#------------------------------------------------------------------------------ #$Date: 2023-08-16 04:47:53 +0300 (Wed, 16 Aug 2023) $ #$Revision: 285783 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/28/2022836.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_2022836 _cell_angle_alpha 66.827 _cell_angle_beta 82.167 _cell_angle_gamma 82.246 _cell_length_a 3.8026 _cell_length_b 9.9190 _cell_length_c 11.5699 _exptl_crystal_F_000 184.00 _reflns_d_resolution_high 0.8384 _cod_data_source_file eq3010Csup4.hkl _cod_data_source_block C _shelx_title ' umt_dd8_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 48.88 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 2389.63 2065.58 65.42 o 2 0 0 58.02 52.16 0.98 o 3 0 0 122.56 120.75 1.75 o 4 0 0 28.59 28.12 1.25 o -4 1 0 20.61 23.96 1.44 o -3 1 0 1.47 1.60 0.55 o -2 1 0 129.33 126.32 1.63 o -1 1 0 317.33 305.27 2.88 o 1 1 0 829.21 787.61 7.59 o 2 1 0 50.24 56.76 1.14 o 3 1 0 78.48 80.70 1.84 o 4 1 0 4.78 4.20 0.96 o -4 2 0 0.13 1.70 0.76 o -3 2 0 45.88 48.61 1.02 o -2 2 0 6.67 7.56 0.47 o -1 2 0 38.54 45.82 0.97 o 0 2 0 117.71 131.47 1.52 o 1 2 0 33.93 37.22 0.68 o 2 2 0 51.99 53.77 1.06 o 3 2 0 39.12 45.65 1.42 o 4 2 0 21.81 23.34 1.20 o -4 3 0 3.63 5.06 1.27 o -3 3 0 33.64 34.47 1.12 o -2 3 0 532.63 536.43 6.64 o -1 3 0 3.35 4.20 0.75 o 0 3 0 143.61 119.71 1.54 o 1 3 0 1638.22 1559.02 19.41 o 2 3 0 3.87 4.33 0.67 o 3 3 0 2.78 3.59 0.75 o 4 3 0 5.30 6.19 1.09 o -4 4 0 4.53 7.24 1.36 o -3 4 0 6.48 6.15 1.09 o -2 4 0 21.73 23.08 1.12 o -1 4 0 18.29 20.55 1.01 o 0 4 0 956.25 979.24 11.06 o 1 4 0 216.92 215.04 2.66 o 2 4 0 149.37 144.73 1.75 o 3 4 0 8.80 9.58 0.81 o 4 4 0 13.24 17.23 1.56 o -3 5 0 92.62 93.76 2.46 o -2 5 0 0.83 0.85 0.80 o -1 5 0 13.67 17.28 0.89 o 0 5 0 24.94 24.37 0.67 o 1 5 0 86.67 94.20 1.39 o 2 5 0 141.91 136.13 1.78 o 3 5 0 49.16 50.61 1.33 o 4 5 0 11.94 9.51 1.21 o -3 6 0 12.60 14.08 1.24 o -2 6 0 0.59 1.70 0.94 o -1 6 0 206.31 194.78 3.11 o 0 6 0 52.45 57.76 1.12 o 1 6 0 58.39 65.59 1.24 o 2 6 0 2.08 1.48 0.63 o 3 6 0 401.86 386.05 4.59 o -3 7 0 157.36 151.89 2.91 o -2 7 0 79.23 79.38 2.15 o -1 7 0 22.02 24.19 0.96 o 0 7 0 43.96 46.94 1.13 o 1 7 0 9.46 10.88 0.91 o 2 7 0 7.39 10.76 0.81 o 3 7 0 220.08 213.92 2.98 o -2 8 0 10.77 13.13 1.30 o -1 8 0 127.87 126.56 1.99 o 0 8 0 105.22 93.60 1.61 o 1 8 0 0.79 1.02 0.60 o 2 8 0 10.67 12.61 0.90 o 3 8 0 0.14 -0.05 1.20 o -2 9 0 3.36 6.47 1.60 o -1 9 0 21.28 24.16 1.57 o 0 9 0 3.92 5.54 0.89 o 1 9 0 50.89 41.39 1.53 o 2 9 0 3.07 1.71 1.14 o -1 10 0 1.48 2.38 1.06 o 0 10 0 4.83 2.77 1.36 o 1 10 0 47.17 46.27 2.03 o 2 10 0 2.13 1.91 1.41 o -1 -10 1 0.19 3.76 1.16 o 0 -10 1 33.29 36.31 1.81 o -2 -9 1 37.12 40.37 2.19 o -1 -9 1 1.31 3.22 1.07 o 0 -9 1 77.66 66.69 1.84 o 1 -9 1 21.90 17.98 1.63 o -3 -8 1 7.27 4.71 1.81 o -2 -8 1 23.12 24.24 1.29 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0 6 1 60.51 61.40 1.09 o 1 6 1 0.13 0.63 0.56 o 2 6 1 0.11 0.05 0.61 o 3 6 1 156.80 161.18 2.34 o 4 6 1 22.51 25.48 1.59 o -3 7 1 224.33 216.68 4.48 o -2 7 1 286.10 287.68 4.38 o -1 7 1 1.93 2.44 0.78 o 0 7 1 8.42 10.10 0.71 o 1 7 1 5.48 7.47 0.71 o 2 7 1 128.08 123.77 1.89 o 3 7 1 21.06 21.92 0.91 o -2 8 1 239.83 238.94 4.15 o -1 8 1 36.00 37.58 1.06 o 0 8 1 28.23 31.32 1.03 o 1 8 1 33.93 33.26 1.13 o 2 8 1 60.37 55.27 1.35 o 3 8 1 46.00 48.44 1.67 o -2 9 1 214.46 208.34 4.50 o -1 9 1 3.81 4.92 0.67 o 0 9 1 30.24 23.79 1.30 o 1 9 1 155.24 128.51 2.07 o 2 9 1 0.04 0.13 1.18 o 3 9 1 13.44 13.39 1.65 o -1 10 1 10.19 14.58 2.56 o 0 10 1 0.75 3.75 0.80 o 1 10 1 21.03 21.70 1.23 o 2 10 1 1.80 2.93 1.02 o 0 11 1 6.32 6.14 1.08 o 1 11 1 0.03 1.67 1.24 o 0 -10 2 36.83 41.73 1.85 o -2 -9 2 8.17 11.28 1.58 o -1 -9 2 9.91 11.69 1.47 o 0 -9 2 31.52 28.59 1.52 o 1 -9 2 0.28 4.04 1.87 o -2 -8 2 9.44 12.87 1.71 o -1 -8 2 29.93 30.68 1.82 o 0 -8 2 1.00 0.99 0.88 o 1 -8 2 105.96 103.60 2.30 o 2 -8 2 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55.03 1.91 o -2 7 2 368.80 360.38 5.26 o -1 7 2 167.34 174.41 2.88 o 0 7 2 96.57 94.75 1.45 o 1 7 2 18.98 24.63 0.96 o 2 7 2 18.27 18.44 0.83 o 3 7 2 1.13 2.77 0.79 o -2 8 2 141.33 135.61 2.58 o -1 8 2 0.02 2.37 1.14 o 0 8 2 53.16 54.96 1.15 o 1 8 2 79.65 70.02 1.43 o 2 8 2 14.68 18.35 0.97 o 3 8 2 3.93 6.41 1.00 o -2 9 2 14.38 19.66 1.36 o -1 9 2 12.76 13.31 0.84 o 0 9 2 1.06 2.25 0.91 o 1 9 2 4.21 5.60 0.81 o 2 9 2 101.53 95.15 2.20 o 3 9 2 26.24 26.31 1.35 o -1 10 2 0.08 -0.87 1.20 o 0 10 2 9.78 9.52 1.45 o 1 10 2 1.63 1.32 1.14 o 2 10 2 29.42 23.87 1.77 o 0 11 2 22.77 18.53 1.37 o 1 11 2 1.76 3.29 1.21 o -1 -9 3 22.03 29.34 2.23 o 0 -9 3 5.83 6.57 1.15 o 1 -9 3 49.27 46.65 2.47 o -2 -8 3 25.96 23.69 1.97 o -1 -8 3 0.06 0.23 1.16 o 0 -8 3 0.81 1.75 0.91 o 1 -8 3 29.74 30.90 1.74 o 2 -8 3 2.30 -0.48 2.77 o -3 -7 3 15.16 14.03 2.27 o -2 -7 3 0.41 -0.26 1.06 o -1 -7 3 79.53 82.91 1.92 o 0 -7 3 1.17 0.67 0.89 o 1 -7 3 0.31 0.31 0.59 o 2 -7 3 0.81 3.17 1.91 o -3 -6 3 9.10 12.67 1.14 o -2 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