#------------------------------------------------------------------------------ #$Date: 2016-07-08 03:58:20 +0300 (Fri, 08 Jul 2016) $ #$Revision: 184287 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/17/2241753.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_2241753 _cell_angle_alpha 90.000 _cell_angle_beta 100.760 _cell_angle_gamma 90.000 _cell_length_a 13.6010 _cell_length_b 13.3040 _cell_length_c 8.9780 _exptl_crystal_F_000 1496.00 _reflns_d_resolution_high 0.8412 _cod_data_source_file br2261Isup2.hkl _cod_data_source_block I _shelx_title ' rbznfe in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 590.59 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 0 177.52 1439.19 23.35 o 4 0 0 271280.50 272311.75 9817.46 o 6 0 0 2981.90 3325.26 127.11 o 8 0 0 5661.83 5417.58 207.98 o 10 0 0 4970.52 4620.97 223.14 o 12 0 0 1797.37 1925.61 62.47 o 14 0 0 6171.38 6205.91 106.07 o 1 1 0 34.15 137.85 17.05 o 3 1 0 111.69 218.56 28.50 o 5 1 0 4523.54 4822.48 37.49 o 7 1 0 10652.76 9639.81 198.15 o 9 1 0 19239.64 18784.89 331.99 o 11 1 0 3109.54 2920.26 81.05 o 13 1 0 16174.38 16012.75 401.45 o 15 1 0 256.18 374.88 48.52 o 0 2 0 2089.48 2162.00 22.64 o 2 2 0 11384.91 11758.68 714.50 o 4 2 0 35782.82 36896.93 1279.45 o 6 2 0 7121.52 6834.48 165.78 o 8 2 0 73158.75 68045.75 1174.35 o 10 2 0 16411.65 15710.94 410.08 o 12 2 0 6652.45 6130.25 149.33 o 14 2 0 10858.22 11250.41 394.03 o 1 3 0 1864.37 1503.88 20.21 o 3 3 0 2202.65 2091.49 85.80 o 5 3 0 5892.52 5994.44 202.77 o 7 3 0 1175.83 1202.68 42.44 o 9 3 0 961.23 960.67 46.39 o 11 3 0 251.52 176.39 47.21 o 13 3 0 9.38 82.72 72.19 o 15 3 0 913.60 934.77 126.14 o 0 4 0 35547.33 33116.22 169.75 o 2 4 0 102886.59 113039.92 5985.70 o 4 4 0 22.21 443.78 56.20 o 6 4 0 131698.09 140984.31 4313.23 o 8 4 0 463.49 570.11 56.69 o 10 4 0 8268.00 7606.80 128.60 o 12 4 0 4619.36 4748.34 102.49 o 14 4 0 18043.28 18329.90 171.89 o 1 5 0 5290.84 4836.35 151.96 o 3 5 0 1443.34 1465.26 38.31 o 5 5 0 1364.24 1339.64 56.31 o 7 5 0 9460.97 9354.82 253.61 o 9 5 0 5255.13 5039.33 116.57 o 11 5 0 216.51 369.54 75.70 o 13 5 0 8261.73 7878.70 150.55 o 15 5 0 407.14 312.57 75.11 o 0 6 0 265599.38 286237.03 735.03 o 2 6 0 27900.23 26863.06 749.52 o 4 6 0 58354.81 62896.63 3163.42 o 6 6 0 14261.80 14522.65 560.66 o 8 6 0 911.60 995.68 50.40 o 10 6 0 24.69 36.19 104.67 o 12 6 0 193.53 164.58 56.12 o 14 6 0 709.33 687.72 76.20 o 1 7 0 2002.60 1855.20 36.12 o 3 7 0 1136.58 1008.34 37.09 o 5 7 0 18784.85 19163.80 881.32 o 7 7 0 146.50 244.18 42.57 o 9 7 0 12137.61 11952.43 526.73 o 11 7 0 84.09 32.49 62.66 o 13 7 0 1897.44 2033.69 85.75 o 0 8 0 31393.62 29208.26 247.22 o 2 8 0 2571.21 2744.05 49.48 o 4 8 0 15841.20 15250.19 626.57 o 6 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5 13 0 9176.08 10258.29 149.34 o 7 13 0 5733.70 6024.51 134.91 o 9 13 0 3.43 81.09 117.83 o 0 14 0 190.83 66.73 162.58 o 2 14 0 3721.57 4052.66 123.38 o 4 14 0 1879.66 2046.31 117.96 o 6 14 0 838.98 875.70 146.43 o 1 15 0 1955.27 1893.33 120.13 o 3 15 0 180.16 59.40 138.90 o 5 15 0 205.41 168.69 116.79 o -15 1 1 368.87 456.24 50.68 o -13 1 1 4150.38 4212.45 80.07 o -11 1 1 4736.52 4626.49 54.36 o -9 1 1 53182.37 49935.73 427.02 o -7 1 1 17565.30 17101.45 160.66 o -5 1 1 116475.93 108932.98 2496.61 o -3 1 1 3531.94 4307.58 223.13 o -1 1 1 954.98 1527.26 147.09 o 1 1 1 2182.58 2310.84 48.72 o 3 1 1 127959.11 131016.64 430.31 o 5 1 1 22819.92 23276.60 265.67 o 7 1 1 810.63 1094.45 29.21 o 9 1 1 6423.11 5870.04 127.85 o 11 1 1 30600.88 28721.18 196.43 o 13 1 1 5664.90 5988.38 105.37 o 15 1 1 7459.40 7669.16 104.86 o -14 2 1 1862.28 1993.58 74.43 o -12 2 1 3543.56 3820.12 125.31 o -10 2 1 207.85 149.60 42.60 o -8 2 1 4748.69 4710.56 67.27 o -6 2 1 678.47 740.69 46.78 o -4 2 1 1949.86 2377.68 226.92 o -2 2 1 1833.74 1663.56 299.27 o 0 2 1 41.51 472.32 66.78 o 2 2 1 10288.55 9877.65 313.34 o 4 2 1 10020.13 9575.92 435.76 o 6 2 1 2696.69 2333.13 47.18 o 8 2 1 7743.97 6877.57 305.32 o 10 2 1 107.12 97.87 43.37 o 12 2 1 5186.26 4741.97 84.25 o 14 2 1 6.16 88.12 88.12 o -15 3 1 50.51 4.48 95.60 o -13 3 1 7386.90 7891.65 171.53 o -11 3 1 8712.25 8698.86 101.81 o -9 3 1 22380.05 20921.51 417.29 o -7 3 1 178.83 236.11 34.06 o -5 3 1 3714.48 2929.40 270.34 o -3 3 1 184823.34 181856.00 26440.66 o -1 3 1 135878.30 131212.41 21688.71 o 1 3 1 42898.36 42084.70 450.60 o 3 3 1 78712.91 79210.19 4658.01 o 5 3 1 34374.12 30812.39 1675.52 o 7 3 1 9395.47 8927.00 607.46 o 9 3 1 79563.86 75994.36 3295.52 o 11 3 1 1337.73 1359.55 125.59 o 13 3 1 419.17 394.97 59.80 o 15 3 1 8439.46 9756.24 335.84 o -14 4 1 2648.93 2817.31 91.45 o -12 4 1 5126.35 5070.69 90.02 o -10 4 1 1781.49 1843.49 71.54 o -8 4 1 6210.83 5661.66 208.63 o -6 4 1 7477.80 7398.75 470.14 o -4 4 1 4786.85 4797.55 508.01 o 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880.07 30.07 o 1 3 2 600.25 701.89 30.45 o 3 3 2 59.98 30.61 46.23 o 5 3 2 8241.71 7813.36 104.31 o 7 3 2 5510.94 5140.59 100.56 o 9 3 2 3367.88 2832.57 91.78 o 11 3 2 3970.14 3925.64 113.44 o 13 3 2 84.14 48.70 130.53 o -14 4 2 635.67 735.09 104.78 o -12 4 2 2193.10 2405.43 105.51 o -10 4 2 1025.43 1015.30 73.64 o -8 4 2 117006.48 115109.54 628.06 o -6 4 2 8128.08 8311.96 106.39 o -4 4 2 36347.86 38382.90 267.29 o -2 4 2 8546.91 8454.74 85.58 o 0 4 2 177694.70 191161.72 549.80 o 2 4 2 5481.79 5690.73 70.86 o 4 4 2 10285.40 8841.67 103.37 o 6 4 2 2963.56 2812.97 75.87 o 8 4 2 36787.09 34062.33 306.09 o 10 4 2 3047.79 2826.16 100.46 o 12 4 2 27186.95 25741.78 255.57 o 14 4 2 66.50 256.63 107.78 o -15 5 2 651.29 707.81 123.52 o -13 5 2 1668.32 1658.36 104.88 o -11 5 2 228.08 260.22 74.21 o -9 5 2 5872.52 5746.86 116.96 o -7 5 2 16810.07 16455.13 157.85 o -5 5 2 118.76 178.42 41.43 o -3 5 2 7828.23 7634.78 84.92 o -1 5 2 17622.59 17268.25 160.63 o 1 5 2 1869.37 1930.14 49.33 o 3 5 2 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