#------------------------------------------------------------------------------ #$Date: 2016-09-28 04:56:21 +0300 (Wed, 28 Sep 2016) $ #$Revision: 186803 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/42/1544213.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_1544213 _cell_angle_alpha 90.000 _cell_angle_beta 94.713 _cell_angle_gamma 90.000 _cell_length_a 6.6659 _cell_length_b 7.4965 _cell_length_c 34.7364 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file su4072Isup2.hkl _cod_data_source_block I _shelx_title ' csi in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 274.73 _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 1 0 0 72.48 71.67 7.69 o 2 0 0 2134.25 2134.45 40.53 o 3 0 0 9734.59 9577.42 260.99 o 4 0 0 21393.35 21054.30 487.37 o 5 0 0 390.50 395.23 27.79 o 6 0 0 1219.46 1103.49 54.25 o 7 0 0 1274.41 1234.06 76.73 o 1 1 0 338.71 378.78 5.75 o 2 1 0 9164.29 9242.38 106.73 o 3 1 0 223.75 202.61 6.95 o 4 1 0 74.07 117.56 8.89 o 5 1 0 1753.66 1668.37 37.10 o 6 1 0 1001.61 976.32 28.43 o 7 1 0 10.27 19.63 8.20 o 0 2 0 22807.56 23669.79 304.17 o 1 2 0 7954.50 8150.70 87.69 o 2 2 0 377.90 412.49 9.13 o 3 2 0 1206.13 1299.42 19.46 o 4 2 0 146.47 161.79 15.65 o 5 2 0 0.58 41.02 8.11 o 6 2 0 151.10 171.67 13.38 o 7 2 0 294.97 319.59 18.74 o 1 3 0 11828.29 12074.81 130.05 o 2 3 0 14927.46 15019.45 186.47 o 3 3 0 2933.95 2913.06 49.62 o 4 3 0 2306.69 2297.31 44.82 o 5 3 0 2611.94 2610.71 52.27 o 6 3 0 1136.25 1152.90 32.27 o 7 3 0 24.27 41.97 10.19 o 0 4 0 3838.91 3822.06 94.96 o 1 4 0 5249.22 5348.86 61.94 o 2 4 0 132.70 211.61 14.02 o 3 4 0 2176.09 2225.57 53.99 o 4 4 0 2573.88 2365.78 47.05 o 5 4 0 235.88 237.06 15.44 o 6 4 0 82.89 120.63 13.33 o 7 4 0 404.47 417.98 23.05 o 1 5 0 44.57 93.71 8.43 o 2 5 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12102.59 12344.59 131.00 o 3 3 2 8757.05 8545.47 128.67 o 4 3 2 2410.24 2418.53 46.44 o 5 3 2 852.30 879.54 25.27 o 6 3 2 1928.63 1907.31 44.26 o 7 3 2 617.59 646.12 25.05 o -7 4 2 220.76 258.64 20.15 o -6 4 2 1014.02 985.17 30.81 o -5 4 2 206.07 249.34 16.06 o -4 4 2 257.15 251.88 15.99 o -3 4 2 3191.40 3154.37 72.42 o -2 4 2 2891.47 2982.79 66.00 o -1 4 2 25.65 56.85 5.52 o 0 4 2 2890.48 3062.32 39.81 o 1 4 2 2292.44 2314.90 33.79 o 2 4 2 1811.37 1835.57 37.90 o 3 4 2 242.63 292.06 15.93 o 4 4 2 1874.95 1861.77 39.54 o 5 4 2 870.06 875.31 25.98 o 6 4 2 141.91 158.39 13.92 o 7 4 2 42.57 52.74 12.68 o -6 5 2 78.93 68.47 13.16 o -5 5 2 5.53 27.67 9.60 o -4 5 2 112.24 134.48 14.58 o -3 5 2 26.31 100.36 23.66 o -2 5 2 14.44 68.78 14.64 o -1 5 2 77.98 121.45 10.29 o 0 5 2 182.27 267.62 26.49 o 1 5 2 49.64 118.68 11.73 o 2 5 2 21.77 41.67 5.97 o 3 5 2 120.93 161.57 19.16 o 4 5 2 92.14 130.06 13.72 o 5 5 2 40.20 42.01 9.88 o 6 5 2 6.65 22.65 9.55 o -5 6 2 270.66 346.87 22.68 o -4 6 2 77.92 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