#------------------------------------------------------------------------------ #$Date: 2020-03-28 08:19:52 +0200 (Sat, 28 Mar 2020) $ #$Revision: 249820 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/33/2243330.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_2243330 _cell_angle_alpha 90.000 _cell_angle_beta 100.601 _cell_angle_gamma 90.000 _cell_length_a 9.4060 _cell_length_b 8.8436 _cell_length_c 12.1445 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.8068 _cod_data_source_file pk2623Isup2.hkl _cod_data_source_block I _shelx_title ' UMD2019E_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 55.83 _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 3 0 0 80.35 79.12 0.81 o 4 0 0 2074.78 1952.72 12.68 o 5 0 0 1028.06 1048.48 6.69 o 6 0 0 524.19 539.20 3.56 o 7 0 0 0.01 -0.47 0.47 o 8 0 0 28.85 26.76 0.85 o 9 0 0 210.15 206.87 3.16 o 10 0 0 3.63 5.08 0.70 o 11 0 0 64.86 68.04 1.90 o 1 1 0 765.00 753.67 10.55 o 2 1 0 171.64 156.81 0.82 o 3 1 0 845.32 828.07 3.67 o 4 1 0 53.29 47.23 0.49 o 5 1 0 54.22 60.87 0.57 o 6 1 0 94.87 104.47 0.74 o 7 1 0 34.49 33.39 0.65 o 8 1 0 64.82 63.54 0.85 o 9 1 0 41.51 38.09 0.82 o 10 1 0 41.44 40.65 1.00 o 11 1 0 8.91 11.64 0.63 o 2 2 0 52.76 56.34 0.43 o 3 2 0 270.31 270.30 1.27 o 4 2 0 4.62 10.72 0.32 o 5 2 0 9.58 9.47 0.33 o 6 2 0 48.91 44.04 0.56 o 7 2 0 0.65 0.66 0.30 o 8 2 0 3.86 3.56 0.29 o 9 2 0 83.35 88.00 1.00 o 10 2 0 0.05 0.41 0.32 o 11 2 0 36.15 40.36 0.96 o 1 3 0 160.47 158.04 0.74 o 2 3 0 11.81 11.32 0.23 o 3 3 0 1.84 3.68 0.20 o 4 3 0 17.22 23.71 0.33 o 5 3 0 30.21 32.11 0.41 o 6 3 0 22.99 25.84 0.43 o 7 3 0 157.21 145.40 1.28 o 8 3 0 71.15 64.17 0.78 o 9 3 0 3.11 2.58 0.33 o 10 3 0 0.07 -0.03 0.26 o 0 4 0 1311.99 1448.35 7.43 o 1 4 0 18.21 14.00 0.28 o 2 4 0 68.17 64.81 0.50 o 3 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137.03 1.10 o -7 2 1 21.36 21.06 0.46 o -6 2 1 162.45 170.78 1.09 o -5 2 1 29.08 33.25 0.46 o -4 2 1 3.21 2.66 0.20 o -3 2 1 333.75 347.48 1.86 o -2 2 1 1.40 0.31 0.21 o -1 2 1 2.32 2.21 0.16 o 0 2 1 3.56 8.68 0.22 o 2 2 1 398.09 390.26 1.80 o 3 2 1 1556.89 1544.01 7.95 o 4 2 1 228.88 251.42 1.33 o 5 2 1 1.50 0.80 0.24 o 6 2 1 44.79 41.99 0.54 o 7 2 1 5.43 6.61 0.39 o 8 2 1 17.40 18.38 0.47 o 9 2 1 25.12 26.24 0.65 o 10 2 1 28.54 31.23 1.01 o 11 2 1 0.56 0.17 0.37 o -11 3 1 17.98 18.92 0.65 o -10 3 1 7.08 8.40 0.50 o -9 3 1 2.23 2.05 0.38 o -8 3 1 5.24 4.59 0.30 o -7 3 1 20.35 20.28 0.55 o -6 3 1 67.71 68.76 0.63 o -5 3 1 0.32 0.27 0.26 o -4 3 1 7.34 3.29 0.30 o -3 3 1 198.66 201.64 1.23 o -2 3 1 1388.36 1316.70 4.98 o -1 3 1 181.68 163.08 0.79 o 1 3 1 58.32 49.76 0.38 o 2 3 1 101.72 86.60 0.60 o 3 3 1 380.66 414.83 1.98 o 4 3 1 204.93 212.70 1.27 o 5 3 1 201.07 180.07 1.10 o 6 3 1 199.14 210.45 1.24 o 7 3 1 28.36 28.89 0.75 o 8 3 1 43.42 42.35 0.74 o 9 3 1 11.54 12.33 0.56 o 10 3 1 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75.68 0.75 o 5 5 2 29.19 28.16 0.53 o 6 5 2 191.98 183.02 1.16 o 7 5 2 20.44 25.94 0.50 o 8 5 2 2.42 2.10 0.37 o 9 5 2 7.30 7.67 0.49 o -9 6 2 37.02 38.86 1.15 o -8 6 2 0.07 -0.35 0.35 o -7 6 2 5.57 4.84 0.54 o -6 6 2 155.65 157.62 1.57 o -5 6 2 45.51 44.27 0.89 o -4 6 2 145.23 148.02 1.19 o -3 6 2 7.64 7.05 0.27 o -2 6 2 1.01 0.49 0.22 o -1 6 2 0.04 0.02 0.18 o 0 6 2 5.31 5.60 0.25 o 1 6 2 2.26 0.97 0.23 o 2 6 2 96.37 101.60 0.78 o 3 6 2 82.33 84.38 0.64 o 4 6 2 7.99 7.08 0.36 o 5 6 2 0.13 -0.26 0.26 o 6 6 2 1.92 0.34 0.39 o 7 6 2 11.58 15.13 0.58 o 8 6 2 0.68 0.13 0.59 o 9 6 2 21.58 20.48 0.85 o -8 7 2 2.25 3.55 0.61 o -7 7 2 15.10 14.74 0.68 o -6 7 2 7.81 7.77 0.57 o -5 7 2 118.75 113.04 1.22 o -4 7 2 232.91 231.96 1.55 o -3 7 2 260.73 268.51 1.41 o -2 7 2 57.51 60.83 0.60 o -1 7 2 2.41 2.09 0.30 o 0 7 2 0.39 0.15 0.26 o 1 7 2 111.92 113.99 0.79 o 2 7 2 178.44 185.59 1.19 o 3 7 2 0.29 0.62 0.29 o 4 7 2 56.39 59.31 0.61 o 5 7 2 46.32 46.04 0.69 o 6 7 2 5.60 4.74 0.45 o 7 7 2 11.79 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