#------------------------------------------------------------------------------ #$Date: 2023-03-14 05:09:47 +0200 (Tue, 14 Mar 2023) $ #$Revision: 281859 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/42/2244219.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_2244219 _cell_angle_alpha 90.000 _cell_angle_beta 102.836 _cell_angle_gamma 90.000 _cell_length_a 7.8434 _cell_length_b 7.0795 _cell_length_c 10.9133 _exptl_crystal_F_000 458.00 _reflns_d_resolution_high 0.7688 _cod_data_source_file wm5668Isup2.hkl _cod_data_source_block I _shelx_title ' shelxt_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 139.73 _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 0 561.02 513.93 34.60 o 4 0 0 4399.11 4488.92 117.82 o 6 0 0 12272.81 11743.89 311.65 o 8 0 0 531.14 519.27 22.01 o 1 1 0 5585.04 5568.64 139.99 o 2 1 0 2261.26 2208.25 40.23 o 3 1 0 514.64 524.86 11.76 o 4 1 0 4594.09 4499.89 61.62 o 5 1 0 5160.56 5068.21 87.97 o 6 1 0 2113.06 2060.53 46.43 o 7 1 0 889.89 865.88 20.74 o 8 1 0 53.41 52.13 12.75 o 9 1 0 20.63 24.26 16.05 o 0 2 0 5396.82 6048.63 202.57 o 1 2 0 8048.96 7956.79 289.99 o 2 2 0 1782.50 1736.01 28.93 o 3 2 0 395.61 378.02 9.80 o 4 2 0 4850.76 4863.08 75.78 o 5 2 0 899.97 884.82 21.25 o 6 2 0 220.08 241.13 10.67 o 7 2 0 2288.34 2284.60 47.72 o 8 2 0 730.51 692.52 18.14 o 9 2 0 739.34 732.12 24.55 o 1 3 0 887.11 880.51 15.52 o 2 3 0 132.91 127.87 6.42 o 3 3 0 15002.39 14786.05 235.06 o 4 3 0 165.04 165.58 9.32 o 5 3 0 575.99 601.34 13.57 o 6 3 0 127.08 126.20 10.50 o 7 3 0 2774.65 2836.90 51.47 o 8 3 0 35.38 30.61 12.53 o 9 3 0 1212.47 1178.26 60.37 o 0 4 0 4508.43 4672.23 146.23 o 1 4 0 5217.19 5101.00 56.12 o 2 4 0 4030.35 3958.33 59.90 o 3 4 0 1125.01 1147.58 25.42 o 4 4 0 1745.24 1819.02 23.90 o 5 4 0 1029.68 1077.18 18.15 o 6 4 0 198.39 209.29 11.80 o 7 4 0 684.92 693.23 20.87 o 8 4 0 1863.12 1927.99 52.64 o 1 5 0 888.37 881.21 18.62 o 2 5 0 4024.57 3982.07 65.60 o 3 5 0 5.05 0.86 8.00 o 4 5 0 3345.08 3420.79 42.13 o 5 5 0 880.46 879.62 16.44 o 6 5 0 747.48 761.68 20.23 o 7 5 0 493.07 487.53 20.33 o 8 5 0 53.20 55.23 21.37 o 0 6 0 11092.06 11027.32 139.36 o 1 6 0 371.76 362.04 10.28 o 2 6 0 415.26 422.64 13.09 o 3 6 0 222.38 220.61 11.07 o 4 6 0 831.62 877.04 22.24 o 5 6 0 5.97 0.95 11.29 o 6 6 0 2934.94 3089.13 85.44 o 7 6 0 39.85 38.85 21.27 o 1 7 0 1988.00 1924.02 32.99 o 2 7 0 507.05 467.47 26.47 o 3 7 0 16.53 16.57 10.56 o 4 7 0 657.10 651.97 31.43 o 5 7 0 1618.39 1726.75 54.36 o 6 7 0 36.19 35.58 22.61 o 0 8 0 612.72 585.75 19.04 o 1 8 0 790.17 782.00 16.61 o 2 8 0 126.95 122.61 12.72 o 3 8 0 19.61 23.86 14.68 o 4 8 0 162.39 155.23 20.95 o 1 9 0 1.30 3.48 19.41 o 2 9 0 1.65 -17.08 27.86 o -9 0 1 3182.50 2980.85 96.75 o -7 0 1 1095.17 1089.94 28.03 o -5 0 1 414.21 426.13 16.74 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