#------------------------------------------------------------------------------ #$Date: 2017-07-25 11:46:04 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199049 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/80/2108085.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_2108085 _cell_angle_alpha 92.641 _cell_angle_beta 94.358 _cell_angle_gamma 93.791 _cell_length_a 8.8725 _cell_length_b 10.7980 _cell_length_c 11.6965 _exptl_crystal_F_000 555.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file ps50563_296Ksup20.hkl _cod_data_source_block 3_296K _shelx_title ' TriBr_RT' _shelx_refln_list_code 4 _shelx_f_calc_maximum 220.43 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 0 0 9524.35 9699.83 32.95 o 2 0 0 612.58 659.64 11.29 o 3 0 0 624.04 748.37 13.99 o 4 0 0 311.28 320.85 11.24 o 5 0 0 756.72 737.86 21.14 o 6 0 0 430.19 443.76 22.94 o 7 0 0 309.99 289.40 18.91 o 8 0 0 205.33 183.06 16.45 o 9 0 0 68.81 57.56 27.10 o 10 0 0 21.41 49.09 45.50 o 11 0 0 0.42 0.00 49.41 o -11 1 0 3.12 56.20 52.75 o -10 1 0 53.47 163.08 86.05 o -9 1 0 27.28 47.47 21.73 o -8 1 0 518.52 490.16 26.74 o -7 1 0 502.98 514.99 25.46 o -6 1 0 754.29 801.90 27.89 o -5 1 0 978.08 1017.32 24.53 o -4 1 0 3754.53 3806.77 41.16 o -3 1 0 566.64 644.52 14.34 o -2 1 0 20578.06 21397.95 126.07 o -1 1 0 1262.25 1181.45 13.42 o 0 1 0 4616.13 4844.75 24.03 o 1 1 0 726.77 755.87 10.82 o 2 1 0 108.89 113.14 4.87 o 3 1 0 1082.55 1102.77 16.84 o 4 1 0 188.73 174.72 8.83 o 5 1 0 32.74 19.99 6.29 o 6 1 0 5494.82 5468.81 70.17 o 7 1 0 0.64 0.00 9.33 o 8 1 0 0.49 0.00 9.75 o 9 1 0 83.04 79.59 31.25 o 10 1 0 5.41 0.00 43.12 o 11 1 0 4.20 74.56 91.47 o -11 2 0 73.39 60.99 51.93 o -10 2 0 8.06 4.85 19.84 o -9 2 0 120.54 125.99 29.58 o -8 2 0 197.80 216.91 18.48 o -7 2 0 16.58 3.09 10.45 o -6 2 0 25.77 1.09 8.93 o -5 2 0 823.85 895.51 21.35 o 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4199.64 48.30 o 3 5 0 31.61 35.69 6.39 o 4 5 0 565.34 584.93 29.81 o 5 5 0 0.21 17.73 12.71 o 6 5 0 347.09 366.85 27.54 o 7 5 0 585.07 611.64 35.54 o 8 5 0 0.93 0.00 20.66 o 9 5 0 0.04 0.00 19.61 o 10 5 0 54.96 103.11 54.68 o -10 6 0 47.56 61.60 32.93 o -9 6 0 4.35 1.53 48.42 o -8 6 0 167.63 187.00 49.71 o -7 6 0 565.00 609.10 35.78 o -6 6 0 9.43 22.61 13.87 o -5 6 0 733.63 756.94 32.74 o -4 6 0 608.98 626.88 31.16 o -3 6 0 70.84 96.68 10.21 o -2 6 0 220.87 206.43 12.49 o -1 6 0 5661.82 5820.06 66.59 o 0 6 0 423.67 398.33 20.80 o 1 6 0 2.68 6.97 7.41 o 2 6 0 1235.44 1204.15 28.89 o 3 6 0 2047.19 1971.57 36.75 o 4 6 0 2223.02 2306.59 56.71 o 5 6 0 1040.11 1085.96 43.80 o 6 6 0 165.94 154.82 20.92 o 7 6 0 36.10 29.59 15.24 o 8 6 0 369.38 416.51 38.87 o 9 6 0 68.10 3.73 17.71 o -10 7 0 4.12 1.65 54.12 o -9 7 0 174.92 173.14 70.55 o -8 7 0 7.65 0.00 37.59 o -7 7 0 12.15 41.32 17.41 o -6 7 0 6.46 0.00 14.86 o -5 7 0 1125.22 1084.10 40.67 o -4 7 0 13.38 19.32 12.49 o -3 7 0 111.47 107.31 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579.01 30.23 o -2 9 0 521.17 532.21 27.37 o -1 9 0 55.74 43.38 13.23 o 0 9 0 1.94 28.37 12.24 o 1 9 0 334.32 313.75 23.33 o 2 9 0 525.07 532.65 25.72 o 3 9 0 481.02 496.11 30.27 o 4 9 0 149.91 121.93 21.23 o 5 9 0 10.56 24.48 16.87 o 6 9 0 212.21 241.91 26.92 o 7 9 0 63.77 68.87 21.33 o 8 9 0 3.73 20.03 19.04 o -8 10 0 0.08 0.00 59.71 o -7 10 0 0.08 14.25 38.47 o -6 10 0 62.54 91.36 19.53 o -5 10 0 1.98 0.00 16.37 o -4 10 0 873.73 893.58 41.46 o -3 10 0 736.20 739.42 36.26 o -2 10 0 1.05 0.00 15.25 o -1 10 0 139.15 143.55 17.49 o 0 10 0 76.72 55.40 14.01 o 1 10 0 319.51 322.38 24.17 o 2 10 0 148.56 136.63 22.97 o 3 10 0 221.39 196.67 24.91 o 4 10 0 148.63 132.38 24.71 o 5 10 0 132.08 116.54 21.92 o 6 10 0 11.69 51.56 24.30 o 7 10 0 4.49 26.16 25.26 o -7 11 0 12.21 25.33 32.02 o -6 11 0 66.35 82.90 27.45 o -5 11 0 121.79 116.29 27.28 o -4 11 0 90.18 93.38 19.17 o -3 11 0 9.53 12.85 15.99 o -2 11 0 0.79 0.00 15.42 o -1 11 0 0.57 0.00 14.95 o 0 11 0 0.16 19.78 13.09 o 1 11 0 3.03 19.57 14.55 o 2 11 0 396.27 455.75 35.93 o 3 11 0 441.72 425.86 35.90 o 4 11 0 6.17 46.22 19.96 o 5 11 0 1.28 0.00 21.10 o 6 11 0 43.49 77.71 28.74 o -6 12 0 22.28 16.97 34.09 o -5 12 0 4.71 34.50 19.82 o -4 12 0 120.37 139.53 20.85 o -3 12 0 112.29 78.87 19.36 o -2 12 0 364.61 338.32 27.88 o -1 12 0 127.94 80.15 18.23 o 0 12 0 288.52 301.54 27.49 o 1 12 0 181.99 196.27 27.39 o 2 12 0 61.81 112.67 23.95 o 3 12 0 35.20 21.92 29.21 o 4 12 0 47.25 68.11 31.65 o -4 13 0 19.76 0.00 18.12 o -3 13 0 2.34 14.38 21.19 o -2 13 0 13.03 42.58 16.90 o -1 13 0 2.66 0.00 16.82 o 0 13 0 95.18 127.27 23.63 o 1 13 0 68.45 69.36 29.81 o 2 13 0 61.71 54.89 39.76 o -2 -13 1 3.57 0.00 24.58 o -1 -13 1 96.21 107.98 33.27 o 0 -13 1 30.80 17.98 21.38 o 1 -13 1 2.25 16.60 21.34 o 2 -13 1 129.77 140.56 22.34 o 3 -13 1 166.23 134.71 26.07 o 4 -13 1 31.62 33.07 20.32 o -4 -12 1 214.84 188.07 29.13 o -3 -12 1 11.65 0.00 23.41 o -2 -12 1 0.41 3.53 21.13 o -1 -12 1 375.39 389.28 34.29 o 0 -12 1 393.32 403.20 32.12 o 1 -12 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28.16 o 6 -6 1 6.26 0.00 17.83 o 7 -6 1 280.10 318.75 27.59 o 8 -6 1 22.33 56.09 28.63 o 9 -6 1 48.63 88.27 49.65 o 10 -6 1 5.45 18.77 40.76 o -10 -5 1 37.30 26.64 62.10 o -9 -5 1 6.86 30.29 16.86 o -8 -5 1 0.99 25.42 15.18 o -7 -5 1 29.84 31.82 14.25 o -6 -5 1 17.94 7.30 13.56 o -5 -5 1 308.86 324.25 23.00 o -4 -5 1 487.51 502.76 26.53 o -3 -5 1 1214.35 1239.28 38.43 o -2 -5 1 8940.46 8913.16 68.32 o -1 -5 1 1387.60 1342.42 28.09 o 0 -5 1 2605.42 2625.20 38.48 o 1 -5 1 80.15 74.55 9.05 o 2 -5 1 5014.24 4803.64 54.53 o 3 -5 1 88.05 67.32 9.61 o 4 -5 1 4128.98 4117.58 62.09 o 5 -5 1 395.20 370.69 22.22 o 6 -5 1 20.33 2.73 13.88 o 7 -5 1 3.77 0.00 13.27 o 8 -5 1 87.24 46.58 14.83 o 9 -5 1 46.58 16.33 27.59 o 10 -5 1 87.91 82.48 65.04 o -10 -4 1 20.85 22.69 50.95 o -9 -4 1 5.91 27.98 22.95 o -8 -4 1 73.47 86.72 17.84 o -7 -4 1 159.18 170.69 21.17 o -6 -4 1 491.69 459.86 29.69 o -5 -4 1 72.73 65.41 15.06 o -4 -4 1 6607.28 6419.16 89.85 o -3 -4 1 2.55 0.00 10.17 o -2 -4 1 384.84 363.99 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