#------------------------------------------------------------------------------ #$Date: 2021-07-28 08:23:42 +0300 (Wed, 28 Jul 2021) $ #$Revision: 267783 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108848.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_2108848 _cell_angle_alpha 90.000 _cell_angle_beta 113.204 _cell_angle_gamma 90.000 _cell_length_a 12.8999 _cell_length_b 8.3264 _cell_length_c 15.4925 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file lo5092123TBB_200Ksup3.hkl _cod_data_source_block 123TBB_200K _shelx_title ' 123TBB_200k in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 516.67 _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 20030.48 19439.65 172.54 o 3 0 0 22220.52 21939.75 185.84 o 4 0 0 8.68 27.19 24.27 o 5 0 0 2974.72 2854.08 86.52 o 6 0 0 6757.41 6369.66 165.66 o 7 0 0 204.48 160.88 56.00 o 8 0 0 7026.11 6617.46 191.59 o 9 0 0 7151.41 7555.04 215.43 o 10 0 0 45.20 52.18 74.03 o 11 0 0 6478.23 6110.03 368.88 o 12 0 0 2072.32 2564.61 267.62 o 13 0 0 3828.05 4001.74 340.53 o 14 0 0 197.15 96.69 170.04 o 1 1 0 8139.17 8998.47 161.05 o 2 1 0 13880.58 13953.42 115.78 o 3 1 0 8696.79 8679.86 101.75 o 4 1 0 6600.29 6422.23 97.59 o 5 1 0 8049.34 8092.00 131.17 o 6 1 0 27191.43 27924.86 397.28 o 7 1 0 5091.32 5312.84 113.65 o 8 1 0 1927.20 1929.12 77.80 o 9 1 0 574.24 586.25 65.88 o 10 1 0 1152.23 1213.97 69.45 o 11 1 0 1512.18 1663.49 141.11 o 12 1 0 669.37 489.16 116.19 o 13 1 0 2507.41 2519.65 204.57 o 14 1 0 18.77 107.32 126.21 o 0 2 0 7294.81 6934.54 214.35 o 1 2 0 460.06 554.10 36.30 o 2 2 0 177294.52 171869.44 988.23 o 3 2 0 15387.14 14898.04 205.90 o 4 2 0 4440.83 4238.08 96.00 o 5 2 0 7005.50 7158.97 125.99 o 6 2 0 9449.59 9166.54 151.20 o 7 2 0 3732.54 3520.77 102.38 o 8 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4375.78 4407.62 95.56 o 4 2 1 30681.53 30045.29 285.54 o 5 2 1 8081.77 7601.05 130.69 o 6 2 1 863.38 850.52 50.78 o 7 2 1 3145.35 2935.40 81.92 o 8 2 1 1521.92 1514.65 62.83 o 9 2 1 5.42 0.00 51.70 o 10 2 1 293.72 311.30 56.97 o 11 2 1 923.83 991.68 104.66 o 12 2 1 346.13 521.14 120.80 o 13 2 1 314.27 311.17 114.31 o -14 3 1 22.56 182.52 137.90 o -13 3 1 3074.77 3286.88 239.46 o -12 3 1 145.34 98.99 110.33 o -11 3 1 3999.82 4241.70 258.72 o -10 3 1 47.31 29.88 41.79 o -9 3 1 1026.18 912.44 71.94 o -8 3 1 3800.27 3544.32 122.00 o -7 3 1 114.69 123.81 43.47 o -6 3 1 29248.85 28904.21 358.92 o -5 3 1 3727.60 3613.28 113.87 o -4 3 1 4846.47 4691.05 140.19 o -3 3 1 2997.36 2922.65 119.53 o -2 3 1 7.74 77.14 43.74 o -1 3 1 17568.67 17227.44 369.09 o 0 3 1 14.32 74.55 34.40 o 1 3 1 23.59 103.52 58.32 o 2 3 1 9606.92 9882.61 200.69 o 3 3 1 2351.86 2126.18 98.73 o 4 3 1 3134.21 3294.34 100.79 o 5 3 1 11700.91 11324.71 185.46 o 6 3 1 1992.74 1910.74 80.16 o 7 3 1 6562.92 6194.79 139.27 o 8 3 1 3816.26 3877.02 136.36 o 9 3 1 7087.68 6955.75 186.50 o 10 3 1 476.20 426.81 67.52 o 11 3 1 24.90 0.00 67.39 o 12 3 1 1952.06 1970.98 180.49 o 13 3 1 45.39 0.00 109.46 o -13 4 1 2330.79 2565.61 252.75 o -12 4 1 1107.38 1085.43 239.88 o -11 4 1 4806.70 4608.53 247.41 o -10 4 1 663.19 602.11 80.97 o -9 4 1 134.55 77.44 56.10 o -8 4 1 5579.07 5416.39 177.23 o -7 4 1 10452.37 10331.57 252.55 o -6 4 1 21724.63 20464.77 401.11 o -5 4 1 1948.94 1904.26 158.25 o -4 4 1 51938.67 51539.39 844.99 o -3 4 1 9586.62 9599.97 312.65 o -2 4 1 10.62 104.45 108.17 o -1 4 1 485.57 680.67 137.78 o 0 4 1 108421.49 107389.40 522.16 o 1 4 1 2.62 77.40 31.24 o 2 4 1 29062.32 29141.01 301.35 o 3 4 1 7480.38 7145.89 168.48 o 4 4 1 40018.52 38972.93 407.73 o 5 4 1 2612.49 2395.35 99.56 o 6 4 1 6417.28 6209.40 171.77 o 7 4 1 3510.64 3260.20 131.12 o 8 4 1 349.49 355.98 63.39 o 9 4 1 7879.59 8100.92 216.64 o 10 4 1 509.95 477.64 77.98 o 11 4 1 160.87 283.97 95.75 o 12 4 1 664.32 808.66 141.21 o 13 4 1 280.92 43.22 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