#------------------------------------------------------------------------------ #$Date: 2021-12-11 04:44:16 +0200 (Sat, 11 Dec 2021) $ #$Revision: 271339 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/24/2022486.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_2022486 _cell_angle_alpha 90.000 _cell_angle_beta 113.689 _cell_angle_gamma 90.000 _cell_length_a 11.6277 _cell_length_b 20.8495 _cell_length_c 11.0075 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.7496 _cod_data_source_file ef3025IIsup3.hkl _cod_data_source_block II _shelx_title ' lsd20201027a-14_c.res in P2(1) New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 214.35 _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 2 0 0 34230.80 35133.21 290.70 o 3 0 0 1570.69 1110.96 26.93 o 4 0 0 3272.65 4168.21 74.17 o 5 0 0 12728.18 13208.14 140.23 o 6 0 0 262.36 197.72 26.97 o 7 0 0 528.57 614.66 64.12 o 8 0 0 76.94 248.35 99.12 o 9 0 0 784.88 790.00 64.10 o 10 0 0 4.93 27.66 54.76 o 11 0 0 1333.92 1298.40 94.08 o 12 0 0 1086.68 963.79 120.00 o 13 0 0 945.19 991.12 233.10 o 14 0 0 53.33 -233.65 233.65 o 2 1 0 7518.25 6659.52 45.58 o 3 1 0 4355.03 4868.79 40.31 o 4 1 0 2474.28 2140.83 29.01 o 5 1 0 522.10 713.85 25.44 o 6 1 0 232.20 263.51 20.64 o 7 1 0 23.94 40.51 26.25 o 8 1 0 0.86 -16.88 25.63 o 9 1 0 36.50 1.69 38.01 o 10 1 0 71.64 72.92 38.85 o 11 1 0 0.92 64.24 43.20 o 12 1 0 215.40 295.68 59.77 o 13 1 0 1.79 130.82 144.40 o 14 1 0 30.84 -238.84 255.68 o 1 2 0 647.34 876.99 25.87 o 2 2 0 76.62 51.49 6.12 o 3 2 0 2839.74 3583.48 32.02 o 4 2 0 3332.28 2832.76 31.17 o 5 2 0 22310.77 24259.75 160.37 o 6 2 0 2766.35 2620.23 42.94 o 7 2 0 2437.99 2166.29 45.33 o 8 2 0 983.96 891.73 58.04 o 9 2 0 20.47 -23.75 31.83 o 10 2 0 181.90 261.01 43.84 o 11 2 0 1050.71 1121.90 106.14 o 12 2 0 274.38 207.18 70.01 o 13 2 0 8.99 -82.87 82.87 o 14 2 0 2.71 141.33 172.29 o 1 3 0 2718.93 3141.07 35.35 o 2 3 0 354.98 163.11 9.12 o 3 3 0 2884.32 3310.65 37.03 o 4 3 0 14671.72 16555.96 120.59 o 5 3 0 3350.87 3250.78 38.77 o 6 3 0 93.70 107.84 16.00 o 7 3 0 60.01 65.80 20.45 o 8 3 0 131.23 148.00 25.71 o 9 3 0 549.05 623.38 47.58 o 10 3 0 77.01 170.12 47.00 o 11 3 0 13.49 -49.46 49.46 o 12 3 0 271.71 218.18 104.40 o 13 3 0 335.60 386.66 97.16 o 14 3 0 352.09 178.31 171.84 o 0 4 0 622.48 206.33 14.28 o 1 4 0 13260.37 12712.70 96.71 o 2 4 0 1708.06 1878.78 23.01 o 3 4 0 0.06 5.25 6.77 o 4 4 0 6325.19 7090.81 58.98 o 5 4 0 2315.68 2354.86 36.40 o 6 4 0 1522.12 1398.39 37.22 o 7 4 0 234.97 232.02 25.89 o 8 4 0 577.13 629.48 40.59 o 9 4 0 802.23 745.56 50.15 o 10 4 0 427.22 451.52 119.40 o 11 4 0 540.59 487.19 85.34 o 12 4 0 330.42 417.02 93.41 o 13 4 0 155.77 90.67 87.15 o 14 4 0 105.68 9.22 173.58 o 1 5 0 8.74 29.24 8.57 o 2 5 0 576.22 698.95 17.64 o 3 5 0 4459.34 4061.96 48.94 o 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