182.55 49378.21 436.15 o 20 2 1 21643.41 20925.18 259.76 o 22 2 1 29923.19 29249.30 335.66 o 24 2 1 12198.69 11622.26 289.05 o 26 2 1 12551.92 12335.67 216.73 o 28 2 1 5858.78 5919.42 192.32 o 30 2 1 905.35 853.44 145.97 o 32 2 1 4412.21 4417.12 187.29 o -33 3 1 5346.84 5612.71 174.66 o -31 3 1 5454.42 5155.98 158.41 o -29 3 1 7870.27 7724.61 259.63 o -27 3 1 7867.89 7488.07 207.33 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633.64 117.77 o -16 6 1 12.26 172.51 71.33 o -14 6 1 1133.96 1130.82 104.40 o -12 6 1 420.74 370.67 62.95 o -10 6 1 92.17 128.86 40.12 o -8 6 1 9606.26 9411.30 184.72 o -6 6 1 1958.75 1854.82 144.31 o -4 6 1 7764.29 7512.96 218.95 o -2 6 1 15665.74 14942.33 167.29 o 0 6 1 16371.88 15980.62 498.45 o 2 6 1 28427.86 27528.01 311.34 o 4 6 1 18298.23 18436.48 253.25 o 6 6 1 11958.79 11799.40 234.23 o 8 6 1 34317.02 32843.22 512.55 o 10 6 1 2660.05 2650.66 159.24 o 12 6 1 25411.17 24021.85 540.75 o 14 6 1 23828.62 24073.27 572.26 o 16 6 1 23343.06 23432.99 578.90 o 18 6 1 18793.11 18465.07 520.84 o 22 6 1 8767.92 8665.25 235.54 o 24 6 1 6033.53 6517.18 228.91 o 26 6 1 2612.12 2416.78 157.58 o -25 7 1 3413.25 3664.15 187.44 o -23 7 1 4067.66 4060.59 177.48 o -21 7 1 204.80 195.89 44.65 o -19 7 1 1248.90 1479.59 185.78 o -17 7 1 1232.99 1254.01 157.58 o -15 7 1 37.75 54.74 59.71 o -13 7 1 705.72 845.96 126.06 o -11 7 1 101.14 68.01 49.76 o -9 7 1 405.29 567.81 111.96 o -7 7 1 1866.14 1817.80 332.58 o -5 7 1 6301.37 6531.48 250.47 o -3 7 1 7430.32 7343.60 122.12 o -1 7 1 20762.12 19677.13 203.82 o 1 7 1 7441.00 7008.71 112.53 o 3 7 1 7712.93 8394.87 245.49 o 5 7 1 16006.36 16360.13 386.49 o 7 7 1 20261.32 20654.61 469.42 o 9 7 1 13317.55 13455.68 383.17 o 11 7 1 15870.69 15474.37 431.27 o 13 7 1 13344.78 14593.58 442.88 o 15 7 1 19442.10 19954.62 545.72 o 17 7 1 6117.32 6583.53 316.82 o 19 7 1 10601.24 11612.83 437.91 o 25 7 1 747.99 763.02 102.84 o -20 8 1 1094.92 1477.94 205.68 o -18 8 1 834.72 1036.71 172.51 o -16 8 1 870.39 714.92 137.68 o -14 8 1 918.73 840.98 134.36 o -12 8 1 25.79 43.13 58.06 o -10 8 1 44.17 121.09 66.35 o -8 8 1 687.41 628.66 99.52 o -6 8 1 1.90 13.27 43.13 o -4 8 1 396.20 478.61 46.56 o -2 8 1 1279.28 1299.68 67.25 o 0 8 1 4079.30 3907.45 109.10 o 2 8 1 5188.65 5179.08 119.93 o 4 8 1 2421.58 2748.53 157.58 o 6 8 1 678.14 796.19 112.79 o 8 8 1 3930.71 3922.92 210.66 o 10 8 1 5579.36 5420.76 260.42 o 12 8 1 6056.86 6080.93 293.60 o 14 8 1 241.70 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36438.22 669.30 o -26 0 2 22419.28 22194.27 431.74 o -24 0 2 37143.79 35600.18 552.80 o -22 0 2 2378.92 2183.93 294.43 o -20 0 2 22478.97 21895.51 296.30 o -18 0 2 122576.34 119125.77 966.55 o -16 0 2 26307.89 27656.89 316.34 o -14 0 2 52330.04 52041.60 690.92 o -12 0 2 51320.45 53152.61 467.02 o -10 0 2 30117.59 32290.64 408.05 o -8 0 2 28224.48 27665.53 326.39 o -6 0 2 14471.99 15487.64 291.94 o 2 0 2 3320.24 4425.51 102.84 o 4 0 2 789.27 815.78 53.08 o 6 0 2 5180.63 4896.73 97.38 o 8 0 2 28827.04 29915.69 916.45 o 10 0 2 51271.97 51466.56 385.16 o 12 0 2 8683.29 8476.96 120.77 o 14 0 2 41493.87 42521.06 361.35 o 16 0 2 74929.64 74907.12 833.97 o 18 0 2 5387.09 5894.75 326.77 o 20 0 2 85295.16 84880.97 1469.64 o 22 0 2 16547.41 16916.32 680.08 o 24 0 2 11945.33 12258.83 303.29 o 26 0 2 21364.44 21663.80 435.21 o 28 0 2 6746.42 6440.13 241.12 o 30 0 2 23198.44 23680.92 498.02 o 32 0 2 6643.05 6328.96 262.59 o 34 0 2 5537.42 5880.00 268.89 o -35 1 2 3774.11 3755.40 200.32 o -33 1 2 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