#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:26:49 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199119 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/21/2242144.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_2242144 _cell_angle_alpha 90.000 _cell_angle_beta 99.834 _cell_angle_gamma 90.000 _cell_length_a 8.7271 _cell_length_b 5.2950 _cell_length_c 20.1403 _exptl_crystal_F_000 396.00 _reflns_d_resolution_high 0.8941 _cod_data_source_file hb7672IIsup3.hkl _cod_data_source_block II _shelx_title ' DCIII STADI4 RT 27-02-01' _shelx_refln_list_code 4 _shelx_f_calc_maximum 83.40 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 6015.89 6359.70 51.29 o 4 0 0 1312.63 1296.03 13.48 o 6 0 0 0.99 1.19 0.42 o 8 0 0 416.98 414.15 4.19 o 1 1 0 6955.58 7723.38 34.28 o 2 1 0 1199.36 1213.25 19.70 o 3 1 0 1.06 1.89 0.31 o 4 1 0 418.78 428.77 10.08 o 5 1 0 68.82 78.73 1.38 o 6 1 0 0.93 1.56 0.34 o 7 1 0 29.36 33.40 1.15 o 8 1 0 118.78 125.06 2.22 o 9 1 0 0.00 0.76 1.13 o 0 2 0 1.73 3.55 0.33 o 1 2 0 136.08 141.41 1.38 o 2 2 0 22.68 30.51 0.70 o 3 2 0 0.01 1.16 0.56 o 4 2 0 722.60 786.75 4.87 o 5 2 0 79.19 79.31 2.40 o 6 2 0 1.30 1.48 0.77 o 7 2 0 15.90 18.67 0.93 o 8 2 0 84.94 83.50 8.95 o 9 2 0 0.25 -0.18 0.30 o 1 3 0 42.37 42.42 1.55 o 2 3 0 61.10 73.95 1.32 o 3 3 0 111.61 114.81 2.92 o 4 3 0 70.87 74.63 2.08 o 5 3 0 42.67 41.61 1.24 o 6 3 0 25.78 20.71 0.96 o 7 3 0 65.68 54.93 6.21 o 8 3 0 2.28 1.31 0.38 o 0 4 0 2.90 2.05 0.45 o 1 4 0 0.74 0.83 0.38 o 2 4 0 31.74 34.26 2.01 o 3 4 0 7.72 10.58 2.14 o 4 4 0 18.38 19.76 0.93 o 5 4 0 37.61 38.28 1.48 o 6 4 0 0.24 0.56 0.33 o 7 4 0 1.95 0.32 0.47 o 1 5 0 6.68 7.58 0.83 o 2 5 0 9.20 7.69 1.43 o 3 5 0 0.02 0.47 0.95 o 4 5 0 0.47 0.81 0.71 o 5 5 0 2.40 0.69 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55.58 52.13 1.45 o -4 4 2 10.58 11.57 0.75 o -3 4 2 224.39 226.60 3.91 o -2 4 2 82.36 81.09 1.70 o -1 4 2 76.38 72.50 3.54 o 0 4 2 20.75 25.20 0.99 o 1 4 2 109.69 114.47 2.00 o 2 4 2 16.55 16.04 1.39 o 3 4 2 25.26 26.89 1.07 o 4 4 2 12.23 9.73 1.62 o 5 4 2 26.48 23.37 2.34 o 6 4 2 30.30 26.41 1.40 o -5 5 2 7.51 6.47 0.56 o -4 5 2 0.95 1.13 0.98 o -3 5 2 86.49 88.46 2.64 o -2 5 2 243.81 232.64 20.64 o -1 5 2 163.81 158.65 9.14 o 0 5 2 136.28 143.92 2.53 o 1 5 2 105.81 109.78 4.00 o 2 5 2 16.56 18.25 0.91 o 3 5 2 4.08 3.86 0.52 o 4 5 2 2.43 2.54 0.45 o -9 0 3 215.82 226.13 5.77 o -7 0 3 1.65 1.33 0.42 o -5 0 3 10.10 13.36 0.89 o -3 0 3 9.33 8.04 0.39 o -1 0 3 3044.20 2804.39 25.34 o 1 0 3 3154.29 3048.22 14.11 o 3 0 3 1060.19 1012.78 5.40 o 5 0 3 42.06 42.77 1.14 o 7 0 3 383.43 380.16 3.96 o 9 0 3 25.10 22.20 1.42 o -9 1 3 54.03 55.80 3.67 o -8 1 3 127.53 132.13 4.58 o -7 1 3 0.27 -0.05 0.92 o -6 1 3 111.80 115.86 1.89 o -5 1 3 44.22 48.92 1.08 o -4 1 3 195.29 205.53 2.37 o -3 1 3 502.30 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46.17 44.32 2.65 o -9 0 5 139.54 148.06 2.33 o -7 0 5 11.45 9.43 0.70 o -5 0 5 240.91 247.78 3.09 o -3 0 5 277.67 222.37 1.84 o -1 0 5 45.72 44.32 0.63 o 1 0 5 3895.51 3730.43 16.46 o 3 0 5 0.39 -0.17 0.28 o 5 0 5 1.37 -0.03 0.87 o 7 0 5 17.54 18.08 0.90 o 9 0 5 25.30 22.48 1.10 o -9 1 5 0.96 1.12 1.30 o -8 1 5 90.42 95.68 2.92 o -7 1 5 229.50 235.49 3.05 o -6 1 5 55.59 53.29 2.04 o -5 1 5 32.11 35.07 2.53 o -4 1 5 12.29 14.21 0.56 o -3 1 5 344.28 335.80 4.18 o -2 1 5 1747.14 1642.78 6.60 o -1 1 5 1473.57 1435.58 9.15 o 0 1 5 642.23 615.14 5.47 o 1 1 5 307.80 292.26 4.23 o 2 1 5 15.54 13.78 0.64 o 3 1 5 1203.63 1199.12 16.82 o 4 1 5 8.24 9.77 0.54 o 5 1 5 445.93 443.83 5.95 o 6 1 5 189.87 189.09 2.82 o 7 1 5 27.85 26.86 2.01 o 8 1 5 86.41 81.74 2.19 o -9 2 5 0.68 -0.32 0.32 o -8 2 5 172.77 167.52 2.57 o -7 2 5 12.74 8.87 1.62 o -6 2 5 45.67 42.68 1.26 o -5 2 5 52.46 55.24 1.30 o -4 2 5 10.29 9.71 0.55 o -3 2 5 435.28 479.67 4.92 o -2 2 5 9.57 12.23 1.16 o -1 2 5 232.69 220.36 1.92 o 0 2 5 453.19 430.03 2.82 o 1 2 5 50.94 55.95 1.01 o 2 2 5 190.81 184.94 2.05 o 3 2 5 663.21 644.92 4.23 o 4 2 5 190.94 171.55 2.20 o 5 2 5 7.32 9.18 0.90 o 6 2 5 62.66 66.46 1.62 o 7 2 5 17.76 15.70 0.86 o 8 2 5 3.23 3.56 1.14 o -8 3 5 3.79 4.69 0.73 o -7 3 5 15.05 15.20 1.13 o -6 3 5 17.75 22.10 1.44 o -5 3 5 55.12 55.11 1.45 o -4 3 5 0.16 0.24 0.38 o -3 3 5 205.99 210.28 3.59 o -2 3 5 430.19 443.97 5.08 o -1 3 5 7.89 10.56 1.89 o 0 3 5 251.50 286.52 2.73 o 1 3 5 528.12 537.74 4.00 o 2 3 5 0.79 2.91 0.44 o 3 3 5 148.08 154.94 2.22 o 4 3 5 79.67 77.46 1.69 o 5 3 5 81.03 81.33 3.33 o 6 3 5 4.86 3.47 0.55 o 7 3 5 44.66 42.54 1.67 o -7 4 5 29.49 24.80 1.26 o -6 4 5 1.12 0.86 0.34 o -5 4 5 20.51 19.45 1.30 o -4 4 5 154.16 161.49 3.59 o -3 4 5 367.54 367.69 5.61 o -2 4 5 146.18 143.75 2.36 o -1 4 5 12.23 15.58 1.09 o 0 4 5 116.38 127.85 2.18 o 1 4 5 151.35 147.49 2.37 o 2 4 5 525.92 531.03 5.55 o 3 4 5 0.48 -0.44 0.56 o 4 4 5 26.82 30.23 3.94 o 5 4 5 6.18 8.46 0.64 o 6 4 5 42.83 36.47 1.54 o 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