#------------------------------------------------------------------------------ #$Date: 2021-06-09 08:19:29 +0300 (Wed, 09 Jun 2021) $ #$Revision: 266287 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/38/2243850.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_2243850 _cell_angle_alpha 90.000 _cell_angle_beta 90.948 _cell_angle_gamma 90.000 _cell_length_a 6.9762 _cell_length_b 22.8063 _cell_length_c 8.0394 _exptl_crystal_F_000 664.00 _reflns_d_resolution_high 0.6916 _cod_data_source_file cq2042Isup2.hkl _cod_data_source_block I _shelx_title ' s21_a01sad in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 263.96 _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 69676.68 72636.83 2055.27 o 4 0 0 52914.52 60820.85 1736.09 o 6 0 0 2640.52 2684.68 121.95 o 8 0 0 4824.36 5555.12 250.82 o 1 1 0 9742.09 8186.14 153.20 o 2 1 0 532.43 438.60 14.46 o 3 1 0 4456.84 4104.38 89.97 o 4 1 0 879.00 959.26 32.88 o 5 1 0 3125.84 3152.65 81.59 o 6 1 0 152.77 167.52 19.38 o 7 1 0 825.48 931.40 58.38 o 8 1 0 254.10 702.03 110.85 o 9 1 0 546.00 685.51 67.65 o 0 2 0 14660.82 24389.73 963.17 o 1 2 0 6.14 -1.71 1.71 o 2 2 0 773.19 755.24 21.40 o 3 2 0 0.99 -2.92 2.92 o 4 2 0 4810.18 4188.06 96.16 o 5 2 0 0.18 -5.01 5.94 o 6 2 0 10.18 17.03 15.95 o 7 2 0 0.00 225.80 73.90 o 8 2 0 925.49 1121.80 75.05 o 9 2 0 6.08 26.01 21.75 o 1 3 0 9527.13 8345.19 171.78 o 2 3 0 203.41 165.07 9.72 o 3 3 0 5843.43 5489.93 127.25 o 4 3 0 103.80 94.70 10.82 o 5 3 0 2573.66 2614.66 75.13 o 6 3 0 142.78 184.92 25.25 o 7 3 0 990.85 1051.97 61.76 o 8 3 0 77.08 424.10 98.14 o 9 3 0 329.03 341.47 42.45 o 0 4 0 33308.77 62273.34 1741.40 o 1 4 0 146.97 113.26 7.55 o 2 4 0 36777.93 34314.12 650.27 o 3 4 0 104.02 128.69 11.78 o 4 4 0 6222.68 6011.79 140.52 o 5 4 0 174.98 231.92 18.40 o 6 4 0 4186.70 4585.85 134.80 o 7 4 0 36.94 388.63 138.23 o 8 4 0 644.40 852.58 63.49 o 9 4 0 60.62 76.36 25.67 o 1 5 0 9371.10 8550.31 204.48 o 2 5 0 32.93 18.75 3.97 o 3 5 0 6958.38 6753.48 142.68 o 4 5 0 200.18 202.37 15.97 o 5 5 0 2259.25 2213.69 67.49 o 6 5 0 3.14 28.98 11.85 o 7 5 0 1431.13 1606.85 84.72 o 8 5 0 149.14 157.98 31.38 o 9 5 0 251.92 317.87 38.70 o 0 6 0 8718.56 12161.47 350.99 o 1 6 0 474.18 470.06 24.15 o 2 6 0 56095.61 57840.12 1156.25 o 3 6 0 55.94 77.73 8.65 o 4 6 0 1158.92 1229.50 44.76 o 5 6 0 324.57 378.92 24.48 o 6 6 0 6675.62 7114.91 189.75 o 7 6 0 38.05 268.53 82.74 o 8 6 0 33.05 21.15 20.44 o 9 6 0 64.09 100.93 25.32 o 1 7 0 6090.31 5419.77 134.80 o 2 7 0 134.83 121.74 11.79 o 3 7 0 4148.41 3955.06 92.71 o 4 7 0 202.60 221.36 17.38 o 5 7 0 1530.63 1727.92 64.45 o 6 7 0 199.36 309.65 28.57 o 7 7 0 1284.53 1443.58 85.10 o 8 7 0 64.77 108.18 24.50 o 9 7 0 243.96 286.42 42.11 o 0 8 0 48.87 62.90 11.94 o 1 8 0 468.40 516.63 38.93 o 2 8 0 21301.34 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11 0 459.82 451.96 78.12 o 0 12 0 3245.51 3484.18 131.53 o 1 12 0 2.20 8.16 6.39 o 2 12 0 1245.56 1303.05 48.32 o 3 12 0 646.10 788.65 37.59 o 4 12 0 2149.81 2262.10 69.46 o 5 12 0 96.75 94.75 17.98 o 6 12 0 60.31 55.44 15.69 o 7 12 0 309.41 431.88 41.93 o 8 12 0 613.59 812.78 69.68 o 9 12 0 16.76 72.02 51.83 o 1 13 0 4183.66 4720.73 137.91 o 2 13 0 0.09 6.45 6.75 o 3 13 0 2040.14 2244.12 71.60 o 4 13 0 0.14 -1.03 8.31 o 5 13 0 2073.12 2182.34 89.97 o 6 13 0 26.74 16.42 14.86 o 7 13 0 551.31 592.53 48.90 o 8 13 0 0.89 171.52 106.11 o 9 13 0 584.82 568.21 117.21 o 0 14 0 27575.11 39734.04 1428.94 o 1 14 0 78.23 138.88 14.40 o 2 14 0 945.85 1178.19 60.06 o 3 14 0 753.54 992.00 44.79 o 4 14 0 9469.43 9585.82 260.84 o 5 14 0 54.14 31.45 14.26 o 6 14 0 55.84 46.51 14.80 o 7 14 0 342.35 464.75 42.07 o 8 14 0 1714.84 1804.50 131.66 o 9 14 0 23.45 10.05 155.16 o 1 15 0 2852.49 3176.06 130.80 o 2 15 0 44.07 42.52 9.59 o 3 15 0 1593.07 1853.94 63.08 o 4 15 0 356.12 406.20 34.22 o 5 15 0 1175.32 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20.15 o 7 19 0 755.11 726.17 68.52 o 8 19 0 29.50 49.15 74.06 o 0 20 0 241.22 278.52 36.08 o 1 20 0 475.81 748.30 66.13 o 2 20 0 4602.31 5285.17 211.95 o 3 20 0 13.59 19.05 12.06 o 4 20 0 84.77 87.09 19.85 o 5 20 0 414.83 484.28 47.35 o 6 20 0 1423.94 1689.39 108.05 o 7 20 0 1.34 35.48 43.14 o 1 21 0 513.20 698.40 66.22 o 2 21 0 4.40 -11.56 11.56 o 3 21 0 536.47 567.81 41.99 o 4 21 0 0.43 1.46 18.25 o 5 21 0 354.16 322.83 43.96 o 6 21 0 8.18 25.68 23.86 o 7 21 0 454.77 527.68 65.90 o 0 22 0 2.33 23.28 13.63 o 1 22 0 243.99 337.20 40.48 o 2 22 0 3826.30 4319.14 290.80 o 3 22 0 60.10 35.99 14.72 o 4 22 0 8.94 -10.77 14.14 o 5 22 0 125.15 114.07 35.26 o 6 22 0 1422.14 1469.20 102.99 o 7 22 0 4.89 -11.44 47.86 o 1 23 0 631.78 928.64 99.46 o 2 23 0 34.21 17.63 13.84 o 3 23 0 321.71 331.83 34.40 o 4 23 0 0.04 10.32 18.14 o 5 23 0 489.37 493.98 56.02 o 6 23 0 70.86 141.71 37.02 o 7 23 0 185.61 260.92 64.04 o 0 24 0 4.40 19.62 21.04 o 1 24 0 3.20 -2.21 14.56 o 2 24 0 13.67 25.76 15.78 o 3 24 0 7.84 15.13 20.07 o 4 24 0 29.62 37.77 24.49 o 5 24 0 7.21 43.96 22.36 o 6 24 0 92.60 162.84 61.67 o 1 25 0 655.76 983.39 128.52 o 2 25 0 2.40 2.54 13.04 o 3 25 0 240.07 250.51 37.08 o 4 25 0 56.39 70.12 27.25 o 5 25 0 554.39 597.45 64.26 o 6 25 0 2.22 -12.76 40.36 o 0 26 0 2014.97 2552.47 179.22 o 1 26 0 139.63 172.93 31.59 o 2 26 0 8.50 49.68 20.17 o 3 26 0 147.83 182.37 32.55 o 4 26 0 1203.76 1232.95 90.62 o 5 26 0 35.59 48.12 33.73 o 6 26 0 17.14 45.74 48.55 o 1 27 0 244.52 331.01 48.83 o 2 27 0 9.74 36.07 21.68 o 3 27 0 126.40 190.30 47.62 o 4 27 0 12.64 -22.29 23.89 o 5 27 0 311.11 296.95 55.74 o 0 28 0 2794.88 3277.33 247.87 o 1 28 0 239.44 305.29 39.16 o 2 28 0 2.79 23.09 23.61 o 3 28 0 129.46 111.72 40.80 o 4 28 0 1562.49 1366.35 160.63 o 5 28 0 95.67 115.13 114.52 o 1 29 0 360.43 467.53 56.16 o 2 29 0 9.99 32.03 23.95 o 3 29 0 315.26 406.96 82.09 o 4 29 0 0.01 -11.58 122.51 o 0 30 0 435.03 536.68 102.92 o 1 30 0 42.70 100.58 46.01 o 2 30 0 16.11 -15.63 85.77 o 3 30 0 12.00 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