#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:00:40 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199070 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/07/2020777.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_2020777 _cell_angle_alpha 90.000 _cell_angle_beta 93.008 _cell_angle_gamma 90.000 _cell_length_a 13.0021 _cell_length_b 12.8075 _cell_length_c 19.8373 _exptl_crystal_F_000 1508.00 _reflns_d_resolution_high 0.8683 _cod_data_source_file ky31161bsup3.hkl _cod_data_source_block 1b _shelx_title ' 381 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 361.18 _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 2762.25 2902.32 23.47 o 3 0 0 49845.45 51490.29 425.57 o 4 0 0 11880.02 12050.42 127.37 o 5 0 0 189.27 171.40 8.39 o 6 0 0 30.56 13.74 4.31 o 7 0 0 57.95 61.70 3.74 o 8 0 0 0.34 -3.24 3.67 o 9 0 0 2495.57 2388.88 33.44 o 10 0 0 6782.42 6628.38 77.43 o 11 0 0 427.80 447.21 16.94 o 12 0 0 0.97 19.44 10.37 o 13 0 0 174.42 167.19 19.44 o 14 0 0 31.57 36.29 14.26 o 1 1 0 2354.61 2268.93 47.27 o 2 1 0 413.66 481.50 8.42 o 3 1 0 1197.04 1263.68 12.69 o 4 1 0 9843.80 9325.05 72.96 o 5 1 0 100.96 120.96 4.70 o 6 1 0 5352.38 5314.14 41.25 o 7 1 0 306.07 325.91 8.43 o 8 1 0 5127.12 5308.68 55.28 o 9 1 0 342.78 304.74 22.03 o 10 1 0 11.20 14.26 10.37 o 11 1 0 355.40 362.67 11.50 o 12 1 0 326.66 300.78 15.55 o 13 1 0 1.53 12.96 7.43 o 14 1 0 225.69 263.10 27.22 o 0 2 0 4005.33 3187.98 28.31 o 1 2 0 2438.35 3418.02 44.93 o 2 2 0 1883.85 2165.38 14.43 o 3 2 0 1747.16 1532.02 18.64 o 4 2 0 3750.38 4112.76 30.65 o 5 2 0 93.63 96.36 5.07 o 6 2 0 5580.20 5640.77 52.66 o 7 2 0 3338.29 3389.60 36.01 o 8 2 0 942.35 875.74 17.23 o 9 2 0 45.31 71.66 7.29 o 10 2 0 2675.31 2613.12 49.90 o 11 2 0 274.03 286.42 25.92 o 12 2 0 860.43 917.59 41.47 o 13 2 0 528.43 445.84 33.70 o 14 2 0 662.53 679.12 41.47 o 1 3 0 18.57 49.03 4.12 o 2 3 0 17713.07 16499.49 77.34 o 3 3 0 7.62 26.76 2.57 o 4 3 0 2777.26 2372.51 27.95 o 5 3 0 33.08 38.57 4.27 o 6 3 0 5.96 14.43 3.65 o 7 3 0 2525.53 2690.51 23.62 o 8 3 0 6392.43 6268.24 60.28 o 9 3 0 185.45 228.91 11.66 o 10 3 0 312.47 331.69 17.47 o 11 3 0 400.16 414.50 24.60 o 12 3 0 875.59 850.20 44.07 o 13 3 0 40.36 24.62 16.85 o 14 3 0 579.46 575.44 41.47 o 0 4 0 11740.01 10815.45 87.71 o 1 4 0 264.88 242.66 8.54 o 2 4 0 1224.32 1220.15 12.24 o 3 4 0 223.95 266.44 6.66 o 4 4 0 94.72 116.45 4.60 o 5 4 0 894.55 837.04 11.27 o 6 4 0 2058.37 2081.28 23.53 o 7 4 0 70.04 114.14 6.69 o 8 4 0 706.38 727.43 15.18 o 9 4 0 635.39 697.88 23.48 o 10 4 0 795.69 737.32 31.72 o 11 4 0 145.81 137.32 18.37 o 12 4 0 382.29 407.09 29.16 o 13 4 0 5.48 -1.30 15.55 o 14 4 0 303.92 287.72 34.99 o 1 5 0 625.12 706.27 12.84 o 2 5 0 4447.87 3859.59 34.72 o 3 5 0 55.15 115.43 4.50 o 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22.49 10.59 o 12 7 0 38.34 49.47 18.37 o 13 7 0 173.24 139.66 24.60 o 0 8 0 8519.21 7683.92 77.73 o 1 8 0 22.91 10.27 4.83 o 2 8 0 724.38 586.13 12.72 o 3 8 0 81.34 99.57 6.57 o 4 8 0 2843.90 2734.27 28.29 o 5 8 0 5.21 -3.34 5.95 o 6 8 0 4266.49 4132.39 76.51 o 7 8 0 1311.05 1279.84 32.46 o 8 8 0 315.32 343.42 26.89 o 9 8 0 49.60 36.82 10.79 o 10 8 0 2150.35 2181.43 63.06 o 11 8 0 58.18 40.33 18.98 o 12 8 0 118.38 147.43 25.53 o 1 9 0 389.37 444.63 19.20 o 2 9 0 1440.84 1339.67 21.73 o 3 9 0 450.12 566.47 15.94 o 4 9 0 34.41 31.51 5.45 o 5 9 0 7.84 16.24 7.11 o 6 9 0 1.74 -4.81 7.06 o 7 9 0 726.82 744.69 37.96 o 8 9 0 1370.11 1331.04 41.20 o 9 9 0 45.94 45.42 14.72 o 10 9 0 34.09 29.53 25.27 o 11 9 0 42.71 5.58 18.93 o 0 10 0 248.62 227.13 19.32 o 1 10 0 361.86 425.14 17.58 o 2 10 0 427.72 397.74 16.91 o 3 10 0 564.97 528.31 16.71 o 4 10 0 917.32 880.22 19.52 o 5 10 0 203.59 209.62 13.95 o 6 10 0 53.57 78.12 13.34 o 7 10 0 581.49 534.92 37.59 o 8 10 0 226.35 188.29 21.22 o 9 10 0 90.07 95.63 18.70 o 10 10 0 322.85 321.78 32.99 o 1 11 0 380.25 272.68 17.06 o 2 11 0 175.33 195.78 13.79 o 3 11 0 0.46 -6.10 8.28 o 4 11 0 4694.41 4619.24 64.41 o 5 11 0 1425.00 1397.29 39.91 o 6 11 0 658.84 710.27 42.02 o 7 11 0 157.02 118.55 22.69 o 8 11 0 623.54 628.67 34.16 o 9 11 0 102.68 66.52 29.16 o 0 12 0 1280.04 1229.98 53.79 o 1 12 0 337.50 319.86 19.22 o 2 12 0 282.45 311.24 17.02 o 3 12 0 1.46 -15.99 17.82 o 4 12 0 418.28 403.30 26.10 o 5 12 0 9.13 91.68 20.48 o 6 12 0 32.25 17.60 23.98 o 7 12 0 6.50 5.22 16.42 o 8 12 0 14.04 -10.53 17.50 o 1 13 0 548.00 640.57 27.05 o 2 13 0 786.83 729.91 33.59 o 3 13 0 55.36 64.09 19.91 o 4 13 0 52.17 34.35 17.50 o 5 13 0 67.58 34.93 29.16 o 6 13 0 11.98 -15.55 20.74 o 7 13 0 177.18 131.52 26.53 o 0 14 0 1121.35 1222.16 76.47 o 1 14 0 242.55 253.17 23.43 o 2 14 0 114.00 84.95 27.86 o 3 14 0 431.70 414.28 47.95 o 4 14 0 474.87 488.17 38.36 o -14 1 1 8.38 14.44 16.85 o -13 1 1 450.73 548.19 24.62 o -12 1 1 138.52 148.99 12.14 o -11 1 1 2168.19 2153.22 29.15 o -10 1 1 812.91 755.97 31.43 o -9 1 1 3664.56 3663.85 34.94 o -8 1 1 6249.14 6383.76 56.28 o -7 1 1 4160.31 4014.12 34.22 o -6 1 1 1078.50 958.76 11.16 o -5 1 1 1930.81 2106.42 17.53 o -4 1 1 518.29 493.76 9.37 o -3 1 1 382.30 373.34 6.39 o -2 1 1 6463.44 7476.25 59.67 o -1 1 1 3050.54 3584.52 106.63 o 0 1 1 18455.20 18127.55 581.27 o 1 1 1 16483.22 17165.30 141.86 o 2 1 1 4763.10 4936.78 32.56 o 3 1 1 6787.65 7294.93 46.22 o 4 1 1 4804.06 4511.78 35.19 o 5 1 1 1664.81 1811.29 17.17 o 6 1 1 627.13 732.16 10.88 o 7 1 1 3994.81 4146.16 45.40 o 8 1 1 3322.00 3139.00 60.91 o 9 1 1 2035.96 1922.02 45.36 o 10 1 1 3340.84 3490.23 71.28 o 11 1 1 863.42 800.95 33.70 o 12 1 1 926.17 941.53 22.72 o 13 1 1 80.36 86.02 10.27 o 14 1 1 143.27 168.48 22.03 o -14 2 1 497.38 509.34 38.88 o -13 2 1 2.47 -7.43 7.43 o -12 2 1 12.95 7.78 6.67 o -11 2 1 599.12 604.09 12.35 o -10 2 1 1037.83 994.11 23.97 o -9 2 1 378.52 360.46 12.42 o -8 2 1 1026.13 963.54 20.39 o -7 2 1 249.34 286.17 10.44 o 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572.74 565.62 44.12 o 11 9 1 331.94 397.07 34.85 o -11 10 1 580.37 575.78 42.81 o -10 10 1 89.30 106.19 23.66 o -9 10 1 251.81 218.71 28.23 o -8 10 1 33.61 1.13 14.18 o -7 10 1 1.96 -9.40 14.58 o -6 10 1 9.88 0.81 10.37 o -5 10 1 2154.10 2091.64 38.81 o -4 10 1 3415.04 3337.05 38.41 o -3 10 1 680.04 581.56 17.38 o -2 10 1 540.72 561.58 27.13 o -1 10 1 365.92 398.27 16.15 o 0 10 1 547.09 447.18 17.87 o 1 10 1 1835.20 1715.52 28.38 o 2 10 1 148.83 157.94 12.14 o 3 10 1 2.55 -4.81 6.40 o 4 10 1 293.39 270.30 10.74 o 5 10 1 3262.18 3235.60 55.93 o 6 10 1 1697.01 1613.33 53.86 o 7 10 1 25.39 32.72 15.05 o 8 10 1 3.30 -11.79 11.79 o 9 10 1 417.68 407.03 29.15 o 10 10 1 33.52 35.40 19.88 o -9 11 1 22.25 14.44 18.66 o -8 11 1 36.78 25.92 22.03 o -7 11 1 301.74 283.10 31.10 o -6 11 1 8.28 15.98 16.42 o -5 11 1 217.57 218.61 19.77 o -4 11 1 511.92 666.50 58.73 o -3 11 1 763.78 801.04 23.17 o -2 11 1 80.27 74.95 10.43 o -1 11 1 711.80 658.25 21.65 o 0 11 1 62.16 52.06 10.79 o 1 11 1 49.26 81.40 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