#------------------------------------------------------------------------------ #$Date: 2020-09-05 08:12:41 +0300 (Sat, 05 Sep 2020) $ #$Revision: 255925 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/35/2243579.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_2243579 _cell_angle_alpha 90.000 _cell_angle_beta 100.251 _cell_angle_gamma 90.000 _cell_length_a 13.3070 _cell_length_b 9.1782 _cell_length_c 32.2298 _exptl_crystal_F_000 1672.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file is5554Isup2.hkl _cod_data_source_block I _shelx_title ' 20kub55_0m_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 249.84 _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 2823.48 2610.73 49.24 o 3 0 0 29491.78 26928.84 482.80 o 4 0 0 205.16 241.78 11.54 o 5 0 0 6004.92 5358.76 101.32 o 6 0 0 3454.67 3040.31 62.52 o 7 0 0 2625.30 2543.23 54.68 o 8 0 0 5249.13 5105.05 100.01 o 9 0 0 14555.94 13784.55 255.32 o 10 0 0 2753.03 2351.41 54.86 o 11 0 0 961.03 850.42 48.69 o 12 0 0 2699.15 2411.29 80.12 o 1 1 0 135.35 199.57 4.85 o 2 1 0 10109.81 9968.55 149.20 o 3 1 0 6578.24 5822.83 420.89 o 4 1 0 2254.98 2097.04 64.09 o 5 1 0 3.90 9.95 8.40 o 6 1 0 846.19 849.63 30.86 o 7 1 0 9159.16 9109.28 172.78 o 8 1 0 661.99 659.27 29.58 o 9 1 0 1907.32 1799.85 46.34 o 10 1 0 123.31 156.78 27.12 o 11 1 0 1950.31 1873.05 55.16 o 12 1 0 554.83 587.26 40.67 o 13 1 0 4.84 7.40 21.57 o 14 1 0 87.12 94.21 20.88 o 15 1 0 9.51 37.36 21.57 o 16 1 0 21.46 41.53 39.13 o 0 2 0 420.29 502.83 26.50 o 1 2 0 34.34 67.36 8.01 o 2 2 0 62417.59 61290.75 1098.47 o 3 2 0 26201.69 25677.23 380.33 o 4 2 0 15737.12 14644.05 221.04 o 5 2 0 5239.14 4817.42 130.04 o 6 2 0 147.50 113.93 15.76 o 7 2 0 276.85 334.76 20.12 o 8 2 0 785.25 685.10 31.97 o 9 2 0 3.58 2.74 12.94 o 10 2 0 1216.83 1073.00 39.73 o 11 2 0 3817.32 3733.58 89.95 o 12 2 0 207.91 192.28 30.81 o 13 2 0 131.75 237.27 32.05 o 14 2 0 185.94 233.01 41.29 o 15 2 0 926.58 1094.92 73.95 o 1 3 0 108.08 120.17 9.47 o 2 3 0 3253.99 3401.99 58.49 o 3 3 0 304.32 335.55 14.76 o 4 3 0 3037.21 3400.97 118.60 o 5 3 0 762.30 992.14 32.09 o 6 3 0 135.86 159.00 19.18 o 7 3 0 780.60 739.50 26.62 o 8 3 0 1183.38 1183.13 49.53 o 9 3 0 87.20 130.88 18.60 o 10 3 0 0.09 -10.53 15.46 o 12 3 0 94.58 65.33 28.97 o 13 3 0 55.30 67.79 28.97 o 14 3 0 22.05 38.83 37.59 o 15 3 0 411.10 548.43 59.16 o 0 4 0 5871.11 6036.59 120.06 o 1 4 0 3.37 -11.03 11.03 o 2 4 0 1104.25 1095.33 25.91 o 3 4 0 254.54 308.59 15.23 o 4 4 0 1187.69 1104.84 35.49 o 5 4 0 120.49 244.49 23.29 o 6 4 0 2534.59 2558.77 65.14 o 7 4 0 1908.66 1842.73 43.98 o 8 4 0 42.02 15.81 19.74 o 9 4 0 83.23 81.51 18.30 o 10 4 0 222.43 263.15 38.83 o 11 4 0 95.86 170.71 37.59 o 13 4 0 23.75 15.41 37.59 o 14 4 0 115.89 177.49 44.99 o 15 4 0 414.71 498.52 57.31 o 1 5 0 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36.36 o 11 7 0 14.58 -22.19 37.59 o 12 7 0 210.89 209.54 56.08 o 0 8 0 408.30 360.64 32.46 o 1 8 0 1665.46 1564.86 35.98 o 2 8 0 1223.31 1292.29 32.29 o 3 8 0 145.79 132.86 18.26 o 4 8 0 1638.53 1688.09 59.04 o 5 8 0 476.90 486.53 35.82 o 6 8 0 446.66 532.64 32.48 o 7 8 0 148.62 139.60 19.06 o 8 8 0 154.92 231.11 52.38 o 9 8 0 53.11 65.33 46.84 o 10 8 0 352.69 492.97 67.18 o 11 8 0 27.57 82.58 47.45 o 1 9 0 140.14 152.53 24.07 o 2 9 0 45.28 32.12 22.88 o 3 9 0 75.21 90.77 20.60 o 4 9 0 108.98 103.71 27.64 o 5 9 0 561.46 559.63 34.23 o 6 9 0 154.56 157.57 26.83 o 7 9 0 51.33 72.54 18.92 o 8 9 0 397.81 423.33 66.56 o 9 9 0 16.82 8.63 44.99 o 0 10 0 2277.75 2225.39 75.39 o 1 10 0 284.80 369.52 26.50 o 2 10 0 3.55 11.24 21.57 o 3 10 0 46.91 109.08 46.22 o 4 10 0 285.85 280.92 77.01 o 5 10 0 35.49 48.30 28.13 o 6 10 0 150.81 208.26 25.57 o 7 10 0 371.02 345.53 31.41 o 1 11 0 3.97 20.79 19.71 o 2 11 0 331.14 329.51 27.44 o 3 11 0 3.01 -20.31 58.86 o -16 1 1 0.02 12.90 23.52 o -15 1 1 503.67 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31.40 o -10 2 1 129.84 355.05 69.61 o -9 2 1 7.72 98.61 27.12 o -8 2 1 402.10 427.60 28.29 o -7 2 1 68.85 84.91 13.81 o -6 2 1 4526.32 4915.19 92.49 o -5 2 1 191.24 209.06 20.26 o -4 2 1 929.80 863.57 23.12 o -3 2 1 16393.10 16230.79 178.17 o -1 2 1 4167.09 4126.24 65.34 o 0 2 1 1150.73 1180.97 23.60 o 1 2 1 25804.36 26100.27 384.12 o 2 2 1 26172.77 25931.49 295.64 o 3 2 1 4364.59 4080.01 67.01 o 4 2 1 1524.43 1484.26 31.90 o 5 2 1 2760.39 2852.71 64.49 o 6 2 1 294.31 327.17 22.88 o 7 2 1 6258.61 2889.47 89.98 o 8 2 1 128.73 156.54 27.12 o 9 2 1 191.05 194.05 20.97 o 10 2 1 664.17 701.27 46.22 o 11 2 1 271.59 653.20 57.31 o 12 2 1 20.48 72.11 26.50 o 13 2 1 1252.64 1201.10 44.84 o 14 2 1 0.14 33.90 33.28 o 15 2 1 140.54 139.44 24.42 o -15 3 1 668.57 709.29 66.56 o -13 3 1 207.82 190.43 34.51 o -12 3 1 754.86 389.43 36.36 o -11 3 1 254.88 285.02 68.99 o -10 3 1 94.55 71.74 17.91 o -9 3 1 779.50 774.66 34.73 o -8 3 1 276.04 353.12 21.70 o -7 3 1 110.48 166.95 19.89 o -6 3 1 3397.88 3069.53 74.25 o -5 3 1 4032.97 3721.82 100.71 o -4 3 1 10801.29 10518.75 197.09 o -3 3 1 909.77 864.38 19.63 o -2 3 1 25.39 42.64 6.90 o -1 3 1 646.29 593.44 17.48 o 0 3 1 21630.33 22033.83 283.23 o 1 3 1 3016.97 3311.11 42.93 o 2 3 1 2281.77 2228.97 34.56 o 3 3 1 50.66 54.66 8.21 o 4 3 1 7764.89 7711.81 125.83 o 5 3 1 31513.71 31532.62 636.40 o 6 3 1 13803.66 13394.74 207.52 o 7 3 1 441.12 357.55 20.63 o 8 3 1 116.26 158.11 17.08 o 9 3 1 517.85 569.39 43.76 o 10 3 1 48.06 32.61 18.78 o 11 3 1 538.44 173.79 21.57 o 12 3 1 197.16 256.84 27.98 o 13 3 1 1021.20 890.51 66.84 o 14 3 1 954.65 748.14 44.22 o 15 3 1 496.03 590.96 61.01 o -15 4 1 280.45 248.36 49.92 o -14 4 1 110.11 147.91 45.61 o -11 4 1 76.85 108.47 33.90 o -10 4 1 331.34 329.65 30.54 o -9 4 1 375.36 402.16 32.41 o -8 4 1 240.34 314.46 27.41 o -7 4 1 386.34 399.36 29.35 o -6 4 1 1605.21 1577.31 48.12 o -5 4 1 1703.32 1597.71 51.96 o -4 4 1 1807.71 1881.15 49.99 o -3 4 1 1073.24 1190.76 31.59 o -2 4 1 183.99 256.95 15.16 o -1 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286.65 23.58 o 5 8 1 368.32 409.20 27.13 o 6 8 1 108.05 117.11 20.92 o 7 8 1 52.46 34.51 36.98 o 8 8 1 41.35 89.36 40.06 o 9 8 1 70.10 22.19 42.52 o 10 8 1 187.85 165.17 51.15 o 11 8 1 2.41 -9.86 40.67 o -9 9 1 10.84 23.42 47.45 o -8 9 1 98.04 134.97 49.92 o -7 9 1 213.26 238.70 23.67 o -6 9 1 775.28 820.22 42.56 o -5 9 1 9.94 -12.21 24.30 o -4 9 1 98.89 157.41 19.98 o -3 9 1 9.47 0.86 16.91 o -2 9 1 7.46 -8.35 19.36 o -1 9 1 0.61 -5.42 16.47 o 0 9 1 380.23 445.57 33.85 o 1 9 1 354.83 394.75 29.52 o 2 9 1 63.45 67.85 18.08 o 3 9 1 286.49 296.33 29.59 o 4 9 1 266.17 313.80 26.44 o 5 9 1 838.89 801.03 36.05 o 6 9 1 109.95 140.69 21.18 o 7 9 1 940.87 883.30 45.50 o 8 9 1 222.29 218.17 56.08 o 9 9 1 60.15 16.64 46.22 o -7 10 1 217.62 256.86 29.22 o -6 10 1 13.89 51.79 36.03 o -5 10 1 58.22 47.15 29.56 o -4 10 1 2.38 -21.55 26.49 o -3 10 1 48.34 50.29 23.24 o -2 10 1 326.30 280.38 23.84 o -1 10 1 674.86 696.65 61.23 o 0 10 1 1320.91 1362.71 42.24 o 1 10 1 437.72 575.76 36.33 o 2 10 1 53.75 15.25 21.63 o 3 10 1 102.17 106.00 47.45 o 4 10 1 1.90 -8.96 47.76 o 5 10 1 19.58 30.11 20.69 o 6 10 1 175.25 183.21 23.57 o 7 10 1 1.52 20.47 29.35 o -3 11 1 461.65 493.33 34.88 o -2 11 1 80.93 64.54 20.79 o -1 11 1 15.28 6.75 19.65 o 0 11 1 291.15 420.04 39.31 o 1 11 1 381.20 361.51 28.22 o 2 11 1 6.06 12.28 22.85 o 3 11 1 4.50 -24.92 28.85 o -14 0 2 0.11 14.17 23.42 o -13 0 2 106.37 133.73 25.88 o -12 0 2 218.24 215.86 21.58 o -11 0 2 3752.62 3663.16 80.15 o -10 0 2 4423.56 4286.47 126.96 o -9 0 2 614.86 583.96 24.48 o -8 0 2 1867.43 1944.97 50.54 o -7 0 2 1088.35 983.64 37.90 o -6 0 2 1373.67 1117.37 31.54 o -5 0 2 3987.56 3617.25 71.25 o -4 0 2 4511.75 3934.51 75.39 o -3 0 2 13619.26 10979.50 1693.10 o -1 0 2 313.83 30.81 3.70 o 1 0 2 5940.32 5099.29 321.67 o 2 0 2 1132.18 1156.56 24.18 o 3 0 2 509.05 568.77 22.19 o 4 0 2 1370.93 1199.44 26.80 o 5 0 2 13594.03 12746.10 232.01 o 6 0 2 2455.30 2455.28 52.06 o 7 0 2 1009.19 764.84 25.17 o 8 0 2 4227.87 3938.33 110.93 o 9 0 2 2590.90 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