#------------------------------------------------------------------------------ #$Date: 2019-04-13 05:16:55 +0300 (Sat, 13 Apr 2019) $ #$Revision: 214626 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/29/2242901.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_2242901 _cell_angle_alpha 90.000 _cell_angle_beta 106.177 _cell_angle_gamma 90.000 _cell_length_a 10.8761 _cell_length_b 7.5157 _cell_length_c 15.6131 _exptl_crystal_F_000 664.00 _reflns_d_resolution_high 0.7473 _cod_data_source_file hb7814IIsup3.hkl _cod_data_source_block II _shelx_title ' Br' _shelx_refln_list_code 4 _shelx_f_calc_maximum 322.77 _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 5.33 3.35 12.28 o 3 0 0 12131.54 12857.24 217.43 o 4 0 0 62856.61 66537.74 1087.75 o 5 0 0 2727.81 2692.30 63.54 o 6 0 0 64.71 69.10 18.11 o 7 0 0 2457.55 2213.96 64.27 o 8 0 0 14870.34 15405.33 297.63 o 9 0 0 3683.65 3706.70 97.47 o 10 0 0 29.05 24.08 31.56 o 11 0 0 2631.12 2579.11 177.57 o 12 0 0 2633.14 2555.33 181.48 o 13 0 0 471.04 498.89 59.09 o 1 1 0 3969.01 4130.49 49.84 o 2 1 0 3660.27 4029.13 47.05 o 3 1 0 8744.72 8977.49 98.52 o 4 1 0 1035.51 1157.16 22.73 o 5 1 0 2758.20 2545.83 39.02 o 6 1 0 805.27 788.14 24.34 o 7 1 0 1493.74 1405.96 36.81 o 8 1 0 402.52 419.80 24.68 o 9 1 0 9235.54 9384.68 133.08 o 10 1 0 160.21 230.71 26.26 o 11 1 0 689.84 722.32 42.79 o 12 1 0 58.45 59.33 28.97 o 13 1 0 2533.36 2506.15 76.57 o 0 2 0 95758.96 95397.38 1107.80 o 1 2 0 10.68 2.62 5.79 o 2 2 0 7341.98 7577.03 95.58 o 3 2 0 930.67 921.48 20.33 o 4 2 0 15920.30 16338.90 161.44 o 5 2 0 141.75 115.00 10.07 o 6 2 0 1956.81 2006.51 39.21 o 7 2 0 53.28 50.36 12.87 o 8 2 0 4455.41 4614.95 68.45 o 9 2 0 566.97 610.02 30.58 o 10 2 0 393.18 396.24 30.14 o 11 2 0 345.53 358.10 29.06 o 12 2 0 1056.93 1170.39 60.76 o 13 2 0 21.12 3.15 39.17 o 1 3 0 2385.88 2331.43 34.55 o 2 3 0 644.13 652.39 20.07 o 3 3 0 1963.85 1897.48 35.96 o 4 3 0 543.28 583.26 19.29 o 5 3 0 640.14 571.33 16.84 o 6 3 0 0.09 -9.75 9.75 o 7 3 0 1483.39 1479.32 31.46 o 8 3 0 2.72 -6.20 13.30 o 9 3 0 2107.58 1920.42 62.22 o 10 3 0 81.88 82.05 27.26 o 11 3 0 755.41 787.04 50.69 o 12 3 0 43.07 33.82 34.92 o 13 3 0 406.36 499.03 51.76 o 0 4 0 593.98 531.78 16.77 o 1 4 0 5682.85 5793.71 91.83 o 2 4 0 16226.64 16456.13 180.28 o 3 4 0 3546.77 3363.46 49.18 o 4 4 0 770.59 715.84 26.35 o 5 4 0 1671.86 1702.72 51.10 o 6 4 0 4884.02 4621.36 102.14 o 7 4 0 2411.42 2411.40 55.37 o 8 4 0 320.40 331.28 50.45 o 9 4 0 745.77 675.23 37.75 o 10 4 0 1064.55 1165.71 49.27 o 11 4 0 824.82 811.84 46.39 o 12 4 0 1.58 33.20 37.48 o 1 5 0 26.72 47.47 11.65 o 2 5 0 0.89 9.63 11.70 o 3 5 0 21.14 18.87 13.25 o 4 5 0 66.08 80.57 15.78 o 5 5 0 49.67 72.47 19.15 o 6 5 0 445.94 457.02 30.79 o 7 5 0 486.26 459.89 33.30 o 8 5 0 267.09 241.15 29.15 o 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743.12 60.67 o 2 9 0 102.82 79.46 56.96 o 3 9 0 416.96 409.91 46.83 o 4 9 0 8.63 6.85 38.85 o 5 9 0 220.28 246.56 45.72 o 6 9 0 9.69 16.29 42.91 o 0 10 0 7.41 -29.04 72.59 o 1 10 0 334.80 343.93 60.41 o -14 1 1 300.38 341.66 48.78 o -13 1 1 8.87 21.44 30.84 o -12 1 1 0.02 -8.46 26.66 o -11 1 1 533.85 564.97 34.99 o -10 1 1 795.97 835.89 37.17 o -9 1 1 8.80 0.11 17.89 o -8 1 1 33.50 62.66 16.68 o -7 1 1 1760.10 1796.20 40.30 o -6 1 1 2866.68 3062.33 46.22 o -5 1 1 362.82 414.04 15.28 o -4 1 1 2204.92 2490.63 34.75 o -3 1 1 7957.92 8665.83 105.05 o -2 1 1 8977.77 9590.34 85.80 o -1 1 1 601.09 608.90 13.31 o 0 1 1 1413.25 1384.36 17.14 o 2 1 1 5296.67 5266.08 64.48 o 3 1 1 194.03 179.85 7.32 o 4 1 1 796.19 821.14 20.68 o 5 1 1 3347.36 3409.48 48.83 o 6 1 1 3844.06 3790.28 55.07 o 7 1 1 1096.51 1078.33 35.05 o 8 1 1 289.77 332.41 26.81 o 9 1 1 1677.63 1772.39 59.64 o 10 1 1 1419.19 1473.83 50.51 o 11 1 1 208.16 245.86 37.12 o 12 1 1 127.23 144.52 31.59 o 13 1 1 698.53 740.71 47.26 o -13 2 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61.39 o -6 3 1 7307.94 7269.24 81.58 o -5 3 1 94.34 127.18 9.18 o -4 3 1 2622.09 2905.43 36.24 o -3 3 1 17203.80 17641.91 214.16 o -2 3 1 22441.98 22243.37 260.77 o -1 3 1 324.41 317.59 9.84 o 0 3 1 577.08 604.30 12.17 o 1 3 1 11632.94 11288.00 124.09 o 2 3 1 15785.05 15582.73 190.03 o 3 3 1 16.32 41.92 7.97 o 4 3 1 469.75 465.18 19.03 o 5 3 1 8547.79 8744.56 105.27 o 6 3 1 12192.87 11932.01 140.48 o 7 3 1 1649.83 1566.29 37.86 o 8 3 1 129.01 172.52 20.61 o 9 3 1 4858.26 4786.93 97.68 o 10 3 1 4795.60 4736.23 154.10 o 11 3 1 155.06 152.53 36.72 o 12 3 1 128.25 95.20 37.71 o 13 3 1 1945.61 1876.78 79.80 o -13 4 1 32.69 108.33 70.36 o -12 4 1 1869.03 1779.76 74.13 o -11 4 1 2339.28 2286.77 71.70 o -10 4 1 7.54 11.63 26.59 o -9 4 1 11.37 6.17 24.01 o -8 4 1 2819.77 2664.18 83.18 o -7 4 1 3522.67 3571.01 67.64 o -6 4 1 0.49 -4.27 9.73 o -5 4 1 1152.40 1267.46 35.67 o -4 4 1 2445.41 2375.52 47.39 o -3 4 1 7550.89 7597.32 91.70 o -2 4 1 2039.51 2180.25 35.56 o -1 4 1 1690.46 1760.70 26.30 o 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772.09 56.00 o 11 0 2 5886.16 5710.02 232.85 o 12 0 2 2909.22 3154.42 144.07 o 13 0 2 0.50 -68.12 68.12 o -14 1 2 1863.56 1918.62 66.75 o -13 1 2 2804.48 2617.10 71.02 o -12 1 2 19.95 -0.56 34.17 o -11 1 2 946.72 939.73 40.44 o -10 1 2 7408.45 7594.45 128.73 o -9 1 2 3017.40 3102.89 60.41 o -8 1 2 119.26 163.84 22.41 o -7 1 2 318.63 263.11 24.37 o -6 1 2 38458.42 41758.20 437.09 o -5 1 2 10719.11 11326.25 126.07 o -4 1 2 306.64 326.97 9.33 o -3 1 2 2428.27 2495.32 26.07 o -2 1 2 104181.86 106542.16 920.89 o -1 1 2 3270.53 3335.66 37.95 o 0 1 2 177.09 178.90 9.83 o 1 1 2 468.92 435.58 10.79 o 2 1 2 24039.34 23893.56 225.81 o 3 1 2 9184.18 9090.75 114.12 o 4 1 2 584.50 596.90 21.14 o 5 1 2 269.53 288.05 12.61 o 6 1 2 11708.73 11998.38 135.80 o 7 1 2 4451.50 4375.87 72.99 o 8 1 2 502.43 507.43 33.58 o 9 1 2 16.58 2.98 20.69 o 10 1 2 5304.77 5261.28 93.12 o 11 1 2 1385.33 1356.78 51.21 o 12 1 2 462.18 513.53 48.67 o 13 1 2 33.40 -32.33 39.62 o -14 2 2 97.97 109.44 42.12 o -13 2 2 843.13 828.08 55.57 o -12 2 2 56.76 23.32 27.03 o -11 2 2 3128.49 3013.18 60.22 o -10 2 2 269.80 224.15 24.82 o -9 2 2 1307.18 1282.44 39.79 o -8 2 2 325.70 373.18 20.90 o -7 2 2 1051.70 1009.11 25.98 o -6 2 2 549.20 580.66 18.72 o -5 2 2 4986.54 5124.08 61.27 o -4 2 2 1532.42 1636.65 21.88 o -3 2 2 5194.27 5347.83 55.94 o -2 2 2 429.92 476.49 19.23 o -1 2 2 2014.57 1900.88 25.78 o 0 2 2 491.45 446.17 14.35 o 1 2 2 3437.82 3258.88 52.03 o 2 2 2 54.57 32.24 10.09 o 3 2 2 5784.16 5373.45 53.66 o 4 2 2 3019.39 3046.34 42.12 o 5 2 2 1448.92 1436.74 31.65 o 6 2 2 61.17 61.13 14.53 o 7 2 2 6029.67 5824.36 73.57 o 8 2 2 1044.54 1152.33 60.77 o 9 2 2 359.48 355.92 29.44 o 10 2 2 27.77 61.87 25.27 o 11 2 2 2012.81 2055.20 62.26 o 12 2 2 361.43 428.82 47.91 o 13 2 2 191.90 157.82 41.82 o -13 3 2 0.61 -46.87 46.87 o -12 3 2 1047.66 1049.06 75.72 o -11 3 2 129.53 106.86 32.66 o -10 3 2 136.22 193.83 28.27 o -9 3 2 285.04 266.38 19.27 o -8 3 2 3398.60 3395.91 51.32 o -7 3 2 1569.19 1620.90 31.95 o -6 3 2 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