#------------------------------------------------------------------------------ #$Date: 2022-03-16 04:56:31 +0200 (Wed, 16 Mar 2022) $ #$Revision: 273718 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108942.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_2108942 _cell_angle_alpha 90.000 _cell_angle_beta 94.912 _cell_angle_gamma 90.000 _cell_length_a 10.1665 _cell_length_b 9.3374 _cell_length_c 17.5495 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.7801 _cod_data_source_file aw506424Fsup14.hkl _cod_data_source_block 24F _shelx_title ' SIR2014 run in space group P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 267.59 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 28227.01 26040.27 937.67 o 3 0 0 3878.22 3957.53 211.48 o 4 0 0 32.64 51.37 11.36 o 5 0 0 2024.45 2023.89 53.71 o 6 0 0 156.56 253.67 19.96 o 7 0 0 363.36 429.91 22.57 o 8 0 0 109.80 130.04 16.05 o 9 0 0 465.80 421.89 29.04 o 10 0 0 285.01 342.61 28.00 o 11 0 0 51.52 54.99 24.10 o 12 0 0 26.93 52.37 28.45 o 1 1 0 2.04 2.63 1.06 o 2 1 0 2196.47 2175.03 32.91 o 3 1 0 1189.02 1110.52 20.28 o 4 1 0 158.08 205.39 9.68 o 5 1 0 315.13 332.87 14.24 o 6 1 0 236.37 281.00 16.96 o 7 1 0 247.98 252.50 13.18 o 8 1 0 300.24 295.53 14.41 o 9 1 0 984.35 912.90 25.03 o 10 1 0 16.10 22.85 12.89 o 11 1 0 7.76 34.78 18.22 o 12 1 0 0.07 -19.92 19.92 o 0 2 0 24644.21 22540.00 234.76 o 1 2 0 18.71 2.05 1.91 o 2 2 0 1185.27 1129.60 15.82 o 3 2 0 913.53 975.99 15.11 o 4 2 0 149.36 147.79 6.89 o 5 2 0 399.21 373.81 13.03 o 6 2 0 1081.64 1044.85 25.35 o 7 2 0 1201.25 1224.93 27.24 o 8 2 0 1137.08 1192.31 29.02 o 9 2 0 71.16 66.26 10.66 o 10 2 0 921.13 838.56 26.78 o 11 2 0 84.01 77.78 19.22 o 12 2 0 610.76 593.21 36.29 o 1 3 0 327.38 326.31 5.85 o 2 3 0 2733.89 2867.17 30.70 o 3 3 0 477.84 495.23 10.21 o 4 3 0 332.49 375.05 11.95 o 5 3 0 1655.79 1619.58 23.83 o 6 3 0 77.09 72.04 8.00 o 7 3 0 88.38 73.22 7.44 o 8 3 0 2827.36 2720.40 42.98 o 9 3 0 985.88 933.52 32.80 o 10 3 0 3.87 3.71 14.52 o 11 3 0 77.25 108.04 23.81 o 12 3 0 0.07 35.86 37.53 o 0 4 0 80.04 108.23 5.90 o 1 4 0 1586.76 1704.41 18.28 o 2 4 0 8481.29 8683.20 77.17 o 3 4 0 44.44 18.33 4.16 o 4 4 0 960.08 1026.94 16.99 o 5 4 0 2190.23 2183.69 32.64 o 6 4 0 61.93 81.55 8.70 o 7 4 0 6896.29 6858.24 100.57 o 8 4 0 155.27 175.95 17.96 o 9 4 0 72.60 94.86 22.28 o 10 4 0 32.52 126.06 38.31 o 11 4 0 522.81 463.59 33.59 o 12 4 0 947.52 950.22 56.40 o 1 5 0 1868.40 1855.51 23.83 o 2 5 0 592.77 573.02 10.91 o 3 5 0 2782.72 2674.46 32.41 o 4 5 0 6.46 4.04 5.99 o 5 5 0 365.78 386.90 14.15 o 6 5 0 2.63 1.50 7.62 o 7 5 0 684.71 669.47 27.04 o 8 5 0 7.41 15.19 15.95 o 9 5 0 241.45 260.41 29.03 o 10 5 0 9.06 27.13 24.86 o 11 5 0 5.83 7.52 34.26 o 0 6 0 433.38 513.73 19.28 o 1 6 0 32.26 42.96 5.59 o 2 6 0 284.12 318.91 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35.14 40.28 30.71 o 0 10 0 1.47 68.30 41.67 o 1 10 0 3.40 18.13 24.93 o 2 10 0 24.01 84.20 27.82 o 3 10 0 85.38 90.84 23.75 o 4 10 0 25.93 -7.31 26.71 o 5 10 0 0.03 -2.91 35.28 o 6 10 0 15.60 -16.87 25.02 o 7 10 0 49.08 89.78 37.49 o 1 11 0 487.45 524.53 48.31 o 2 11 0 233.32 205.32 41.66 o 3 11 0 883.06 948.34 64.43 o 4 11 0 117.07 103.33 44.92 o 5 11 0 32.23 35.42 65.03 o -12 1 1 49.62 59.21 20.15 o -11 1 1 476.90 375.09 24.28 o -10 1 1 492.20 440.78 22.17 o -9 1 1 148.37 124.80 12.40 o -8 1 1 938.54 866.67 30.21 o -7 1 1 1035.55 1028.13 22.07 o -6 1 1 3.54 2.27 5.58 o -5 1 1 65.46 90.45 7.24 o -4 1 1 46.96 52.17 4.82 o -3 1 1 1720.65 1529.08 20.18 o -2 1 1 100.50 116.40 4.21 o -1 1 1 1405.75 1364.71 14.09 o 0 1 1 3615.47 3523.38 32.91 o 1 1 1 1928.56 1904.76 28.03 o 2 1 1 34229.49 30804.97 474.60 o 3 1 1 1826.25 1796.43 29.28 o 4 1 1 1254.97 1328.52 25.08 o 5 1 1 4076.72 4372.46 72.08 o 6 1 1 500.62 504.85 17.45 o 7 1 1 1340.19 1252.43 30.59 o 8 1 1 205.17 202.44 15.38 o 9 1 1 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6 4 1 275.64 273.23 12.84 o 7 4 1 2735.44 2523.46 43.18 o 8 4 1 346.49 355.77 16.55 o 9 4 1 1156.79 1096.30 29.75 o 10 4 1 177.80 161.92 28.74 o 11 4 1 85.79 136.55 31.26 o 12 4 1 48.66 84.18 35.60 o -11 5 1 82.42 55.65 41.81 o -10 5 1 74.83 41.33 24.47 o -9 5 1 1005.31 1066.30 53.76 o -8 5 1 37.70 57.76 16.85 o -7 5 1 955.43 866.10 24.42 o -6 5 1 100.23 101.65 10.81 o -5 5 1 2127.96 2074.58 31.78 o -4 5 1 413.79 378.03 13.42 o -3 5 1 426.33 442.57 10.91 o -2 5 1 380.79 392.85 10.63 o -1 5 1 113.47 73.30 4.35 o 0 5 1 1843.36 1711.97 23.60 o 1 5 1 576.80 586.88 12.51 o 2 5 1 394.46 364.42 10.08 o 3 5 1 31.17 48.07 5.84 o 4 5 1 1878.55 1988.62 31.62 o 5 5 1 792.86 805.99 16.63 o 6 5 1 3.72 3.11 7.30 o 7 5 1 14.04 37.25 13.53 o 8 5 1 0.23 7.04 18.00 o 9 5 1 73.79 73.97 20.54 o 10 5 1 8.36 33.54 25.60 o 11 5 1 50.16 67.85 35.72 o -11 6 1 6.20 -24.78 35.81 o -10 6 1 123.71 65.91 30.55 o -9 6 1 1.33 -2.83 20.36 o -8 6 1 0.40 0.08 19.90 o -7 6 1 20.69 43.74 11.43 o -6 6 1 7.14 29.26 10.09 o 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205.89 207.14 33.09 o 10 7 1 83.01 91.05 35.64 o -9 8 1 78.09 135.57 33.95 o -8 8 1 52.33 22.27 24.11 o -7 8 1 13.57 41.99 22.53 o -6 8 1 14.12 3.66 24.94 o -5 8 1 149.28 182.32 18.31 o -4 8 1 438.24 472.02 17.89 o -3 8 1 807.00 771.10 23.63 o -2 8 1 1535.59 1507.60 29.35 o -1 8 1 370.52 340.86 16.70 o 0 8 1 54.85 56.82 10.89 o 1 8 1 141.45 163.80 10.04 o 2 8 1 95.19 74.01 9.37 o 3 8 1 382.02 399.03 17.00 o 4 8 1 99.82 90.03 14.13 o 5 8 1 77.51 91.43 16.10 o 6 8 1 36.14 72.08 16.50 o 7 8 1 137.52 119.97 17.40 o 8 8 1 285.21 307.39 30.74 o 9 8 1 631.75 700.68 82.32 o -8 9 1 22.05 99.97 34.26 o -7 9 1 0.58 2.20 25.16 o -6 9 1 1032.75 916.32 36.34 o -5 9 1 10.45 -13.29 15.54 o -4 9 1 0.29 -4.09 17.08 o -3 9 1 52.70 68.80 16.32 o -2 9 1 0.70 -1.47 15.20 o -1 9 1 222.47 220.98 19.15 o 0 9 1 116.53 102.68 17.15 o 1 9 1 17.16 6.83 15.96 o 2 9 1 54.35 71.51 16.13 o 3 9 1 140.97 133.27 14.35 o 4 9 1 6.00 -10.09 20.76 o 5 9 1 47.00 49.35 17.21 o 6 9 1 87.07 116.26 24.11 o 7 9 1 0.41 -3.70 26.18 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o -5 0 2 3986.61 3976.88 80.07 o -4 0 2 9312.56 9125.80 165.93 o -3 0 2 21.30 -2.54 3.59 o -2 0 2 498.11 531.66 11.86 o -1 0 2 6483.53 6231.97 77.89 o 0 0 2 12825.03 11666.70 202.81 o 1 0 2 4508.76 4303.70 76.93 o 2 0 2 2444.01 2296.38 51.82 o 3 0 2 5012.74 5099.50 163.51 o 4 0 2 742.03 719.43 43.07 o 5 0 2 1790.99 1959.62 68.33 o 6 0 2 3.88 4.18 15.25 o 7 0 2 1350.37 1277.73 61.38 o 8 0 2 69.44 70.37 15.63 o 9 0 2 3118.90 3105.41 81.06 o 10 0 2 71.51 43.49 21.31 o 11 0 2 63.19 65.51 22.60 o 12 0 2 59.07 98.16 56.43 o -12 1 2 29.26 54.46 20.76 o -11 1 2 9.86 6.53 15.09 o -10 1 2 324.38 346.40 19.03 o -9 1 2 410.50 403.65 17.97 o -8 1 2 21.50 24.88 8.30 o -7 1 2 154.57 158.22 10.67 o -6 1 2 73.48 61.63 6.59 o -5 1 2 478.72 559.67 14.01 o -4 1 2 2976.16 3117.32 43.63 o -3 1 2 150.36 169.14 5.44 o -2 1 2 1836.32 1780.05 19.48 o -1 1 2 7.06 6.94 1.36 o 0 1 2 1003.85 960.97 11.55 o 1 1 2 9.36 4.63 1.62 o 2 1 2 1116.45 1193.17 28.30 o 3 1 2 0.00 -0.62 2.72 o 4 1 2 162.20 132.92 9.73 o 5 1 2 7.74 9.92 5.04 o 6 1 2 807.73 846.85 22.57 o 7 1 2 41.00 48.35 9.80 o 8 1 2 667.19 645.84 24.57 o 9 1 2 472.97 441.67 19.96 o 10 1 2 312.20 300.67 19.88 o 11 1 2 37.86 53.51 17.47 o 12 1 2 1.88 51.04 29.98 o -12 2 2 112.59 156.47 24.72 o -11 2 2 1.76 7.42 18.56 o -10 2 2 210.55 193.53 17.22 o -9 2 2 0.02 2.15 9.84 o -8 2 2 1010.98 991.80 24.86 o -7 2 2 1.26 -4.70 6.55 o -6 2 2 900.81 967.36 19.71 o -5 2 2 2652.65 2690.58 35.29 o -4 2 2 57.84 46.00 5.19 o -3 2 2 9543.53 9126.43 88.30 o -2 2 2 798.96 809.50 11.41 o -1 2 2 4536.82 4471.43 44.91 o 0 2 2 70.50 81.57 4.10 o 1 2 2 8776.87 8557.04 116.37 o 2 2 2 7979.88 7700.80 112.78 o 3 2 2 4665.28 4718.74 89.69 o 4 2 2 220.12 220.06 11.76 o 5 2 2 687.75 757.85 23.39 o 6 2 2 911.43 1002.15 29.51 o 7 2 2 201.66 177.97 17.42 o 8 2 2 63.88 59.37 9.73 o 9 2 2 753.52 687.53 34.23 o 10 2 2 39.40 29.00 19.74 o 11 2 2 20.10 1.20 19.51 o 12 2 2 237.72 257.78 29.52 o -12 3 2 10.55 65.08 35.87 o -11 3 2 0.86 -10.07 18.05 o -10 3 2 79.66 79.66 27.01 o 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