#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:30:12 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199131 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/21/2242158.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_2242158 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.9905 _cell_length_b 12.9905 _cell_length_c 29.9420 _exptl_crystal_F_000 2079.91 _reflns_d_resolution_high 0.8452 _cod_data_source_file wm5386Isup2.hkl _cod_data_source_block I _shelx_title ' w P 41 21 2 R = 0.07' _shelx_refln_list_code 4 _shelx_f_calc_maximum 263.68 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y+1/2, x+1/2, z+1/4' '-x, -y, z+1/2' 'y+1/2, -x+1/2, z+3/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-x+1/2, y+1/2, -z+1/4' '-y, -x, -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 1 2 0 18040.29 14102.03 494.62 o 2 2 0 60837.61 44804.13 628.00 o 1 3 0 4932.87 3417.57 127.59 o 2 3 0 5846.12 7603.45 74.45 o 3 3 0 670.91 879.48 38.90 o 0 4 0 34.64 7.14 19.45 o 1 4 0 1029.87 862.85 57.43 o 2 4 0 1986.92 1579.24 26.60 o 3 4 0 1713.38 1423.68 119.95 o 4 4 0 28883.68 32362.44 766.71 o 1 5 0 20.55 4.50 20.03 o 2 5 0 231.24 275.23 16.92 o 3 5 0 231.09 336.32 18.97 o 4 5 0 3733.24 4064.00 49.94 o 5 5 0 1937.83 2501.35 91.93 o 0 6 0 291.63 368.10 60.55 o 1 6 0 3296.35 3501.70 288.76 o 2 6 0 8992.60 9608.15 550.08 o 3 6 0 1453.18 1629.19 88.11 o 4 6 0 294.34 280.48 22.58 o 5 6 0 367.07 441.29 25.37 o 6 6 0 1935.56 2016.23 81.51 o 1 7 0 791.81 980.36 110.69 o 2 7 0 3277.05 3832.05 157.12 o 3 7 0 662.20 717.03 71.67 o 4 7 0 688.88 622.50 41.91 o 5 7 0 74.98 66.45 25.24 o 6 7 0 1534.61 1690.55 77.23 o 7 7 0 4.32 24.78 48.86 o 0 8 0 1590.29 1398.84 114.62 o 1 8 0 17.49 19.62 17.23 o 2 8 0 151.67 183.50 21.26 o 3 8 0 401.62 339.00 40.41 o 4 8 0 435.30 342.10 29.87 o 5 8 0 126.38 123.64 23.73 o 6 8 0 1.09 -10.04 24.55 o 7 8 0 408.85 398.05 33.20 o 8 8 0 1081.09 1057.09 71.32 o 1 9 0 0.00 -8.22 19.68 o 2 9 0 0.06 -4.48 20.96 o 3 9 0 134.68 119.31 29.13 o 4 9 0 41.40 60.62 23.99 o 5 9 0 544.89 441.98 47.01 o 6 9 0 140.01 121.08 27.10 o 7 9 0 447.73 485.31 38.40 o 8 9 0 575.47 470.40 40.52 o 9 9 0 934.26 868.13 72.71 o 0 10 0 77.89 215.56 68.43 o 1 10 0 100.12 141.51 24.42 o 2 10 0 641.04 615.37 530.98 o 3 10 0 94.03 52.73 26.52 o 4 10 0 46.02 51.18 40.06 o 5 10 0 54.63 75.47 29.76 o 6 10 0 126.14 120.17 33.23 o 7 10 0 629.98 605.98 41.25 o 8 10 0 250.06 230.29 36.92 o 9 10 0 25.38 54.16 93.09 o 10 10 0 316.38 441.13 66.92 o 1 11 0 27.64 -27.87 27.87 o 2 11 0 176.24 192.14 31.26 o 3 11 0 1237.58 1047.34 50.83 o 4 11 0 38.73 6.89 29.84 o 5 11 0 410.97 346.71 80.35 o 6 11 0 17.54 70.66 39.25 o 7 11 0 135.95 170.05 33.89 o 8 11 0 14.22 45.37 31.84 o 9 11 0 10.74 4.82 100.38 o 10 11 0 133.10 109.85 40.52 o 0 12 0 202.73 252.59 36.26 o 1 12 0 194.69 248.51 47.12 o 2 12 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127.24 o 3 3 1 313.40 232.21 14.64 o -3 4 1 9182.46 10722.39 96.91 o -2 4 1 2817.28 3493.69 96.56 o -1 4 1 2791.17 2221.62 150.17 o 0 4 1 8463.92 9181.61 468.03 o 1 4 1 2805.96 2249.02 85.68 o 2 4 1 2803.44 3379.39 142.64 o 3 4 1 9141.16 10573.23 284.36 o 4 4 1 2990.36 2908.82 39.95 o -4 5 1 2621.40 2825.27 42.97 o -3 5 1 550.97 474.37 52.68 o -2 5 1 722.79 738.45 35.66 o -1 5 1 469.61 431.75 30.33 o 0 5 1 184.95 245.21 72.59 o 1 5 1 476.30 443.84 50.94 o 2 5 1 715.63 711.06 21.90 o 3 5 1 558.64 482.80 22.01 o 4 5 1 2606.22 2812.48 101.66 o 5 5 1 156.14 205.19 25.12 o -5 6 1 2858.57 3308.98 77.34 o -4 6 1 154.78 134.63 20.26 o -3 6 1 110.89 127.19 16.69 o -2 6 1 118.39 142.26 20.72 o -1 6 1 620.84 598.49 39.60 o 0 6 1 10.70 -9.12 9.12 o 1 6 1 637.72 567.72 43.77 o 2 6 1 107.89 110.36 16.04 o 3 6 1 103.80 136.56 16.90 o 4 6 1 150.65 102.58 18.50 o 5 6 1 2889.52 3326.62 130.72 o 6 6 1 911.99 811.69 40.52 o -6 7 1 1137.10 1060.85 46.78 o -5 7 1 293.60 353.77 24.13 o -4 7 1 271.83 292.34 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31.38 o 0 9 1 1.60 32.59 15.65 o 1 9 1 433.47 459.47 83.71 o 2 9 1 448.69 413.49 34.62 o 3 9 1 195.64 193.06 25.94 o 4 9 1 1254.44 1102.74 42.49 o 5 9 1 81.33 93.23 27.00 o 6 9 1 69.48 44.97 27.56 o 7 9 1 413.91 369.75 35.98 o 8 9 1 163.58 90.44 45.27 o 9 9 1 227.68 238.01 42.61 o -9 10 1 187.54 178.30 37.99 o -8 10 1 21.74 33.70 31.72 o -7 10 1 144.33 136.85 39.02 o -6 10 1 59.04 90.23 28.11 o -5 10 1 43.82 60.61 24.79 o -4 10 1 8.13 76.38 25.37 o -3 10 1 17.87 69.03 30.33 o -2 10 1 1005.09 844.77 568.72 o -1 10 1 160.71 172.44 32.07 o 0 10 1 65.77 35.94 20.09 o 1 10 1 162.11 171.44 26.65 o 2 10 1 1000.12 809.64 509.32 o 3 10 1 16.61 16.47 24.46 o 4 10 1 7.80 11.88 79.43 o 5 10 1 46.04 30.80 26.20 o 6 10 1 55.71 94.67 29.29 o 7 10 1 151.91 179.53 32.39 o 8 10 1 22.40 11.30 31.18 o 9 10 1 187.27 167.58 37.57 o 10 10 1 39.37 62.00 39.37 o -10 11 1 39.40 -47.38 64.84 o -9 11 1 14.96 -36.67 36.67 o -8 11 1 187.10 207.83 109.07 o -7 11 1 84.38 64.28 56.50 o -6 11 1 149.92 135.02 32.14 o -5 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212.15 178.67 23.28 o 4 8 2 1673.12 1718.00 43.71 o 5 8 2 224.65 254.46 33.35 o 6 8 2 373.56 353.21 32.30 o 7 8 2 710.57 703.88 39.36 o 8 8 2 453.69 378.17 53.49 o -8 9 2 12.64 16.22 67.96 o -7 9 2 5.31 36.78 28.87 o -6 9 2 224.80 206.09 32.17 o -5 9 2 4.60 -15.81 23.73 o -4 9 2 275.54 221.56 29.22 o -3 9 2 698.30 574.24 32.81 o -2 9 2 241.89 227.80 26.27 o -1 9 2 115.31 103.01 22.35 o 0 9 2 877.35 726.45 42.25 o 1 9 2 111.41 80.22 22.67 o 2 9 2 243.76 261.72 31.61 o 3 9 2 701.01 666.72 32.81 o 4 9 2 268.96 302.02 42.03 o 5 9 2 3.92 51.35 23.57 o 6 9 2 227.33 197.85 30.85 o 7 9 2 4.58 54.54 27.20 o 8 9 2 11.49 2.98 31.08 o 9 9 2 9.27 79.63 30.12 o -9 10 2 43.86 48.09 31.70 o -8 10 2 98.92 85.38 51.64 o -7 10 2 27.41 16.42 34.62 o -6 10 2 190.14 214.05 31.09 o -5 10 2 76.77 80.86 61.60 o -4 10 2 197.12 174.86 29.75 o -3 10 2 926.56 888.10 41.59 o -2 10 2 222.87 348.28 44.69 o -1 10 2 612.02 653.77 83.25 o 0 10 2 803.32 795.01 35.83 o 1 10 2 614.11 741.18 57.08 o 2 10 2 218.91 143.12 119.26 o 3 10 2 931.74 1018.17 53.26 o 4 10 2 189.60 149.65 29.90 o 5 10 2 72.84 71.15 88.57 o 6 10 2 189.22 164.90 32.56 o 7 10 2 28.88 26.86 46.08 o 8 10 2 101.49 85.10 44.23 o 9 10 2 43.74 35.78 34.62 o 10 10 2 149.20 152.60 37.25 o -10 11 2 16.21 -4.24 34.60 o -9 11 2 14.97 -26.61 35.62 o -8 11 2 10.20 67.03 49.44 o -7 11 2 190.82 313.15 99.46 o -6 11 2 63.98 108.18 31.24 o -5 11 2 107.33 134.65 36.36 o -4 11 2 760.83 625.48 43.79 o -3 11 2 214.25 144.00 33.73 o -2 11 2 48.84 20.46 27.17 o -1 11 2 7.04 -1.43 25.28 o 0 11 2 12.60 28.35 19.37 o 1 11 2 7.44 -26.81 26.81 o 2 11 2 47.96 63.53 28.11 o 3 11 2 210.46 239.07 31.26 o 4 11 2 772.24 736.64 42.03 o 5 11 2 106.92 147.98 34.27 o 6 11 2 62.07 6.23 39.37 o 7 11 2 200.02 180.41 37.62 o 8 11 2 9.82 33.54 30.89 o 9 11 2 15.65 69.18 33.92 o 10 11 2 16.00 17.07 36.90 o -9 12 2 32.74 27.10 37.52 o -8 12 2 64.38 94.08 35.77 o -7 12 2 49.08 55.13 36.19 o -6 12 2 32.31 4.40 31.30 o -5 12 2 1.04 5.13 32.49 o -4 12 2 398.93 425.32 46.20 o -3 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