#------------------------------------------------------------------------------ #$Date: 2021-01-01 10:40:07 +0200 (Fri, 01 Jan 2021) $ #$Revision: 260342 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022306.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_2022306 _cell_angle_alpha 69.430 _cell_angle_beta 65.912 _cell_angle_gamma 65.912 _cell_length_a 9.8038 _cell_length_b 11.3496 _cell_length_c 11.3496 _exptl_crystal_F_000 636.00 _reflns_d_resolution_high 0.8393 _cod_data_source_file op3008IVsup6.hkl _cod_data_source_block IV _shelx_title ' 131202a1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 247.71 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 16217.68 15781.15 424.47 o 2 0 0 12148.75 18995.89 1083.88 o 3 0 0 35.68 96.55 51.84 o 4 0 0 1175.18 1032.91 213.53 o 5 0 0 1435.55 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9 2 11 261.56 339.47 137.57 o -1 3 11 0.83 103.96 76.39 o 0 3 11 88.72 197.59 84.72 o 1 3 11 170.38 265.08 105.69 o 2 3 11 769.15 1153.95 158.53 o 3 3 11 177.86 194.43 101.38 o 4 3 11 375.81 316.49 87.88 o 5 3 11 64.16 20.10 52.56 o 6 3 11 70.36 39.92 90.47 o 7 3 11 129.79 66.92 74.10 o 8 3 11 299.83 244.69 118.04 o 9 3 11 531.73 462.67 129.24 o -1 4 11 84.44 317.06 212.81 o 0 4 11 963.80 1662.00 324.24 o 1 4 11 695.59 946.60 162.84 o 2 4 11 1099.50 1296.97 205.06 o 3 4 11 230.79 174.90 103.96 o 4 4 11 101.80 228.89 78.64 o 5 4 11 102.99 81.64 143.45 o 6 4 11 16.42 72.37 89.89 o 7 4 11 11.84 -44.37 88.74 o 8 4 11 670.49 325.39 139.86 o 9 4 11 985.17 925.06 194.14 o -1 5 11 249.29 952.63 279.44 o 0 5 11 778.44 2090.78 342.91 o 1 5 11 415.37 517.53 143.60 o 2 5 11 604.39 808.48 115.83 o 3 5 11 65.64 107.65 76.68 o 4 5 11 72.45 38.36 60.02 o 5 5 11 83.56 79.04 69.57 o 6 5 11 201.37 294.92 77.56 o 7 5 11 141.72 30.44 89.03 o 8 5 11 401.01 398.91 195.29 o 9 5 11 289.57 305.00 142.16 o 10 5 11 424.21 415.28 184.95 o -1 6 11 68.23 620.63 219.99 o 0 6 11 3.02 -31.88 125.22 o 1 6 11 43.93 95.64 86.16 o 2 6 11 59.78 94.49 68.93 o 3 6 11 342.73 291.71 75.72 o 4 6 11 656.18 776.74 191.13 o 5 6 11 938.50 949.72 116.60 o 6 6 11 958.52 988.75 115.30 o 7 6 11 555.73 766.81 175.76 o 8 6 11 14.60 34.46 101.38 o 9 6 11 27.64 154.51 112.58 o 10 6 11 29.58 -24.99 130.39 o 0 7 11 174.56 211.66 100.23 o 1 7 11 1.73 58.30 76.39 o 2 7 11 26.30 59.45 59.45 o 3 7 11 748.31 562.04 118.90 o 4 7 11 844.70 713.39 119.47 o 5 7 11 1131.91 1085.60 134.95 o 6 7 11 291.54 309.81 99.94 o 7 7 11 227.86 256.75 122.35 o 8 7 11 98.49 141.59 105.40 o 9 7 11 166.55 204.20 129.24 o 10 7 11 224.61 100.52 116.31 o 1 8 11 8.28 8.04 91.04 o 2 8 11 21.05 136.71 83.57 o 3 8 11 151.75 175.76 93.05 o 4 8 11 159.27 404.37 108.85 o 5 8 11 137.19 193.00 97.65 o 6 8 11 35.14 95.96 70.78 o 7 8 11 59.48 48.54 89.32 o 8 8 11 9.77 8.33 91.90 o 9 8 11 0.02 -41.79 83.57 o 1 9 11 2.54 86.16 115.74 o 2 9 11 47.46 124.64 98.80 o 3 9 11 307.62 374.79 128.09 o 4 9 11 292.90 346.36 112.87 o 5 9 11 104.04 154.22 78.69 o 6 9 11 164.39 189.26 80.99 o 7 9 11 46.22 243.25 101.09 o 8 9 11 135.86 102.24 87.59 o 9 9 11 114.70 322.52 196.73 o 3 10 11 582.54 525.57 110.86 o 4 10 11 829.69 587.31 120.05 o 5 10 11 248.60 332.00 98.22 o 6 10 11 169.48 269.96 93.34 o 7 10 11 1.87 22.40 73.23 o 5 11 11 76.47 129.24 64.33 o 6 11 11 192.56 89.89 68.93 o 7 11 11 242.04 396.04 132.11 o 1 -1 12 2.64 101.38 107.70 o 2 -1 12 0.33 37.62 84.15 o 3 -1 12 10.63 68.93 90.75 o 4 -1 12 1.08 74.67 62.61 o 0 0 12 3.33 11.78 97.36 o 1 0 12 64.29 179.78 124.93 o 2 0 12 158.71 377.37 116.31 o 3 0 12 312.47 417.58 129.81 o 4 0 12 289.74 416.15 123.21 o 5 0 12 229.35 279.44 83.29 o 6 0 12 32.23 107.70 55.14 o 0 1 12 35.47 90.47 83.86 o 1 1 12 305.97 702.48 182.94 o 2 1 12 603.83 411.55 98.22 o 3 1 12 1067.99 1172.91 187.54 o 4 1 12 355.40 442.86 121.77 o 5 1 12 377.23 319.65 113.15 o 6 1 12 46.47 75.82 64.33 o 7 1 12 24.09 40.49 69.79 o 0 2 12 190.59 288.34 85.01 o 1 2 12 217.51 414.42 128.95 o 2 2 12 345.40 305.86 91.90 o 3 2 12 551.35 377.66 101.95 o 4 2 12 282.96 148.77 77.26 o 5 2 12 351.94 137.28 80.99 o 6 2 12 208.49 159.11 89.89 o 7 2 12 324.47 372.21 126.37 o 0 3 12 64.12 288.92 139.29 o 1 3 12 20.15 227.17 111.43 o 2 3 12 1.67 99.66 90.75 o 3 3 12 5.06 16.08 72.66 o 4 3 12 210.25 262.21 85.30 o 5 3 12 497.12 419.31 106.55 o 6 3 12 1229.20 971.01 184.09 o 7 3 12 830.88 496.27 124.93 o 8 3 12 832.99 656.24 169.45 o 0 4 12 0.40 67.20 174.04 o 1 4 12 109.82 213.96 86.45 o 2 4 12 43.37 26.13 112.29 o 3 4 12 0.08 39.06 90.18 o 4 4 12 131.71 177.85 80.11 o 5 4 12 356.11 331.74 146.61 o 6 4 12 1186.59 1136.72 194.72 o 7 4 12 696.54 448.02 114.30 o 8 4 12 536.77 577.84 162.27 o 0 5 12 5.79 136.71 181.51 o 1 5 12 11.58 141.59 89.32 o 2 5 12 0.27 91.57 70.81 o 3 5 12 2.52 124.88 53.09 o 4 5 12 106.18 99.68 57.81 o 5 5 12 28.09 110.51 69.40 o 6 5 12 0.75 103.31 62.18 o 7 5 12 8.25 100.81 110.57 o 8 5 12 35.03 -39.49 78.98 o 9 5 12 87.36 211.38 119.47 o 1 6 12 71.33 159.97 105.11 o 2 6 12 61.00 47.67 98.80 o 3 6 12 0.94 121.77 93.34 o 4 6 12 134.75 112.85 55.42 o 5 6 12 247.34 198.09 77.43 o 6 6 12 448.60 555.76 278.15 o 7 6 12 351.96 259.62 126.65 o 8 6 12 88.33 134.98 130.67 o 9 6 12 79.91 207.07 135.56 o 1 7 12 65.40 291.22 120.05 o 2 7 12 6.12 100.81 93.34 o 3 7 12 36.40 63.76 74.10 o 4 7 12 399.24 462.38 131.25 o 5 7 12 587.70 586.84 80.74 o 6 7 12 737.89 998.44 206.49 o 7 7 12 332.78 413.56 161.69 o 8 7 12 133.92 208.79 110.57 o 9 7 12 38.19 87.59 110.86 o 2 8 12 6.10 47.10 65.77 o 3 8 12 110.54 245.55 105.69 o 4 8 12 139.13 236.65 115.17 o 5 8 12 102.98 55.43 71.51 o 6 8 12 69.31 120.05 89.60 o 7 8 12 272.85 251.87 107.12 o 8 8 12 270.85 156.23 97.36 o 3 9 12 3.73 201.04 83.57 o 4 9 12 21.04 177.77 131.54 o 5 9 12 3.51 106.26 130.39 o 6 9 12 5.65 47.96 64.62 o 7 9 12 131.66 130.96 76.97 o 8 9 12 457.79 673.19 172.60 o 6 10 12 5.52 -4.88 58.01 o 3 2 13 26.40 -26.71 67.49 o 4 2 13 65.44 60.02 68.35 o 5 2 13 32.47 -18.38 82.71 o 2 3 13 118.25 184.95 124.64 o 3 3 13 163.38 169.45 111.72 o 4 3 13 161.86 134.12 74.67 o 5 3 13 34.69 57.73 60.60 o 6 3 13 49.16 14.07 80.13 o 2 4 13 88.41 -34.03 68.07 o 3 4 13 62.84 57.15 76.11 o 4 4 13 0.75 115.29 73.04 o 5 4 13 0.00 37.00 46.87 o 6 4 13 110.88 15.22 79.55 o 7 4 13 124.46 95.35 68.64 o 2 5 13 82.02 76.97 82.71 o 3 5 13 16.05 111.78 54.76 o 4 5 13 145.22 61.23 54.38 o 5 5 13 42.14 104.59 70.41 o 6 5 13 28.36 66.92 104.54 o 7 5 13 0.17 -15.51 79.27 o 3 6 13 229.37 769.68 209.65 o 4 6 13 276.34 388.73 85.58 o 5 6 13 8.71 114.56 73.85 o 6 6 13 0.35 21.98 39.28 o 7 6 13 0.70 14.93 105.11 o 4 7 13 155.37 205.92 107.41 o 5 7 13 83.41 202.19 82.43 o 6 7 13 15.72 168.38 62.62 o 7 7 13 62.22 234.64 118.61 o 5 8 13 286.21 363.59 135.27 o