#------------------------------------------------------------------------------ #$Date: 2025-04-09 05:10:28 +0300 (Wed, 09 Apr 2025) $ #$Revision: 299230 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/28/2312807.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_2312807 _cell_angle_alpha 90.000 _cell_angle_beta 102.051 _cell_angle_gamma 90.000 _cell_length_a 15.3245 _cell_length_b 19.7187 _cell_length_c 10.2687 _exptl_crystal_F_000 1272.00 _reflns_d_resolution_high 0.7425 _cod_data_source_file eq30222sup3.hkl _cod_data_source_block 2 _shelx_title ' SIR2014 run in space group P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 238.70 _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 7.34 -0.47 1.67 o 3 0 0 567.96 619.42 22.37 o 4 0 0 3740.62 3461.95 65.12 o 5 0 0 14.68 99.97 11.80 o 6 0 0 1459.44 1496.90 43.79 o 7 0 0 492.29 435.31 34.36 o 8 0 0 11723.45 12237.49 279.45 o 9 0 0 4385.19 4402.59 101.11 o 10 0 0 1.78 0.23 6.78 o 11 0 0 1070.23 1197.46 75.79 o 12 0 0 735.16 705.12 62.05 o 13 0 0 596.52 574.35 58.24 o 14 0 0 12.56 19.66 17.09 o 15 0 0 58.24 70.90 23.98 o 16 0 0 280.78 389.82 57.72 o 17 0 0 91.57 97.30 27.60 o 18 0 0 941.50 1103.01 99.90 o 19 0 0 70.42 69.64 27.22 o 2 1 0 3.09 5.60 1.54 o 3 1 0 6842.96 6395.06 127.15 o 4 1 0 5060.69 4718.66 57.41 o 5 1 0 10042.77 10025.51 125.57 o 6 1 0 453.56 446.95 18.31 o 7 1 0 2988.39 3002.85 71.39 o 8 1 0 208.65 221.98 20.96 o 9 1 0 160.06 150.76 13.50 o 10 1 0 938.85 803.34 33.79 o 11 1 0 1.40 2.90 7.32 o 12 1 0 2643.93 2663.07 87.31 o 13 1 0 4435.43 4664.97 177.58 o 14 1 0 158.89 117.59 27.60 o 15 1 0 737.99 838.33 53.89 o 16 1 0 50.02 22.41 12.69 o 17 1 0 9.61 14.70 11.02 o 18 1 0 1.36 17.85 26.93 o 19 1 0 43.27 -0.65 21.24 o 2 2 0 1570.74 1739.20 24.50 o 3 2 0 99.39 173.52 6.09 o 4 2 0 8289.62 8391.76 98.64 o 5 2 0 4293.20 4495.58 52.47 o 6 2 0 147.13 190.65 10.30 o 7 2 0 197.35 224.79 14.43 o 8 2 0 83.92 101.87 12.02 o 9 2 0 20.92 27.86 8.48 o 10 2 0 422.41 366.40 22.80 o 11 2 0 132.56 147.29 19.70 o 12 2 0 30.50 23.04 10.78 o 13 2 0 16.63 60.59 40.45 o 14 2 0 1530.61 1593.44 72.01 o 15 2 0 1.84 9.73 10.00 o 16 2 0 172.11 184.86 26.91 o 17 2 0 153.94 165.66 26.87 o 18 2 0 14.93 45.26 44.62 o 19 2 0 3.69 -16.99 19.20 o 1 3 0 2317.92 2302.05 45.72 o 2 3 0 8107.45 7960.36 126.79 o 3 3 0 37.64 63.61 4.30 o 4 3 0 482.58 359.47 8.95 o 5 3 0 30.31 48.34 4.36 o 6 3 0 3581.61 3691.27 53.21 o 7 3 0 1.62 15.58 4.14 o 8 3 0 4880.92 4598.90 113.31 o 9 3 0 840.89 833.84 45.06 o 10 3 0 135.44 139.17 13.99 o 11 3 0 516.09 443.64 32.07 o 12 3 0 1544.11 1463.16 63.22 o 13 3 0 84.02 112.09 20.61 o 14 3 0 26.13 23.60 12.58 o 15 3 0 272.62 276.44 32.31 o 16 3 0 328.07 347.58 46.62 o 17 3 0 4.10 14.55 11.73 o 18 3 0 118.27 106.94 43.50 o 19 3 0 158.37 221.22 43.73 o 0 4 0 46796.12 45676.71 550.72 o 1 4 0 5507.04 4963.60 63.87 o 2 4 0 69.70 55.25 4.27 o 3 4 0 2760.14 2814.60 36.21 o 4 4 0 919.23 876.51 22.73 o 5 4 0 1382.43 1327.17 25.80 o 6 4 0 152.73 132.57 11.75 o 7 4 0 826.29 753.77 26.01 o 8 4 0 238.65 253.38 20.77 o 9 4 0 79.94 46.23 25.92 o 10 4 0 39.30 25.36 6.86 o 11 4 0 1590.91 1580.95 62.82 o 12 4 0 29.65 18.59 10.20 o 13 4 0 184.75 160.23 22.07 o 14 4 0 142.06 131.99 19.51 o 15 4 0 17.24 6.34 12.82 o 16 4 0 128.66 93.84 19.10 o 17 4 0 121.24 110.46 23.07 o 18 4 0 2.09 -1.51 11.52 o 19 4 0 0.46 -3.71 14.67 o 1 5 0 13.39 32.65 3.48 o 2 5 0 47746.36 47402.10 413.75 o 3 5 0 170.93 250.35 8.76 o 4 5 0 802.56 883.99 14.93 o 5 5 0 2066.41 2014.87 33.59 o 6 5 0 4470.37 4532.11 81.52 o 7 5 0 3875.62 3981.80 84.77 o 8 5 0 52.72 88.50 12.97 o 9 5 0 3234.65 3041.01 68.76 o 10 5 0 416.82 395.15 24.11 o 11 5 0 213.04 225.60 38.85 o 12 5 0 2653.94 2477.44 83.85 o 13 5 0 1528.74 1554.19 68.30 o 14 5 0 51.93 40.35 12.68 o 15 5 0 290.86 281.11 31.22 o 16 5 0 71.26 50.93 14.48 o 17 5 0 96.35 110.43 21.78 o 18 5 0 30.53 19.79 12.96 o 19 5 0 3.12 -10.54 14.76 o 0 6 0 9806.44 11231.25 369.44 o 1 6 0 352.58 486.37 12.71 o 2 6 0 1610.88 1504.21 28.47 o 3 6 0 3932.96 4214.78 76.58 o 4 6 0 892.02 976.25 30.06 o 5 6 0 5191.38 5212.42 71.35 o 6 6 0 1993.87 1931.19 52.03 o 7 6 0 187.53 137.76 10.68 o 8 6 0 1048.12 989.96 28.33 o 9 6 0 140.59 161.60 15.32 o 10 6 0 34.58 17.37 8.41 o 11 6 0 0.49 9.41 11.35 o 12 6 0 0.07 22.90 11.06 o 13 6 0 1.28 -7.97 15.64 o 14 6 0 425.34 434.38 37.28 o 15 6 0 255.10 217.73 27.23 o 16 6 0 67.37 61.85 23.04 o 17 6 0 609.61 636.32 51.05 o 18 6 0 45.33 52.40 16.41 o 19 6 0 17.70 5.98 12.71 o 1 7 0 5183.24 5755.44 57.78 o 2 7 0 1681.78 1950.99 33.30 o 3 7 0 7.79 9.82 3.18 o 4 7 0 0.74 7.07 4.01 o 5 7 0 14.75 21.20 3.20 o 6 7 0 15.12 10.18 4.07 o 7 7 0 352.70 299.29 13.79 o 8 7 0 529.55 485.77 19.08 o 9 7 0 1537.64 1470.86 46.24 o 10 7 0 6.68 5.89 7.32 o 11 7 0 743.16 804.08 60.65 o 12 7 0 429.45 434.17 34.22 o 13 7 0 326.45 344.60 32.06 o 14 7 0 58.77 35.46 11.31 o 15 7 0 13.54 23.95 12.78 o 16 7 0 3.05 0.14 8.98 o 17 7 0 9.36 5.92 10.51 o 18 7 0 110.77 70.62 24.54 o 19 7 0 0.01 -20.19 20.25 o 0 8 0 1274.84 1360.32 40.72 o 1 8 0 635.64 513.79 12.08 o 2 8 0 1661.26 1496.65 29.56 o 3 8 0 3395.03 3421.99 58.31 o 4 8 0 5379.79 6011.84 177.76 o 5 8 0 41.62 63.96 8.27 o 6 8 0 1114.28 907.33 37.43 o 7 8 0 917.84 986.08 33.32 o 8 8 0 18.89 18.55 4.98 o 9 8 0 17.90 13.16 4.61 o 10 8 0 571.54 496.61 33.21 o 11 8 0 63.04 74.21 14.96 o 12 8 0 321.49 329.11 30.41 o 13 8 0 2850.71 2896.21 97.24 o 14 8 0 451.75 419.38 36.89 o 15 8 0 42.49 65.36 15.88 o 16 8 0 90.16 67.40 18.81 o 17 8 0 85.92 71.67 28.31 o 18 8 0 2.11 44.70 21.20 o 19 8 0 9.19 12.45 15.61 o 1 9 0 1322.52 1344.77 22.00 o 2 9 0 1032.50 912.74 26.84 o 3 9 0 68.66 71.47 10.75 o 4 9 0 814.67 879.73 51.04 o 5 9 0 475.89 332.49 20.93 o 6 9 0 653.90 593.51 32.53 o 7 9 0 971.06 893.67 35.01 o 8 9 0 2263.37 2097.66 53.88 o 9 9 0 1164.10 1180.99 35.07 o 10 9 0 0.23 -10.36 10.36 o 11 9 0 1468.62 1412.22 60.73 o 12 9 0 69.69 69.03 14.04 o 13 9 0 45.51 27.91 11.14 o 14 9 0 302.36 296.46 31.26 o 15 9 0 21.24 -0.13 12.68 o 16 9 0 8.39 -15.42 15.42 o 17 9 0 2.41 -1.11 11.24 o 18 9 0 2.94 -16.56 16.56 o 0 10 0 2365.28 2434.71 55.05 o 1 10 0 5568.86 5524.18 70.59 o 2 10 0 5768.83 6023.64 86.70 o 3 10 0 1134.96 1188.47 63.23 o 4 10 0 3192.90 3247.39 61.50 o 5 10 0 717.71 682.79 35.30 o 6 10 0 877.04 1006.69 36.85 o 7 10 0 2079.48 2130.85 101.77 o 8 10 0 69.99 63.37 6.97 o 9 10 0 101.81 64.59 21.02 o 10 10 0 835.30 800.54 68.74 o 11 10 0 1037.39 1146.17 53.97 o 12 10 0 11.57 24.78 40.40 o 13 10 0 61.76 50.83 12.82 o 14 10 0 32.47 20.38 10.03 o 15 10 0 25.85 12.83 20.79 o 16 10 0 77.80 86.82 26.87 o 17 10 0 368.57 407.92 41.09 o 18 10 0 158.23 204.96 39.10 o 1 11 0 21.80 32.90 4.31 o 2 11 0 205.83 275.10 16.53 o 3 11 0 18.32 78.91 18.14 o 4 11 0 1.50 10.60 9.17 o 5 11 0 3561.83 3919.12 138.63 o 6 11 0 2873.14 3120.23 169.71 o 7 11 0 37.59 56.76 17.60 o 8 11 0 1074.26 1083.03 75.45 o 9 11 0 304.51 337.15 44.56 o 10 11 0 15.53 17.13 13.37 o 11 11 0 996.61 1096.76 85.51 o 12 11 0 0.06 -6.79 20.50 o 13 11 0 399.38 458.07 59.86 o 14 11 0 126.29 170.02 39.47 o 15 11 0 100.53 77.63 32.06 o 16 11 0 218.13 225.04 46.44 o 0 12 0 158.96 338.17 22.94 o 1 12 0 1210.33 1076.03 24.06 o 2 12 0 2136.01 2300.28 57.02 o 3 12 0 802.48 901.57 42.23 o 4 12 0 434.02 478.79 44.99 o 5 12 0 98.01 128.53 17.57 o 6 12 0 1058.31 1185.00 59.67 o 7 12 0 20.44 22.75 9.66 o 8 12 0 128.77 114.03 25.72 o 9 12 0 24.19 35.82 16.69 o 10 12 0 199.70 268.83 40.47 o 11 12 0 75.79 46.47 21.08 o 12 12 0 4.36 -8.07 18.01 o 13 12 0 20.21 1.69 19.61 o 14 12 0 11.66 3.68 20.81 o 15 12 0 290.02 355.43 59.21 o 16 12 0 1.12 -24.64 25.62 o 1 13 0 1.72 10.59 5.02 o 2 13 0 59.36 75.59 6.07 o 3 13 0 1680.27 1729.35 52.65 o 4 13 0 83.41 74.53 13.74 o 5 13 0 148.71 216.59 22.72 o 6 13 0 371.39 384.00 30.84 o 7 13 0 23.70 15.12 8.67 o 8 13 0 274.92 290.97 41.00 o 9 13 0 330.32 436.72 51.26 o 10 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440.61 415.65 14.68 o 4 8 3 281.67 288.99 11.76 o 5 8 3 340.46 370.69 17.25 o 6 8 3 953.67 895.91 31.79 o 7 8 3 0.72 12.17 5.93 o 8 8 3 41.38 37.49 8.65 o 9 8 3 878.66 817.40 37.08 o 10 8 3 183.64 165.80 16.47 o 11 8 3 34.69 43.33 10.16 o 12 8 3 0.32 6.54 7.04 o 13 8 3 117.57 72.05 18.85 o 14 8 3 149.21 177.44 29.15 o 15 8 3 56.56 64.51 18.39 o 16 8 3 23.48 9.94 12.08 o -17 9 3 342.01 326.79 57.59 o -16 9 3 104.54 130.73 35.31 o -15 9 3 12.53 57.60 27.07 o -14 9 3 4.38 14.26 8.72 o -13 9 3 366.48 379.51 31.81 o -12 9 3 112.17 114.25 37.49 o -11 9 3 1128.44 1280.13 93.91 o -10 9 3 1434.03 1789.77 244.94 o -9 9 3 280.14 343.84 31.22 o -8 9 3 501.96 563.39 17.94 o -7 9 3 1927.54 2277.44 38.88 o -6 9 3 327.69 374.97 15.35 o -5 9 3 700.38 754.03 41.92 o -4 9 3 32.90 18.69 8.62 o -3 9 3 4399.27 4754.70 72.36 o -2 9 3 1.65 4.83 3.04 o -1 9 3 926.46 903.15 28.30 o 0 9 3 228.24 184.27 7.53 o 1 9 3 1263.43 1270.68 23.99 o 2 9 3 124.51 93.78 6.51 o 3 9 3 2761.64 2620.00 51.48 o 4 9 3 68.65 50.57 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