#------------------------------------------------------------------------------ #$Date: 2023-05-06 13:24:30 +0300 (Sat, 06 May 2023) $ #$Revision: 283569 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/21/2312106.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_2312106 _cell_angle_alpha 90.000 _cell_angle_beta 99.209 _cell_angle_gamma 90.000 _cell_length_a 11.5663 _cell_length_b 15.4045 _cell_length_c 22.8256 _exptl_crystal_F_000 1536.00 _reflns_d_resolution_high 0.8222 _cod_data_source_file wm5675Isup2.hkl _cod_data_source_block I _shelx_title ' wa2544 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 331.17 _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 42882.27 41083.96 460.13 o 3 0 0 74.87 129.60 75.08 o 4 0 0 56.39 165.83 64.06 o 5 0 0 52.36 103.25 65.65 o 6 0 0 607.41 451.50 67.70 o 7 0 0 306.53 354.61 65.77 o 8 0 0 16528.85 14595.49 155.50 o 9 0 0 4.20 62.81 56.22 o 10 0 0 6750.69 6563.02 105.63 o 11 0 0 0.30 23.51 52.02 o 12 0 0 1013.83 1067.13 67.92 o 13 0 0 196.96 161.63 62.24 o 2 1 0 82.70 71.78 55.68 o 3 1 0 23.09 16.92 45.82 o 4 1 0 3026.54 3446.44 157.26 o 5 1 0 7.24 13.14 46.00 o 6 1 0 207.93 215.07 51.96 o 7 1 0 3798.84 3442.36 365.06 o 8 1 0 16.67 56.50 41.72 o 9 1 0 604.12 572.89 44.41 o 10 1 0 92.49 104.62 40.90 o 11 1 0 231.26 194.74 39.37 o 12 1 0 218.41 267.07 43.09 o 13 1 0 3970.87 3937.04 69.84 o 2 2 0 316.16 338.35 41.24 o 3 2 0 6718.13 6559.77 109.74 o 4 2 0 135.82 122.90 40.82 o 5 2 0 989.96 920.45 53.98 o 6 2 0 58.21 59.43 43.05 o 7 2 0 1.13 39.73 40.30 o 8 2 0 61.25 78.14 41.77 o 9 2 0 175.58 220.98 42.55 o 10 2 0 60.73 61.60 38.82 o 11 2 0 582.80 628.45 36.30 o 12 2 0 6.88 30.62 34.88 o 13 2 0 201.69 214.14 43.87 o 1 3 0 4414.78 3941.77 83.06 o 2 3 0 9474.49 9016.83 105.83 o 3 3 0 12792.89 12341.64 138.91 o 4 3 0 3806.15 3794.31 108.25 o 5 3 0 1871.12 1919.03 63.61 o 6 3 0 200.22 250.87 45.22 o 7 3 0 1511.19 1543.78 44.62 o 8 3 0 3862.27 4009.72 68.51 o 9 3 0 53.47 26.24 43.44 o 10 3 0 3108.47 3149.34 51.66 o 11 3 0 1748.57 1578.98 51.47 o 12 3 0 136.71 187.89 35.56 o 13 3 0 157.86 176.39 36.00 o 0 4 0 519.83 324.04 54.85 o 1 4 0 810.53 796.25 45.61 o 2 4 0 22618.72 22794.89 372.27 o 3 4 0 2282.47 2200.44 55.84 o 4 4 0 2968.96 3077.53 72.35 o 5 4 0 369.51 359.13 37.75 o 6 4 0 1339.26 1350.84 54.58 o 7 4 0 254.52 257.89 35.06 o 8 4 0 1849.49 1716.17 43.83 o 9 4 0 4.35 -15.02 36.16 o 10 4 0 10850.12 10738.43 94.69 o 11 4 0 95.29 124.33 41.38 o 12 4 0 696.80 617.92 47.13 o 13 4 0 44.94 83.10 33.81 o 1 5 0 7172.67 7635.56 128.04 o 2 5 0 2478.62 2433.08 57.89 o 3 5 0 30490.16 29376.44 185.87 o 4 5 0 721.94 752.34 41.12 o 5 5 0 43.38 101.63 33.80 o 6 5 0 100.69 113.03 33.56 o 7 5 0 4430.10 4631.15 56.81 o 8 5 0 6.04 32.92 33.07 o 9 5 0 6713.86 5994.83 78.67 o 10 5 0 92.19 117.88 36.59 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425.90 454.36 31.70 o 6 8 0 2774.35 2802.29 59.67 o 7 8 0 35.33 71.11 35.49 o 8 8 0 7128.88 7315.94 79.87 o 9 8 0 402.16 404.44 45.58 o 10 8 0 1180.00 1122.07 50.74 o 11 8 0 343.59 321.53 51.25 o 12 8 0 960.28 996.01 50.92 o 1 9 0 9679.28 9844.96 248.13 o 2 9 0 25.00 68.67 27.93 o 3 9 0 377.30 530.79 30.83 o 4 9 0 48.41 81.45 34.72 o 5 9 0 4955.40 4958.92 80.47 o 6 9 0 17.02 79.51 28.36 o 7 9 0 10822.65 10699.73 125.91 o 8 9 0 688.99 641.89 48.29 o 9 9 0 80.22 92.25 33.24 o 10 9 0 270.17 218.30 34.45 o 11 9 0 1071.98 1016.34 41.26 o 12 9 0 7.50 25.27 39.74 o 0 10 0 35.68 70.06 41.66 o 1 10 0 1699.35 1755.44 40.13 o 2 10 0 3390.83 3501.98 194.57 o 3 10 0 395.59 356.21 34.66 o 4 10 0 78.04 79.27 29.10 o 5 10 0 786.21 816.82 48.37 o 6 10 0 505.48 516.40 33.08 o 7 10 0 3877.11 3998.80 65.81 o 8 10 0 3050.48 2923.60 66.17 o 9 10 0 17.88 133.15 48.29 o 10 10 0 20.26 44.57 34.56 o 11 10 0 255.12 257.57 45.18 o 1 11 0 106.92 88.30 33.20 o 2 11 0 37.01 53.86 29.00 o 3 11 0 0.11 10.93 28.35 o 4 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o 6 14 0 231.86 282.88 30.46 o 7 14 0 121.80 177.38 33.61 o 8 14 0 9.19 22.30 34.94 o 9 14 0 218.52 287.02 47.13 o 1 15 0 51.56 34.42 29.51 o 2 15 0 1862.01 1847.85 43.30 o 3 15 0 16.74 13.68 30.71 o 4 15 0 1402.86 1455.74 51.96 o 5 15 0 80.51 140.20 36.91 o 6 15 0 2.99 17.70 29.79 o 7 15 0 1.83 28.55 30.64 o 8 15 0 1299.98 1316.95 44.12 o 0 16 0 615.69 644.94 67.36 o 1 16 0 1407.61 1434.36 44.15 o 2 16 0 2211.69 2346.70 45.41 o 3 16 0 18.95 43.47 29.65 o 4 16 0 386.53 404.49 37.84 o 5 16 0 1998.91 1934.54 94.31 o 6 16 0 104.10 93.56 29.58 o 7 16 0 94.61 87.54 32.27 o 1 17 0 1749.13 1609.60 43.95 o 2 17 0 5.79 12.03 35.78 o 3 17 0 181.19 162.43 33.37 o 4 17 0 0.07 9.14 34.29 o 5 17 0 605.19 563.69 43.84 o 0 18 0 95.66 107.83 40.22 o 1 18 0 23.46 49.83 31.22 o 2 18 0 1847.26 1740.51 47.40 o 3 18 0 1.12 24.70 35.78 o -13 1 1 5302.42 5029.91 111.26 o -12 1 1 16.20 29.59 40.14 o -11 1 1 168.94 139.53 38.95 o -10 1 1 230.91 276.20 77.35 o -9 1 1 985.09 954.25 75.31 o -8 1 1 1312.96 1313.20 51.13 o -7 1 1 318.81 278.15 45.26 o -6 1 1 161.19 165.29 44.03 o -5 1 1 5266.85 5870.67 117.96 o -4 1 1 711.23 858.68 44.35 o -3 1 1 90.70 75.95 45.03 o -2 1 1 68.44 74.34 54.05 o 2 1 1 435.30 445.40 54.67 o 3 1 1 67.51 127.89 46.76 o 4 1 1 3633.33 3729.55 111.31 o 5 1 1 7637.77 7376.63 137.89 o 6 1 1 5855.10 6615.53 178.38 o 7 1 1 6370.62 6762.79 659.93 o 8 1 1 551.86 526.18 45.62 o 9 1 1 407.66 440.58 46.55 o 10 1 1 1514.94 1424.96 62.64 o 11 1 1 103.39 88.64 39.30 o 12 1 1 15.12 73.37 40.95 o 13 1 1 811.49 799.37 39.80 o -13 2 1 93.22 165.39 35.94 o -12 2 1 520.95 462.42 37.66 o -11 2 1 15.57 7.50 40.03 o -10 2 1 116.14 141.12 39.31 o -9 2 1 98.85 109.50 39.92 o -8 2 1 63.25 82.09 45.55 o -7 2 1 331.45 392.61 56.79 o -6 2 1 568.06 427.25 46.20 o -5 2 1 127.01 160.59 45.18 o -4 2 1 1048.68 1221.48 54.37 o -3 2 1 13.98 25.10 41.11 o -2 2 1 19353.82 19736.12 205.28 o -1 2 1 1383.57 1135.28 123.35 o 1 2 1 111.54 124.49 82.80 o 2 2 1 5105.43 4906.67 77.59 o 3 2 1 201.38 136.85 39.32 o 4 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