#------------------------------------------------------------------------------ #$Date: 2024-11-15 04:45:01 +0200 (Fri, 15 Nov 2024) $ #$Revision: 295929 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/26/2312689.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_2312689 _cell_angle_alpha 90.000 _cell_angle_beta 116.969 _cell_angle_gamma 90.000 _cell_length_a 16.3126 _cell_length_b 9.7940 _cell_length_c 14.7610 _exptl_crystal_F_000 1632.00 _reflns_d_resolution_high 0.6000 _cod_data_source_file zo3058Isup2.hkl _cod_data_source_block I _shelx_title ' 080JAV24b in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 833.99 _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 55700.36 57508.49 568.60 o 4 0 0 783.44 821.72 19.51 o 6 0 0 77985.89 78351.73 864.47 o 8 0 0 686859.50 679232.50 12551.26 o 10 0 0 7933.31 8224.09 119.72 o 12 0 0 14760.51 15121.21 307.94 o 14 0 0 47547.51 48503.09 551.82 o 16 0 0 76020.98 78794.95 942.11 o 18 0 0 2262.75 2303.00 39.13 o 20 0 0 17691.04 17932.19 177.87 o 22 0 0 14922.73 14876.86 155.85 o 24 0 0 1835.14 1852.41 53.14 o 1 1 0 19705.08 19530.09 126.23 o 3 1 0 76422.03 76761.59 516.67 o 5 1 0 218.08 246.62 19.83 o 7 1 0 9980.82 9927.24 84.73 o 9 1 0 1029.73 1177.60 27.74 o 11 1 0 47815.42 48312.41 380.55 o 13 1 0 16693.39 17078.85 158.26 o 15 1 0 153.55 174.24 21.15 o 17 1 0 240.02 316.35 12.84 o 19 1 0 7774.05 7909.32 81.96 o 21 1 0 12247.99 12306.37 94.53 o 23 1 0 1111.34 1116.18 20.41 o 0 2 0 209.21 241.87 8.56 o 2 2 0 87062.50 84596.55 569.46 o 4 2 0 136485.16 142364.31 995.28 o 6 2 0 630.27 605.55 14.54 o 8 2 0 1037.27 1116.20 21.35 o 10 2 0 86782.63 87653.94 618.60 o 12 2 0 19198.20 19519.20 174.25 o 14 2 0 3876.78 3893.19 69.30 o 16 2 0 2809.11 2905.99 64.51 o 18 2 0 19781.27 19846.86 134.31 o 20 2 0 3088.55 3156.56 32.82 o 22 2 0 724.40 715.58 21.72 o 24 2 0 2006.75 2011.87 31.01 o 1 3 0 55721.56 54322.80 370.60 o 3 3 0 20792.04 20616.04 155.67 o 5 3 0 1934.83 2067.93 30.96 o 7 3 0 27409.14 27054.93 198.90 o 9 3 0 13603.32 13575.86 111.54 o 11 3 0 16341.66 16056.86 135.19 o 13 3 0 22412.36 22822.38 201.38 o 15 3 0 2128.93 2116.67 52.67 o 17 3 0 1293.51 1319.97 23.96 o 19 3 0 1868.76 1923.50 27.96 o 21 3 0 14107.99 13982.35 104.27 o 23 3 0 189.77 197.17 12.40 o 2 4 0 33482.56 34089.61 250.18 o 4 4 0 330.75 356.25 12.54 o 6 4 0 47276.19 46668.93 329.54 o 8 4 0 422910.12 421067.75 2874.29 o 10 4 0 8618.21 8475.04 79.45 o 12 4 0 9604.26 9546.18 92.70 o 14 4 0 29487.37 29449.08 261.08 o 16 4 0 55953.11 56214.66 382.06 o 18 4 0 2632.62 2636.53 31.29 o 20 4 0 11977.76 11942.40 86.74 o 22 4 0 9728.45 9659.12 75.43 o 1 5 0 1847.74 1871.16 25.67 o 3 5 0 45532.00 45998.58 344.09 o 5 5 0 3744.59 3778.45 43.22 o 7 5 0 587.35 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240304.38 2495.32 o 2 8 0 13801.96 13989.91 128.81 o 4 8 0 54.92 106.38 14.17 o 6 8 0 11455.17 11490.72 111.20 o 8 8 0 127627.79 125861.12 923.48 o 10 8 0 8499.48 8270.11 95.61 o 12 8 0 2342.71 2321.48 42.07 o 14 8 0 5961.20 5851.85 52.83 o 16 8 0 22465.66 22238.03 158.71 o 18 8 0 2810.56 2742.98 34.54 o 20 8 0 3329.87 3236.38 42.12 o 1 9 0 16768.90 17389.85 177.62 o 3 9 0 12119.85 12356.49 133.98 o 5 9 0 3589.92 3614.28 62.30 o 7 9 0 11081.31 11035.53 119.44 o 9 9 0 10395.02 10242.06 121.31 o 11 9 0 11144.51 11012.59 96.72 o 13 9 0 276.23 341.76 15.02 o 15 9 0 4332.08 4248.38 43.36 o 17 9 0 2304.24 2285.60 31.36 o 19 9 0 3585.56 3496.76 44.03 o 0 10 0 11238.08 11298.89 209.45 o 2 10 0 267.01 330.25 26.86 o 4 10 0 42728.57 43459.68 394.78 o 6 10 0 108.17 104.04 21.75 o 8 10 0 5491.27 5568.55 72.80 o 10 10 0 574.45 662.09 26.19 o 12 10 0 13358.40 13315.80 102.24 o 14 10 0 148.42 153.50 12.73 o 16 10 0 502.51 532.84 19.85 o 18 10 0 40.77 71.67 13.64 o 1 11 0 10982.92 11291.36 146.52 o 3 11 0 6132.90 6245.17 90.41 o 5 11 0 3975.82 3950.39 51.88 o 7 11 0 3995.21 3940.03 42.54 o 9 11 0 11407.41 11322.62 86.84 o 11 11 0 5059.56 5084.52 47.87 o 13 11 0 2069.74 2063.35 28.83 o 15 11 0 769.81 780.66 19.43 o 17 11 0 5085.63 5100.58 54.47 o 0 12 0 30871.20 31129.19 305.01 o 2 12 0 3705.97 3695.37 38.22 o 4 12 0 129.93 159.11 9.98 o 6 12 0 551.34 575.43 13.34 o 8 12 0 19178.83 19205.04 134.42 o 10 12 0 4864.93 4798.85 45.91 o 12 12 0 35.28 56.01 10.98 o 14 12 0 18.11 29.12 12.37 o 16 12 0 4802.54 4775.90 55.76 o 1 13 0 16508.16 16617.99 115.96 o 3 13 0 1150.77 1222.26 22.79 o 5 13 0 1364.78 1354.31 24.03 o 7 13 0 12332.71 12347.14 95.34 o 9 13 0 7672.73 7545.73 63.90 o 11 13 0 1226.95 1239.67 27.18 o 13 13 0 1666.23 1651.73 29.35 o 0 14 0 8177.80 8260.46 97.07 o 2 14 0 1255.11 1283.57 20.63 o 4 14 0 23814.17 23966.65 168.73 o 6 14 0 276.08 299.00 14.39 o 8 14 0 3442.71 3462.45 47.91 o 10 14 0 1587.80 1567.49 29.16 o 12 14 0 6987.62 7026.29 91.20 o 1 15 0 2098.56 2192.91 28.70 o 3 15 0 5066.62 5141.65 49.12 o 5 15 0 1358.44 1438.35 30.20 o 7 15 0 325.11 367.93 14.25 o 9 15 0 4154.71 4268.50 61.30 o 0 16 0 1025.62 1065.93 38.91 o 2 16 0 327.46 355.28 19.47 o 4 16 0 418.90 439.05 16.13 o -23 1 1 666.34 682.87 20.35 o -21 1 1 1607.11 1618.86 29.06 o -19 1 1 9712.95 9810.37 97.02 o -17 1 1 8163.81 8367.82 87.34 o -15 1 1 3447.08 3478.20 60.44 o -13 1 1 3539.62 3551.50 53.54 o -11 1 1 24120.26 24320.74 199.08 o -9 1 1 19989.45 20365.50 162.00 o -7 1 1 16099.44 16275.43 134.23 o -5 1 1 13799.27 13511.47 104.11 o -3 1 1 38455.44 37663.88 266.88 o -1 1 1 18521.34 18379.48 116.02 o 1 1 1 26131.38 26368.39 167.30 o 3 1 1 25763.47 25649.20 182.82 o 5 1 1 20387.74 20647.65 146.69 o 7 1 1 3849.47 4070.45 46.36 o 9 1 1 4121.40 4162.78 52.85 o 11 1 1 6296.95 6328.75 73.90 o 13 1 1 6362.21 6452.12 81.75 o 15 1 1 2268.88 2300.05 50.60 o 17 1 1 113.23 146.69 9.90 o 19 1 1 100.32 133.16 14.06 o 21 1 1 1385.07 1352.50 29.35 o 23 1 1 1419.30 1379.99 23.51 o -24 2 1 0.91 -7.52 12.30 o -22 2 1 1629.84 1590.96 32.14 o -20 2 1 116.42 130.16 12.21 o -18 2 1 21.61 30.74 8.57 o -16 2 1 1192.94 1277.75 40.60 o -14 2 1 3976.78 3971.14 60.16 o -12 2 1 17.37 34.17 11.21 o -10 2 1 298.64 321.39 15.44 o -8 2 1 10960.21 11122.00 91.08 o -6 2 1 2396.42 2444.11 28.33 o -4 2 1 135.28 174.37 9.38 o -2 2 1 4020.12 3946.67 33.09 o 0 2 1 25288.99 25332.76 174.85 o 2 2 1 342.16 407.35 10.91 o 4 2 1 349.26 404.86 10.59 o 6 2 1 5404.52 5480.97 51.63 o 8 2 1 5131.97 5257.73 52.33 o 10 2 1 1614.78 1683.94 33.74 o 12 2 1 1324.61 1349.34 35.96 o 14 2 1 1992.37 2062.11 47.06 o 16 2 1 194.69 230.05 15.13 o 18 2 1 453.35 513.03 14.97 o 20 2 1 858.56 878.42 18.94 o 22 2 1 204.19 193.62 12.24 o -23 3 1 1056.59 1055.88 25.05 o -21 3 1 6640.80 6557.33 55.49 o -19 3 1 1428.66 1462.42 30.22 o -17 3 1 7081.00 7100.71 64.72 o -15 3 1 8340.17 8469.63 103.59 o -13 3 1 8650.67 8632.39 91.99 o -11 3 1 322.03 390.16 21.91 o -9 3 1 42453.77 42099.76 301.90 o -7 3 1 25813.17 25849.88 202.93 o -5 3 1 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23.08 o 14 4 1 469.99 504.52 28.55 o 16 4 1 109.21 123.44 10.67 o 18 4 1 2107.73 2107.22 24.78 o 20 4 1 1412.93 1441.20 23.39 o 22 4 1 2.51 24.45 10.99 o -23 5 1 101.73 114.78 15.09 o -21 5 1 106.20 122.21 11.31 o -19 5 1 14675.41 14550.03 103.36 o -17 5 1 4484.35 4475.89 44.03 o -15 5 1 76.51 88.36 21.26 o -13 5 1 69.69 151.40 17.77 o -11 5 1 46525.34 45902.82 334.02 o -9 5 1 1311.15 1363.82 31.59 o -7 5 1 1946.96 1912.72 32.08 o -5 5 1 10238.51 10300.74 86.69 o -3 5 1 49740.15 50005.35 357.54 o -1 5 1 3368.94 3341.84 36.65 o 1 5 1 10351.67 10471.18 87.80 o 3 5 1 31042.13 31215.10 225.13 o 5 5 1 10479.88 10383.29 87.84 o 7 5 1 3538.00 3524.10 42.58 o 9 5 1 7985.28 7699.29 76.14 o 11 5 1 10468.39 10265.61 95.13 o 13 5 1 224.15 205.68 22.42 o 15 5 1 103.71 124.17 12.07 o 17 5 1 1669.52 1668.35 24.59 o 19 5 1 98.04 128.26 12.21 o 21 5 1 36.67 55.68 13.78 o -22 6 1 8533.23 8450.37 72.95 o -20 6 1 838.03 869.90 22.75 o -18 6 1 214.36 239.39 12.66 o -16 6 1 6548.74 6462.87 57.82 o -14 6 1 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5 7 1 3742.53 3827.00 46.77 o 7 7 1 31024.70 30356.88 228.34 o 9 7 1 1802.57 1850.12 37.19 o 11 7 1 473.77 530.76 25.82 o 13 7 1 15547.69 15227.23 138.30 o 15 7 1 4041.92 3918.83 38.46 o 17 7 1 3616.38 3518.97 38.01 o 19 7 1 5.88 19.50 10.82 o 21 7 1 7015.10 7013.58 69.81 o -20 8 1 1190.28 1207.55 26.35 o -18 8 1 4760.67 4750.94 51.36 o -16 8 1 152.63 188.82 12.89 o -14 8 1 2982.90 2966.74 40.63 o -12 8 1 8000.75 7871.84 86.85 o -10 8 1 8522.93 8279.21 94.64 o -8 8 1 4099.26 3982.14 56.25 o -6 8 1 339.02 334.54 17.53 o -4 8 1 14558.76 14565.02 127.14 o -2 8 1 1383.72 1351.94 29.48 o 0 8 1 11555.36 11924.39 116.95 o 2 8 1 16402.35 16659.52 153.85 o 4 8 1 3478.22 3486.00 54.77 o 6 8 1 783.36 774.96 25.35 o 8 8 1 2648.82 2516.93 47.00 o 10 8 1 16511.00 16198.92 157.43 o 12 8 1 788.25 853.43 24.93 o 14 8 1 547.18 584.22 17.43 o 16 8 1 200.74 226.42 13.24 o 18 8 1 2880.90 2802.13 36.96 o 20 8 1 2356.50 2376.86 49.45 o -19 9 1 8418.88 8337.26 76.18 o -17 9 1 1021.03 1046.65 21.68 o -15 9 1 404.68 441.67 19.71 o -13 9 1 940.17 1023.34 22.87 o -11 9 1 27523.67 27173.20 224.93 o -9 9 1 527.92 534.32 26.80 o -7 9 1 91.32 111.74 18.45 o -5 9 1 2946.83 3005.40 57.75 o -3 9 1 22924.17 23382.96 228.38 o -1 9 1 11192.89 11427.83 129.78 o 1 9 1 1728.57 1732.42 44.28 o 3 9 1 14941.49 14882.42 149.07 o 5 9 1 2269.55 2253.60 47.08 o 7 9 1 8624.79 8475.60 102.19 o 9 9 1 3906.93 3834.88 68.94 o 11 9 1 5813.05 5686.40 73.73 o 13 9 1 416.55 479.08 14.15 o 15 9 1 112.46 124.15 13.49 o 17 9 1 1318.41 1270.19 31.42 o 19 9 1 17.39 46.70 13.29 o -18 10 1 540.45 528.69 18.16 o -16 10 1 7083.94 7043.17 67.61 o -14 10 1 17600.64 17348.20 141.34 o -12 10 1 284.90 300.53 13.83 o -10 10 1 2731.81 2642.85 39.37 o -8 10 1 42689.99 42678.23 363.53 o -6 10 1 9877.61 9959.96 122.00 o -4 10 1 51.52 54.48 22.79 o -2 10 1 13083.01 13385.74 151.46 o 0 10 1 59906.36 61705.15 558.36 o 2 10 1 13.76 67.27 18.97 o 4 10 1 2343.56 2378.62 56.74 o 6 10 1 20783.71 20840.21 219.39 o 8 10 1 20392.89 20046.58 166.47 o 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4127.34 40.10 o 2 12 1 5922.53 5932.32 50.64 o 4 12 1 756.88 808.34 22.43 o 6 12 1 151.50 157.82 10.50 o 8 12 1 1075.17 1129.84 21.50 o 10 12 1 5938.71 5839.53 55.03 o 12 12 1 566.29 588.66 21.42 o 14 12 1 109.76 95.83 14.14 o -15 13 1 488.58 486.95 20.02 o -13 13 1 1232.36 1269.15 24.10 o -11 13 1 5900.55 5872.88 57.44 o -9 13 1 1011.58 1078.78 20.24 o -7 13 1 402.34 429.09 15.26 o -5 13 1 116.50 162.53 10.18 o -3 13 1 4025.69 4039.82 41.22 o -1 13 1 5806.34 5839.08 58.89 o 1 13 1 40.03 54.82 9.72 o 3 13 1 2621.52 2611.92 41.76 o 5 13 1 96.94 141.29 10.65 o 7 13 1 4108.98 4133.53 41.80 o 9 13 1 467.28 460.03 17.70 o 11 13 1 1161.65 1156.94 25.04 o 13 13 1 487.69 521.56 19.55 o -12 14 1 859.96 882.54 21.80 o -10 14 1 2167.85 2171.46 31.78 o -8 14 1 16770.54 16738.72 121.53 o -6 14 1 4601.36 4573.77 43.54 o -4 14 1 795.69 823.01 20.94 o -2 14 1 6039.05 5998.73 52.50 o 0 14 1 21802.35 21730.35 148.01 o 2 14 1 282.20 289.39 13.17 o 4 14 1 2271.96 2328.76 35.30 o 6 14 1 8088.35 8032.04 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