#------------------------------------------------------------------------------ #$Date: 2019-02-13 05:36:35 +0200 (Wed, 13 Feb 2019) $ #$Revision: 213619 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/28/2242850.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_2242850 _cell_angle_alpha 90.000 _cell_angle_beta 90.345 _cell_angle_gamma 90.000 _cell_length_a 9.0514 _cell_length_b 11.5263 _cell_length_c 10.8932 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.8180 _cod_data_source_file dx2014Isup2.hkl _cod_data_source_block I _shelx_title ' 611107_0195_o_0m_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 163.38 _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 2399.58 2292.45 134.00 o 4 0 0 454.12 390.64 28.96 o 6 0 0 4.68 -6.96 18.44 o 8 0 0 53.41 30.76 34.34 o 10 0 0 126.65 90.26 54.41 o 1 1 0 27.39 27.38 4.36 o 2 1 0 859.88 807.44 34.76 o 3 1 0 272.86 279.79 16.73 o 4 1 0 345.93 369.77 20.97 o 5 1 0 1153.29 1117.93 55.80 o 6 1 0 323.20 355.30 28.60 o 7 1 0 39.11 41.19 18.99 o 8 1 0 17.36 4.34 26.54 o 9 1 0 235.21 255.41 38.80 o 10 1 0 25.05 22.70 38.41 o 11 1 0 2.31 -106.78 106.78 o 1 2 0 0.17 -4.25 4.25 o 2 2 0 6000.03 5825.48 238.68 o 3 2 0 17.97 20.34 7.21 o 4 2 0 355.57 371.67 20.08 o 5 2 0 1792.87 1986.43 100.55 o 6 2 0 78.60 59.07 21.02 o 7 2 0 49.73 5.57 17.65 o 8 2 0 1.72 7.96 24.24 o 9 2 0 21.39 37.24 30.50 o 10 2 0 117.99 72.44 45.74 o 1 3 0 1896.74 1787.50 103.97 o 2 3 0 1490.85 1389.88 70.26 o 3 3 0 170.81 178.65 13.82 o 4 3 0 796.61 943.49 45.33 o 5 3 0 119.70 85.94 14.45 o 6 3 0 15.60 30.20 15.14 o 7 3 0 503.81 516.34 42.33 o 8 3 0 8.73 6.75 24.89 o 9 3 0 94.91 50.76 31.81 o 10 3 0 26.81 25.37 55.49 o 0 4 0 125.77 98.15 30.69 o 1 4 0 603.14 598.49 33.74 o 2 4 0 1291.30 1162.88 58.47 o 3 4 0 68.52 57.53 8.91 o 4 4 0 56.18 79.71 15.64 o 5 4 0 109.91 121.60 15.39 o 6 4 0 10.27 4.49 12.57 o 7 4 0 66.07 106.04 31.09 o 8 4 0 54.59 54.78 36.46 o 9 4 0 21.91 -17.48 40.57 o 10 4 0 5.63 -28.63 43.56 o 1 5 0 115.96 118.01 8.10 o 2 5 0 1197.00 1225.62 65.07 o 3 5 0 369.20 390.83 26.54 o 4 5 0 68.99 63.66 14.22 o 5 5 0 758.03 886.88 65.41 o 6 5 0 113.40 127.11 23.47 o 7 5 0 1521.84 1788.91 126.99 o 8 5 0 133.39 114.65 41.86 o 9 5 0 170.06 169.27 56.20 o 10 5 0 2.47 46.08 50.79 o 0 6 0 2479.24 2171.87 343.23 o 1 6 0 9.74 14.92 7.62 o 2 6 0 276.55 268.53 16.58 o 3 6 0 18.19 10.29 8.81 o 4 6 0 172.15 182.97 25.80 o 5 6 0 4.94 8.45 15.88 o 6 6 0 137.05 130.77 24.06 o 7 6 0 4.14 19.44 32.52 o 8 6 0 27.43 51.64 52.29 o 9 6 0 6.50 13.07 44.32 o 10 6 0 0.33 26.18 76.02 o 1 7 0 139.20 157.49 21.88 o 2 7 0 65.38 58.32 12.03 o 3 7 0 209.87 173.76 17.99 o 4 7 0 0.06 -6.02 13.66 o 5 7 0 291.26 279.07 27.55 o 6 7 0 247.81 300.29 42.85 o 7 7 0 456.18 386.78 94.28 o 8 7 0 55.96 54.74 42.15 o 9 7 0 135.90 94.77 49.35 o 0 8 0 477.19 554.40 106.97 o 1 8 0 0.01 -8.82 8.82 o 2 8 0 535.63 520.96 36.46 o 3 8 0 55.58 29.27 9.22 o 4 8 0 11.57 2.09 13.89 o 5 8 0 5.63 -18.94 24.14 o 6 8 0 8.11 18.37 31.29 o 7 8 0 25.08 -21.86 35.26 o 8 8 0 33.91 59.34 42.60 o 9 8 0 2.02 -18.69 47.93 o 1 9 0 11.54 12.03 21.50 o 2 9 0 46.69 44.40 14.21 o 3 9 0 0.02 -5.18 7.60 o 4 9 0 314.63 267.83 32.39 o 5 9 0 93.70 84.69 25.36 o 6 9 0 37.45 16.70 27.78 o 7 9 0 62.73 31.94 39.03 o 8 9 0 0.02 -23.24 46.60 o 0 10 0 846.03 791.44 106.31 o 1 10 0 156.20 131.15 31.20 o 2 10 0 443.96 505.65 40.47 o 3 10 0 28.79 18.42 20.89 o 4 10 0 37.55 23.38 18.96 o 5 10 0 72.52 21.54 25.38 o 6 10 0 15.70 40.98 29.08 o 7 10 0 4.05 -33.53 33.53 o 1 11 0 2.37 -16.44 28.52 o 2 11 0 0.30 -13.13 42.20 o 3 11 0 95.42 46.94 24.13 o 4 11 0 1.11 9.07 28.48 o 5 11 0 94.94 104.89 45.67 o 6 11 0 53.41 79.66 34.15 o 0 12 0 2443.64 2369.09 230.24 o 1 12 0 0.02 -4.66 32.65 o 2 12 0 199.12 160.11 41.59 o 3 12 0 4.02 -37.00 45.13 o 4 12 0 156.92 108.99 44.00 o 5 12 0 0.62 -33.70 37.11 o 1 13 0 80.59 97.00 34.34 o 2 13 0 35.37 3.54 46.38 o 3 13 0 61.00 16.03 51.64 o 4 13 0 21.95 54.29 57.22 o 0 14 0 41.50 79.46 69.91 o 1 14 0 57.05 60.29 56.70 o -11 0 1 134.14 112.38 137.73 o -9 0 1 2456.87 2441.29 234.42 o -7 0 1 323.54 326.17 40.44 o -5 0 1 223.48 230.89 31.94 o -3 0 1 8378.35 8375.89 453.69 o -1 0 1 4505.61 4655.41 291.45 o 1 0 1 2122.56 1940.64 105.00 o 3 0 1 6023.58 6009.46 376.64 o 5 0 1 41.32 52.58 16.50 o 7 0 1 354.84 260.52 50.18 o 9 0 1 275.43 285.06 46.63 o -10 1 1 100.75 106.70 50.75 o -9 1 1 231.09 229.81 37.56 o -8 1 1 0.14 -11.16 23.81 o -7 1 1 46.49 38.86 22.42 o -6 1 1 7.13 -9.11 15.41 o -5 1 1 210.63 197.89 15.82 o -4 1 1 785.67 753.36 32.41 o -3 1 1 1071.64 1167.13 50.23 o -2 1 1 952.43 858.60 36.59 o -1 1 1 1383.94 1295.63 58.16 o 0 1 1 727.23 656.85 41.67 o 1 1 1 503.73 434.65 20.04 o 2 1 1 2326.46 2187.92 94.13 o 3 1 1 1.50 9.93 6.95 o 4 1 1 277.56 290.12 17.94 o 5 1 1 236.77 281.05 21.90 o 6 1 1 616.76 615.07 45.90 o 7 1 1 7.07 -8.42 16.19 o 8 1 1 151.72 177.17 31.61 o 9 1 1 22.29 10.93 26.95 o 10 1 1 42.81 69.62 37.62 o -10 2 1 53.69 62.51 48.97 o -9 2 1 163.70 145.02 36.70 o -8 2 1 50.34 54.83 24.22 o -7 2 1 1324.62 1466.15 101.32 o -6 2 1 10.86 6.38 13.17 o -5 2 1 26.57 13.03 10.43 o -4 2 1 1.68 0.29 9.36 o -3 2 1 306.06 304.90 20.66 o -2 2 1 732.58 752.37 35.13 o -1 2 1 295.95 256.19 12.82 o 0 2 1 167.47 150.81 8.99 o 1 2 1 3895.00 3721.77 172.97 o 2 2 1 26692.30 30449.16 1472.41 o 3 2 1 308.37 353.30 20.72 o 4 2 1 91.97 101.49 10.19 o 5 2 1 233.37 241.97 22.09 o 6 2 1 5.35 -3.54 11.99 o 7 2 1 147.07 123.67 27.05 o 8 2 1 12.09 12.11 18.34 o 9 2 1 244.24 304.85 38.05 o 10 2 1 109.40 125.13 37.48 o -10 3 1 12.63 51.86 43.60 o -9 3 1 13.63 -1.87 34.18 o -8 3 1 2.05 -10.70 23.48 o -7 3 1 15.93 6.58 17.52 o -6 3 1 0.24 -16.06 16.06 o -5 3 1 1374.44 1339.86 93.21 o -4 3 1 101.30 82.20 14.41 o -3 3 1 123.95 149.04 14.69 o -2 3 1 1714.67 1621.75 76.76 o -1 3 1 460.65 475.16 25.15 o 0 3 1 4145.52 3976.41 193.26 o 1 3 1 3664.03 3502.68 169.35 o 2 3 1 891.22 905.49 48.39 o 3 3 1 1645.35 1704.76 81.03 o 4 3 1 3380.16 3542.03 165.09 o 5 3 1 0.06 -11.67 11.99 o 6 3 1 52.33 38.85 14.24 o 7 3 1 0.20 7.95 13.28 o 8 3 1 23.23 24.34 25.31 o 9 3 1 28.90 36.90 30.96 o 10 3 1 25.34 14.89 43.07 o -10 4 1 12.32 18.95 54.95 o -9 4 1 154.35 248.73 52.88 o -8 4 1 13.02 9.92 34.80 o -7 4 1 247.97 229.14 33.45 o -6 4 1 37.88 7.65 20.18 o -5 4 1 63.14 67.71 13.90 o -4 4 1 41.49 29.46 9.60 o -3 4 1 471.53 577.55 28.38 o -2 4 1 294.49 300.94 16.76 o -1 4 1 1669.36 1499.63 74.84 o 0 4 1 70.61 58.94 5.51 o 1 4 1 20.78 25.65 6.42 o 2 4 1 749.30 734.61 36.33 o 3 4 1 1113.75 1243.54 61.98 o 4 4 1 10.81 6.79 11.98 o 5 4 1 228.46 275.97 33.85 o 6 4 1 5.34 17.00 18.37 o 7 4 1 577.46 579.74 57.64 o 8 4 1 57.90 73.15 33.60 o 9 4 1 136.04 104.07 40.81 o 10 4 1 5.68 -43.69 43.69 o -10 5 1 38.95 101.72 65.68 o -9 5 1 0.11 -26.66 47.88 o -8 5 1 0.03 1.43 36.97 o -7 5 1 244.87 306.91 47.41 o -6 5 1 78.06 95.31 20.21 o -5 5 1 9.15 21.90 12.40 o -4 5 1 1246.16 1217.07 64.83 o -3 5 1 248.28 241.59 16.03 o -2 5 1 3683.47 3693.10 190.95 o -1 5 1 405.92 458.23 24.44 o 0 5 1 38.86 37.20 11.42 o 1 5 1 164.15 195.80 14.49 o 2 5 1 1894.33 1802.58 85.41 o 3 5 1 29.12 19.64 8.54 o 4 5 1 1517.48 1606.85 84.93 o 5 5 1 246.84 216.36 22.45 o 6 5 1 25.79 13.89 18.19 o 7 5 1 2.74 -24.58 24.58 o 8 5 1 135.11 90.19 34.81 o 9 5 1 45.98 15.73 38.81 o 10 5 1 2.32 -1.65 51.03 o -9 6 1 98.47 110.46 61.68 o -8 6 1 0.73 -27.48 49.97 o -7 6 1 189.97 143.33 39.98 o -6 6 1 12.15 -11.49 17.95 o -5 6 1 648.04 693.29 45.09 o -4 6 1 11.79 -2.18 10.18 o -3 6 1 1125.78 1171.98 61.52 o -2 6 1 23.91 18.64 7.94 o -1 6 1 41.10 24.05 7.79 o 0 6 1 0.03 -6.60 7.73 o 1 6 1 32.77 31.09 6.41 o 2 6 1 17.32 13.96 6.47 o 3 6 1 1321.55 1304.05 66.32 o 4 6 1 6.46 -4.19 12.47 o 5 6 1 18.77 7.50 15.08 o 6 6 1 5.22 -6.88 20.32 o 7 6 1 2.43 46.60 29.82 o 8 6 1 9.03 -35.80 35.80 o 9 6 1 72.31 73.15 59.56 o -9 7 1 20.00 48.95 69.83 o 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57.56 o -8 9 1 0.14 44.13 46.76 o -7 9 1 22.03 39.60 47.12 o -6 9 1 13.11 27.51 38.80 o -5 9 1 52.76 20.78 34.89 o -4 9 1 0.43 17.26 20.16 o -3 9 1 15.52 9.68 12.93 o -2 9 1 345.43 364.69 37.89 o -1 9 1 135.98 134.45 15.17 o 0 9 1 555.74 638.71 71.85 o 1 9 1 27.37 28.46 22.97 o 2 9 1 247.85 266.55 17.39 o 3 9 1 591.78 584.51 34.98 o 4 9 1 669.29 822.77 69.93 o 5 9 1 129.17 147.12 30.37 o 6 9 1 42.77 47.22 30.26 o 7 9 1 2.09 1.74 33.03 o 8 9 1 6.93 -13.98 38.85 o -7 10 1 179.31 126.06 66.20 o -6 10 1 19.93 37.51 29.34 o -5 10 1 1.52 31.80 25.05 o -4 10 1 199.29 199.30 28.54 o -3 10 1 50.32 32.85 22.46 o -2 10 1 79.82 49.21 18.15 o -1 10 1 19.61 7.98 24.94 o 0 10 1 5.84 -5.10 21.04 o 1 10 1 271.29 190.42 33.65 o 2 10 1 381.51 354.82 53.31 o 3 10 1 14.50 21.43 22.52 o 4 10 1 1.34 11.06 19.34 o 5 10 1 17.35 49.00 32.53 o 6 10 1 25.26 36.02 30.73 o 7 10 1 27.35 6.33 35.96 o -6 11 1 0.01 -11.98 35.06 o -5 11 1 0.04 26.91 37.05 o -4 11 1 73.22 110.54 40.44 o -3 11 1 7.13 24.98 24.05 o -2 11 1 42.33 18.97 20.34 o -1 11 1 298.64 303.70 43.91 o 0 11 1 0.78 -8.49 23.80 o 1 11 1 27.28 68.50 31.73 o 2 11 1 394.19 413.87 88.08 o 3 11 1 10.31 8.77 22.13 o 4 11 1 97.21 84.27 36.75 o 5 11 1 8.30 14.63 41.12 o 6 11 1 133.29 113.94 36.32 o -5 12 1 58.11 42.40 40.26 o -4 12 1 15.36 36.14 34.71 o -3 12 1 19.34 12.57 37.02 o -2 12 1 0.00 -17.80 30.48 o -1 12 1 161.19 177.68 33.76 o 0 12 1 7.93 27.50 29.68 o 1 12 1 260.78 315.33 50.60 o 2 12 1 8.05 -32.17 32.17 o 3 12 1 11.64 -27.90 42.97 o 4 12 1 3.60 4.35 51.53 o 5 12 1 64.84 60.20 49.49 o -4 13 1 118.43 86.59 61.05 o -3 13 1 2.42 -23.24 42.84 o -2 13 1 5.81 82.71 43.17 o -1 13 1 62.20 51.87 36.95 o 0 13 1 206.07 258.39 54.82 o 1 13 1 27.87 11.33 39.59 o 2 13 1 32.42 -38.68 60.84 o 3 13 1 1.38 -24.23 64.95 o 4 13 1 38.50 7.09 69.24 o 0 14 1 12.29 -29.15 39.70 o -10 0 2 103.23 107.52 71.97 o -8 0 2 295.33 310.83 65.72 o -6 0 2 76.53 67.91 22.74 o -4 0 2 34.09 50.85 18.40 o -2 0 2 67.48 58.79 12.28 o 0 0 2 5662.91 5290.20 329.38 o 2 0 2 890.69 755.61 44.18 o 4 0 2 33.26 40.23 19.56 o 6 0 2 439.26 381.01 54.64 o 8 0 2 63.89 94.48 29.93 o 10 0 2 0.56 -14.72 54.70 o -10 1 2 326.06 483.55 75.38 o -9 1 2 30.46 60.97 35.87 o -8 1 2 51.32 63.63 23.71 o -7 1 2 983.71 1033.08 76.42 o -6 1 2 282.85 292.39 26.07 o -5 1 2 354.19 374.89 26.88 o -4 1 2 150.43 132.35 13.36 o -3 1 2 3952.00 4056.09 167.61 o -2 1 2 43.48 63.14 8.80 o -1 1 2 4380.47 4126.45 169.75 o 0 1 2 1022.67 1068.89 51.09 o 1 1 2 10844.75 10934.49 432.71 o 2 1 2 157.56 133.47 9.31 o 3 1 2 946.86 959.17 43.61 o 4 1 2 151.81 152.76 12.38 o 5 1 2 1073.66 1106.32 59.38 o 6 1 2 453.10 516.47 41.87 o 7 1 2 282.66 322.94 33.67 o 8 1 2 0.02 12.72 18.85 o 9 1 2 39.84 32.52 37.15 o 10 1 2 45.96 31.62 39.13 o -10 2 2 32.13 -3.63 42.89 o -9 2 2 193.51 130.88 39.83 o -8 2 2 340.06 321.61 37.91 o -7 2 2 241.26 257.33 27.42 o -6 2 2 24.00 24.32 12.33 o -5 2 2 12.16 17.56 9.51 o -4 2 2 178.44 168.28 12.87 o -3 2 2 231.91 214.46 15.27 o -2 2 2 0.22 -1.80 9.50 o -1 2 2 4515.54 4206.90 173.11 o 0 2 2 775.64 702.15 32.77 o 1 2 2 7188.08 7191.34 306.03 o 2 2 2 23347.25 24918.96 1058.06 o 3 2 2 26.13 43.18 9.08 o 4 2 2 813.82 857.19 40.37 o 5 2 2 168.61 178.24 17.14 o 6 2 2 107.24 93.98 18.34 o 7 2 2 54.08 45.24 20.75 o 8 2 2 0.42 -7.23 18.69 o 9 2 2 229.60 223.19 38.55 o 10 2 2 0.60 -13.25 34.69 o -10 3 2 13.11 8.63 45.97 o -9 3 2 170.16 155.75 43.86 o -8 3 2 0.55 -23.92 29.21 o -7 3 2 50.07 74.15 21.08 o -6 3 2 308.64 334.08 29.84 o -5 3 2 3128.98 3214.05 169.65 o -4 3 2 267.54 297.78 19.33 o -3 3 2 1088.97 1063.75 51.15 o -2 3 2 18.20 14.99 6.13 o -1 3 2 21.84 23.04 7.33 o 0 3 2 384.90 378.21 18.47 o 1 3 2 94.82 83.06 8.27 o 2 3 2 21.68 23.10 7.60 o 3 3 2 222.33 198.15 15.00 o 4 3 2 166.61 151.24 25.34 o 5 3 2 27.34 15.95 15.56 o 6 3 2 187.74 152.32 32.00 o 7 3 2 395.79 429.17 41.16 o 8 3 2 11.76 13.67 25.11 o 9 3 2 83.64 44.42 32.45 o 10 3 2 23.43 20.16 37.59 o -10 4 2 30.27 66.30 67.61 o -9 4 2 3.29 7.02 42.44 o -8 4 2 32.50 46.17 36.50 o -7 4 2 55.79 10.18 31.00 o -6 4 2 785.51 771.43 51.69 o -5 4 2 13.73 8.92 12.87 o -4 4 2 428.63 406.87 24.55 o -3 4 2 882.26 1034.59 49.87 o -2 4 2 659.56 666.89 31.98 o -1 4 2 3243.50 3110.10 145.81 o 0 4 2 1609.45 1555.44 73.39 o 1 4 2 34.73 48.68 7.15 o 2 4 2 1689.98 1649.74 81.98 o 3 4 2 447.55 453.97 25.88 o 4 4 2 3536.75 3388.56 186.81 o 5 4 2 538.96 550.53 59.63 o 6 4 2 4.39 16.31 20.38 o 7 4 2 16.07 -7.72 26.39 o 8 4 2 1.65 50.39 33.26 o 9 4 2 54.02 87.87 39.12 o 10 4 2 37.20 38.12 47.66 o -10 5 2 0.36 19.83 61.34 o -9 5 2 156.75 201.63 64.22 o -8 5 2 16.96 54.59 41.66 o -7 5 2 439.97 534.59 62.17 o -6 5 2 63.31 60.42 16.14 o -5 5 2 385.32 365.70 26.70 o -4 5 2 161.35 143.48 14.59 o -3 5 2 157.96 164.34 14.43 o -2 5 2 57.58 58.52 8.24 o -1 5 2 5.36 1.11 7.05 o 0 5 2 1104.16 1198.49 59.41 o 1 5 2 24.84 19.55 6.79 o 2 5 2 40.32 28.78 8.19 o 3 5 2 726.64 746.34 38.99 o 4 5 2 137.84 153.46 16.54 o 5 5 2 106.16 102.43 20.29 o 6 5 2 7.33 2.63 20.35 o 7 5 2 112.32 108.66 31.18 o 8 5 2 48.59 60.77 34.99 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