#------------------------------------------------------------------------------ #$Date: 2018-01-26 10:11:54 +0200 (Fri, 26 Jan 2018) $ #$Revision: 205703 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/09/2020977.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_2020977 _cell_angle_alpha 90.000 _cell_angle_beta 102.037 _cell_angle_gamma 90.000 _cell_length_a 23.5300 _cell_length_b 8.7478 _cell_length_c 14.2006 _exptl_crystal_F_000 1312.00 _reflns_d_resolution_high 0.8120 _cod_data_source_file eg3230Vsup6.hkl _cod_data_source_block V _shelx_title ' mh50_11 R = New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 400.69 _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 6 0 0 14777.93 17795.26 223.83 o 8 0 0 2180.61 2160.00 105.38 o 10 0 0 936.51 1078.43 87.32 o 12 0 0 1014.30 1125.76 86.99 o 14 0 0 3839.65 3958.30 93.46 o 16 0 0 138.50 177.03 64.42 o 18 0 0 401.58 435.11 100.84 o 20 0 0 4815.50 4719.75 143.52 o 22 0 0 757.66 826.89 110.28 o 24 0 0 2.49 25.90 99.70 o 26 0 0 666.22 630.43 117.61 o 28 0 0 334.31 295.01 118.92 o 3 1 0 1159.77 1325.42 116.09 o 5 1 0 34006.36 33614.50 293.83 o 7 1 0 34352.08 35981.52 212.48 o 9 1 0 5754.57 6355.46 99.05 o 11 1 0 7144.54 7252.64 102.72 o 13 1 0 12888.77 13238.84 120.61 o 15 1 0 70.65 98.61 56.43 o 17 1 0 7.94 26.34 55.41 o 19 1 0 222.42 249.71 60.25 o 21 1 0 509.82 542.22 73.51 o 23 1 0 679.28 663.41 62.00 o 25 1 0 840.44 808.57 85.92 o 27 1 0 2.41 33.94 79.90 o 0 2 0 18919.31 18109.12 211.48 o 2 2 0 988.39 864.46 87.41 o 4 2 0 25126.23 24849.32 145.16 o 6 2 0 13767.54 13867.04 125.63 o 8 2 0 235.17 373.38 75.31 o 10 2 0 219.32 321.47 90.66 o 12 2 0 4060.84 4290.94 80.29 o 14 2 0 12.62 205.31 61.13 o 16 2 0 297.48 371.81 59.46 o 18 2 0 51.57 48.82 58.90 o 20 2 0 1089.37 1044.74 68.62 o 22 2 0 17.57 90.65 66.35 o 24 2 0 374.50 360.80 66.23 o 26 2 0 139.57 128.12 54.24 o 1 3 0 662.24 620.34 65.00 o 3 3 0 226.53 111.68 54.27 o 5 3 0 6975.90 6796.33 79.74 o 7 3 0 1171.23 960.25 70.62 o 9 3 0 92.19 98.26 63.43 o 11 3 0 2605.66 2604.93 66.35 o 13 3 0 262.86 296.41 52.21 o 15 3 0 173.49 302.44 46.28 o 17 3 0 10.22 -12.08 48.25 o 19 3 0 318.70 329.51 55.71 o 21 3 0 67.08 127.67 51.61 o 23 3 0 130.17 119.57 53.82 o 25 3 0 0.01 26.32 54.99 o 27 3 0 136.06 144.63 66.15 o 0 4 0 2.26 139.22 74.28 o 2 4 0 1307.09 1468.56 62.60 o 4 4 0 70.67 81.90 53.20 o 6 4 0 1958.56 1934.06 60.00 o 8 4 0 11819.51 12467.97 104.65 o 10 4 0 753.39 740.19 59.31 o 12 4 0 109.85 176.01 60.78 o 14 4 0 212.17 231.35 54.22 o 16 4 0 544.87 508.34 51.44 o 18 4 0 716.18 712.77 51.99 o 20 4 0 969.42 934.43 53.13 o 22 4 0 80.27 105.32 51.25 o 24 4 0 244.80 310.12 56.98 o 26 4 0 657.37 662.29 56.50 o 1 5 0 246.81 348.43 53.05 o 3 5 0 6973.32 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94.99 47.64 o 4 8 0 40.88 87.70 51.35 o 6 8 0 268.76 261.18 48.94 o 8 8 0 6.51 45.59 50.20 o 10 8 0 159.28 164.17 60.24 o 12 8 0 272.94 362.13 62.37 o 14 8 0 66.87 132.35 64.18 o 16 8 0 124.99 312.10 70.86 o 18 8 0 46.16 89.88 68.15 o 1 9 0 809.61 807.00 53.41 o 3 9 0 1830.71 1788.21 58.86 o 5 9 0 403.19 401.82 54.80 o 7 9 0 12.20 63.37 51.29 o 9 9 0 79.49 111.87 50.16 o 11 9 0 11.66 51.33 74.38 o 13 9 0 192.46 280.61 68.14 o 15 9 0 2.90 91.54 64.20 o 0 10 0 0.31 -3.24 79.70 o 2 10 0 146.53 152.82 53.43 o 4 10 0 108.15 156.70 55.61 o 6 10 0 130.87 192.00 49.78 o 8 10 0 186.73 172.45 53.12 o 10 10 0 229.21 214.77 112.40 o -27 1 1 772.17 820.04 101.83 o -25 1 1 544.35 460.26 81.42 o -23 1 1 39.87 114.23 61.29 o -21 1 1 557.15 520.58 61.51 o -19 1 1 174.57 188.60 56.78 o -17 1 1 1462.10 1409.93 63.30 o -15 1 1 822.26 733.98 61.59 o -13 1 1 6.42 175.56 76.70 o -11 1 1 2667.20 2854.23 81.73 o -9 1 1 1782.80 1854.28 79.45 o -7 1 1 493.41 480.61 108.15 o -5 1 1 310.81 456.46 128.74 o -3 1 1 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1244.35 61.26 o 12 2 1 32.95 48.67 51.22 o 14 2 1 3601.24 3573.91 61.17 o 16 2 1 3092.33 2964.25 74.99 o 18 2 1 1323.72 1303.90 80.53 o 20 2 1 324.52 391.04 62.47 o 22 2 1 743.46 780.25 56.18 o 24 2 1 661.90 640.21 57.98 o 26 2 1 379.62 394.32 54.59 o -27 3 1 106.53 174.88 55.71 o -25 3 1 75.99 95.43 50.54 o -23 3 1 6.08 49.28 54.50 o -21 3 1 2.16 0.07 47.51 o -19 3 1 574.12 557.59 48.63 o -17 3 1 3195.45 3085.43 56.75 o -15 3 1 65.83 141.32 45.78 o -13 3 1 652.81 667.68 50.43 o -11 3 1 7529.36 7445.19 87.69 o -9 3 1 1753.77 1920.40 70.78 o -7 3 1 13538.44 13220.34 121.43 o -5 3 1 5.91 -12.88 53.95 o -3 3 1 2712.94 2854.61 71.29 o -1 3 1 418.49 353.10 57.85 o 1 3 1 1566.53 1461.04 63.88 o 3 3 1 16369.23 16870.80 109.77 o 5 3 1 2197.69 2363.56 62.86 o 7 3 1 7648.67 8066.16 95.45 o 9 3 1 6051.19 5703.39 83.36 o 11 3 1 0.71 37.24 53.36 o 13 3 1 4959.95 4694.55 71.33 o 15 3 1 1909.37 1756.10 59.90 o 17 3 1 2633.80 2490.30 61.51 o 19 3 1 2200.34 2165.53 60.35 o 21 3 1 52.29 62.13 50.84 o 23 3 1 338.14 373.61 59.38 o 25 3 1 340.51 393.28 55.63 o -26 4 1 44.45 86.08 52.57 o -24 4 1 332.22 387.99 53.01 o -22 4 1 352.13 293.13 52.82 o -20 4 1 0.47 76.26 48.29 o -18 4 1 343.44 305.28 50.67 o -16 4 1 14.88 70.99 56.69 o -14 4 1 109.53 124.19 55.64 o -12 4 1 844.88 887.11 57.55 o -10 4 1 288.37 386.50 55.81 o -8 4 1 1079.74 1039.15 58.77 o -6 4 1 369.30 314.20 54.92 o -4 4 1 7868.73 7413.22 80.79 o -2 4 1 19.14 56.96 56.23 o 0 4 1 2601.08 2553.71 66.86 o 2 4 1 1836.48 1640.43 61.13 o 4 4 1 0.79 33.35 54.37 o 6 4 1 3554.57 3351.12 63.80 o 8 4 1 6607.77 6974.38 76.55 o 10 4 1 110.57 60.91 52.72 o 12 4 1 140.53 100.76 56.99 o 14 4 1 153.84 244.84 54.86 o 16 4 1 1597.27 1696.95 90.25 o 18 4 1 337.00 295.40 52.31 o 20 4 1 289.74 393.91 51.09 o 22 4 1 199.89 248.22 49.65 o 24 4 1 99.67 162.59 53.14 o -25 5 1 74.49 139.83 56.46 o -23 5 1 11.65 67.54 52.54 o -21 5 1 503.88 472.99 52.67 o -19 5 1 479.02 506.17 49.85 o -17 5 1 1767.65 1666.67 65.07 o -15 5 1 35.89 91.99 56.93 o -13 5 1 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6.30 -22.58 52.47 o 8 10 1 6.21 24.35 52.65 o -28 0 2 447.74 512.81 135.70 o -26 0 2 43.81 48.87 122.01 o -24 0 2 739.29 697.06 128.86 o -22 0 2 398.55 317.17 114.85 o -20 0 2 1167.42 1219.64 128.53 o -18 0 2 2.52 19.55 107.84 o -16 0 2 11280.93 11249.01 190.59 o -14 0 2 8607.85 8196.38 132.18 o -12 0 2 1725.22 1952.81 120.55 o -10 0 2 3227.12 3356.65 111.70 o -8 0 2 27967.97 29483.00 549.06 o -6 0 2 9422.75 9291.47 194.57 o -4 0 2 50.71 86.50 210.47 o 2 0 2 27102.46 29070.04 296.75 o 4 0 2 6793.38 7689.51 172.32 o 6 0 2 8391.99 8901.09 149.10 o 8 0 2 903.33 1034.20 81.12 o 10 0 2 22.24 23.37 69.79 o 12 0 2 24331.04 23713.29 181.80 o 14 0 2 0.87 3.02 68.00 o 16 0 2 1243.92 1247.49 92.45 o 18 0 2 2609.97 2441.38 90.64 o 20 0 2 8791.16 8625.97 164.37 o 22 0 2 2.90 150.03 105.72 o 24 0 2 197.87 301.37 112.08 o 26 0 2 73.79 149.54 110.12 o -27 1 2 11.97 64.01 144.82 o -25 1 2 0.07 -42.23 78.57 o -23 1 2 107.36 109.70 58.10 o -21 1 2 960.74 904.01 67.24 o -19 1 2 32.85 89.37 59.18 o -17 1 2 991.36 968.76 75.37 o -15 1 2 11275.57 11093.28 199.54 o -13 1 2 4.51 21.96 63.51 o -11 1 2 11105.46 10862.92 204.19 o -9 1 2 13.21 20.00 68.00 o -7 1 2 9219.11 9195.79 172.75 o -5 1 2 16560.23 17189.96 211.25 o -3 1 2 451.62 642.38 116.32 o -1 1 2 49189.69 48485.83 398.38 o 1 1 2 2193.69 1800.63 101.18 o 3 1 2 520.04 390.12 89.73 o 5 1 2 20467.53 20744.08 148.71 o 7 1 2 16349.32 16722.56 120.15 o 9 1 2 7684.52 7873.06 101.14 o 11 1 2 9255.85 9463.28 100.88 o 13 1 2 3260.24 3038.78 73.10 o 15 1 2 43.40 112.65 58.46 o 17 1 2 1209.94 1185.88 66.97 o 19 1 2 232.97 223.73 60.91 o 21 1 2 1354.26 1349.96 68.59 o 23 1 2 5.51 109.54 63.01 o 25 1 2 723.09 726.85 81.67 o 27 1 2 1083.66 1114.04 73.64 o -28 2 2 7.97 120.56 87.13 o -26 2 2 105.96 151.88 103.26 o -24 2 2 70.26 152.10 63.76 o -22 2 2 208.17 275.80 57.55 o -20 2 2 301.24 239.39 62.93 o -18 2 2 362.53 373.54 61.05 o -16 2 2 25.37 116.78 92.26 o -14 2 2 100.00 258.00 87.65 o -12 2 2 3057.26 3237.14 85.89 o -10 2 2 1564.89 1610.26 85.12 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