#------------------------------------------------------------------------------ #$Date: 2019-07-13 12:49:48 +0300 (Sat, 13 Jul 2019) $ #$Revision: 217004 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/17/2021727.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_2021727 _cell_angle_alpha 76.525 _cell_angle_beta 80.080 _cell_angle_gamma 76.808 _cell_length_a 8.1442 _cell_length_b 9.2736 _cell_length_c 17.1777 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.8400 _cod_data_source_file qp3031Isup2.hkl _cod_data_source_block I _shelx_title ' 20170104-c28-Al in P-1 # 2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.40 _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 0 779.72 601.70 15.47 o 2 0 0 12185.02 11318.05 89.03 o 3 0 0 14.53 5.74 3.92 o 4 0 0 814.92 779.85 26.81 o 5 0 0 473.81 435.12 34.43 o 6 0 0 2590.08 2680.74 78.76 o 7 0 0 1109.49 1116.41 75.85 o 8 0 0 36.60 29.76 8.91 o 9 0 0 118.56 111.95 20.32 o -9 1 0 166.70 162.36 14.88 o -8 1 0 0.86 -2.12 6.28 o -7 1 0 38.10 18.03 11.85 o -6 1 0 5.68 -5.47 9.43 o -5 1 0 209.84 203.39 29.57 o -4 1 0 913.98 932.12 74.59 o -3 1 0 3350.58 2797.55 66.93 o -2 1 0 2493.99 2219.90 54.67 o -1 1 0 2079.75 2048.36 42.12 o 0 1 0 1283.59 1113.99 24.44 o 1 1 0 215.67 209.09 7.48 o 2 1 0 11686.49 11247.75 82.10 o 3 1 0 67.24 61.39 8.26 o 4 1 0 200.72 207.31 14.16 o 5 1 0 140.70 160.92 21.82 o 6 1 0 641.82 668.32 37.02 o 7 1 0 2.27 4.56 39.96 o 8 1 0 1393.56 1528.00 58.29 o 9 1 0 44.51 28.45 13.47 o -8 2 0 90.36 90.82 13.35 o -7 2 0 4.18 -2.76 10.27 o -6 2 0 119.29 107.49 16.04 o -5 2 0 930.24 1052.30 72.95 o -4 2 0 1405.23 1546.44 67.02 o -3 2 0 7.83 3.48 7.47 o -2 2 0 4697.88 4884.36 96.23 o -1 2 0 5229.77 4940.09 81.82 o 0 2 0 1445.51 1393.25 39.03 o 1 2 0 48.20 31.68 7.43 o 2 2 0 888.59 888.02 17.12 o 3 2 0 628.29 620.18 16.06 o 4 2 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