#------------------------------------------------------------------------------ #$Date: 2016-09-30 04:25:12 +0300 (Fri, 30 Sep 2016) $ #$Revision: 186843 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/79/2107981.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_2107981 _cell_angle_alpha 90.000 _cell_angle_beta 100.976 _cell_angle_gamma 90.000 _cell_length_a 11.6874 _cell_length_b 17.9345 _cell_length_c 20.1975 _exptl_crystal_F_000 1520.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file eb5051tdst_et3n_165sup5.hkl _cod_data_source_block tdst_et3n_165 _shelx_title ' TDST_Et3N_temp_165 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 258.35 _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 1129.94 1189.28 101.79 o 2 0 -24 126.02 100.99 68.80 o 4 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481.52 95.50 o 0 4 -23 103.80 128.18 54.08 o 2 4 -23 497.66 469.04 41.17 o 4 4 -23 4.33 33.06 40.66 o 6 4 -23 11.75 -1.56 36.28 o -1 5 -23 210.24 243.25 89.94 o 1 5 -23 506.17 494.53 44.85 o 3 5 -23 102.46 88.44 42.99 o 5 5 -23 691.44 708.87 44.59 o 0 6 -23 3.70 -3.81 64.00 o 2 6 -23 241.12 213.97 46.13 o 4 6 -23 522.88 477.04 51.96 o 6 6 -23 207.86 203.28 36.69 o 1 7 -23 104.46 146.98 45.39 o 3 7 -23 357.41 334.18 43.78 o 5 7 -23 161.80 176.31 50.67 o 2 8 -23 13.69 24.82 41.44 o 4 8 -23 111.95 128.55 40.41 o -4 0 -22 398.33 332.24 164.23 o -2 0 -22 1777.78 1942.99 161.85 o 0 0 -22 4058.03 4063.04 91.82 o 2 0 -22 842.36 819.76 65.73 o 4 0 -22 1232.24 1179.27 66.13 o 6 0 -22 403.53 342.86 57.10 o 8 0 -22 236.32 257.16 57.73 o -3 1 -22 11.40 -54.73 114.79 o -1 1 -22 34.02 111.35 129.06 o 1 1 -22 26.91 38.23 43.50 o 3 1 -22 30.69 50.82 36.26 o 5 1 -22 5.35 -31.53 44.17 o 7 1 -22 106.15 96.76 38.21 o 9 1 -22 146.73 128.88 56.80 o -4 2 -22 71.29 32.53 112.01 o -2 2 -22 675.25 714.70 91.91 o 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464.05 37.98 o 5 9 -21 138.74 88.47 38.98 o 7 9 -21 24.81 -3.18 35.65 o 0 10 -21 399.44 427.60 51.63 o 2 10 -21 319.89 302.11 47.29 o 4 10 -21 334.41 308.13 38.93 o 6 10 -21 148.34 154.76 40.03 o 1 11 -21 96.11 131.36 47.29 o 3 11 -21 757.59 781.98 45.41 o 5 11 -21 60.02 30.27 40.11 o -6 0 -20 2451.72 2918.83 130.10 o -4 0 -20 241.90 221.99 106.09 o -2 0 -20 1643.46 1723.22 151.89 o 0 0 -20 1941.03 1880.07 76.02 o 2 0 -20 877.29 797.09 65.05 o 4 0 -20 817.81 863.13 51.67 o 6 0 -20 1006.81 1022.49 54.54 o 8 0 -20 483.95 414.44 61.74 o 10 0 -20 1207.37 1113.48 63.67 o -5 1 -20 67.68 -28.18 86.71 o -3 1 -20 177.26 210.94 108.84 o -1 1 -20 179.42 210.95 75.74 o 1 1 -20 281.53 240.20 40.72 o 3 1 -20 308.64 278.34 35.71 o 5 1 -20 300.68 275.67 37.28 o 7 1 -20 107.34 76.71 28.92 o 9 1 -20 215.50 243.58 38.62 o -6 2 -20 792.19 832.13 166.38 o -4 2 -20 39.10 18.37 102.91 o -2 2 -20 199.52 405.66 96.57 o 0 2 -20 841.15 877.13 54.16 o 2 2 -20 99.19 117.26 38.02 o 4 2 -20 152.09 174.04 34.31 o 6 2 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