#------------------------------------------------------------------------------ #$Date: 2016-09-30 04:25:12 +0300 (Fri, 30 Sep 2016) $ #$Revision: 186843 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/79/2107984.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_2107984 _cell_angle_alpha 90.000 _cell_angle_beta 100.958 _cell_angle_gamma 90.000 _cell_length_a 11.8006 _cell_length_b 18.0187 _cell_length_c 20.2013 _exptl_crystal_F_000 1520.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file eb5051tdst_et3n_temp_240sup8.hkl _cod_data_source_block tdst_et3n_temp_240 _shelx_title ' TDST_Et3N_temp_240 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 251.62 _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' 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 0 0 -24 619.96 683.72 54.84 o 2 0 -24 125.19 62.62 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148.04 41.34 o 0 4 -23 16.59 134.98 64.83 o 2 4 -23 255.54 307.66 62.04 o 4 4 -23 5.74 -38.81 55.16 o 6 4 -23 12.08 -18.88 60.29 o -1 5 -23 73.44 96.63 61.84 o 1 5 -23 294.00 153.28 58.47 o 3 5 -23 64.35 5.58 58.47 o 5 5 -23 361.53 319.60 44.91 o 7 5 -23 49.45 -38.29 58.92 o 0 6 -23 4.63 -24.06 37.67 o 2 6 -23 112.19 204.35 58.92 o 4 6 -23 232.45 143.41 55.03 o 6 6 -23 90.26 67.36 44.71 o 1 7 -23 56.89 38.74 34.15 o 3 7 -23 226.21 225.47 33.22 o 5 7 -23 74.25 48.28 36.01 o 2 8 -23 24.31 30.35 35.14 o 4 8 -23 40.05 36.92 29.93 o -4 0 -22 261.97 244.06 51.79 o -2 0 -22 984.04 1082.17 65.41 o 0 0 -22 2170.85 2241.04 70.60 o 2 0 -22 505.44 586.18 58.21 o 4 0 -22 849.93 727.98 61.97 o 6 0 -22 352.60 288.39 56.39 o 8 0 -22 111.42 85.92 64.11 o -3 1 -22 13.20 3.70 26.46 o -1 1 -22 30.79 -29.15 42.42 o 1 1 -22 8.97 -27.00 41.97 o 3 1 -22 19.13 -5.39 32.34 o 5 1 -22 5.12 -39.73 39.73 o 7 1 -22 50.30 33.71 46.59 o 9 1 -22 72.02 64.28 43.22 o -4 2 -22 30.73 3.66 29.74 o -2 2 -22 393.04 409.58 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34.23 o 7 9 -21 8.49 -18.62 25.80 o 0 10 -21 174.15 110.06 59.96 o 2 10 -21 200.52 184.97 55.22 o 4 10 -21 174.01 168.99 26.15 o 6 10 -21 83.09 81.73 33.32 o 1 11 -21 30.56 29.14 55.87 o 3 11 -21 354.77 337.47 34.21 o 5 11 -21 31.17 5.86 37.31 o -6 0 -20 1111.47 1066.53 54.58 o -4 0 -20 120.15 154.35 33.85 o -2 0 -20 872.34 873.01 63.34 o 0 0 -20 1031.68 998.19 62.49 o 2 0 -20 366.39 396.18 55.22 o 4 0 -20 448.25 389.17 56.20 o 6 0 -20 472.20 471.13 56.33 o 8 0 -20 368.51 211.42 59.25 o 10 0 -20 477.50 442.96 68.27 o -5 1 -20 52.93 56.73 28.58 o -3 1 -20 43.71 63.67 23.01 o -1 1 -20 68.81 5.03 34.30 o 1 1 -20 111.05 146.74 32.60 o 3 1 -20 224.30 207.77 36.69 o 5 1 -20 188.82 202.23 38.81 o 7 1 -20 41.04 25.56 39.21 o 9 1 -20 112.65 65.52 37.31 o -6 2 -20 473.97 403.02 50.07 o -4 2 -20 45.07 38.52 25.05 o -2 2 -20 229.58 224.29 42.28 o 0 2 -20 474.45 483.63 36.62 o 2 2 -20 98.01 88.67 46.92 o 4 2 -20 80.41 135.21 30.09 o 6 2 -20 207.09 189.80 34.68 o 8 2 -20 11.50 10.93 38.27 o 10 2 -20 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