#------------------------------------------------------------------------------ #$Date: 2022-01-01 06:19:30 +0200 (Sat, 01 Jan 2022) $ #$Revision: 271667 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108917.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_2108917 _cell_angle_alpha 90.000 _cell_angle_beta 98.646 _cell_angle_gamma 90.000 _cell_length_a 5.0987 _cell_length_b 10.1928 _cell_length_c 13.6660 _exptl_crystal_F_000 360.00 _reflns_d_resolution_high 0.8415 _cod_data_source_file xk50860.58GPasup12.hkl _cod_data_source_block 0.58GPa _shelx_title ' monoclinic_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 192.19 _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 1 1 0 5741.35 6117.09 20.84 o 2 1 0 810.67 742.35 13.16 o 3 1 0 631.21 542.73 20.52 o 1 2 0 314.44 349.83 8.14 o 2 2 0 1645.19 1811.07 16.29 o 3 2 0 115.87 113.13 6.19 o 4 2 0 11.18 12.37 13.79 o 2 3 0 77.01 76.12 4.29 o 3 3 0 150.87 138.50 6.12 o 4 3 0 107.09 134.89 10.70 o 2 4 0 313.17 298.74 13.26 o 3 4 0 154.47 181.36 8.28 o 4 4 0 16.33 10.87 4.02 o 5 4 0 53.30 37.06 7.33 o 3 5 0 48.24 71.88 8.08 o 4 5 0 0.10 0.13 5.02 o 5 5 0 9.93 18.05 7.63 o 4 6 0 9.56 4.71 5.99 o 5 6 0 1.58 26.22 9.83 o -3 1 1 283.72 218.34 15.23 o -2 1 1 112.20 105.20 6.30 o -1 1 1 14.60 15.26 0.91 o 1 1 1 1718.07 1908.77 14.38 o 2 1 1 119.03 143.36 4.82 o 3 1 1 6.49 2.50 3.39 o -4 2 1 112.78 71.34 19.73 o -3 2 1 566.26 551.18 13.30 o -2 2 1 47.16 41.16 2.45 o -1 2 1 316.55 280.17 6.93 o 1 2 1 646.73 739.71 13.14 o 2 2 1 263.41 249.28 6.17 o 3 2 1 41.20 41.02 4.05 o 4 2 1 1.21 -6.64 6.64 o -4 3 1 99.40 101.00 8.19 o -3 3 1 4.52 3.80 2.25 o -2 3 1 499.76 573.51 8.12 o 2 3 1 14.30 12.15 2.23 o 3 3 1 20.42 12.74 2.60 o 4 3 1 395.34 378.34 14.18 o 5 3 1 19.27 14.76 11.83 o -5 4 1 36.82 37.08 7.16 o -4 4 1 0.01 -3.76 3.76 o -3 4 1 14.20 14.54 2.99 o -2 4 1 21.87 28.60 4.40 o 2 4 1 3.43 -0.18 3.73 o 3 4 1 16.24 17.79 2.95 o 4 4 1 15.16 6.74 4.03 o 5 4 1 54.47 56.51 8.75 o -5 5 1 7.07 9.75 6.47 o -4 5 1 8.24 7.97 4.96 o -3 5 1 77.07 70.07 8.00 o 3 5 1 8.22 5.67 6.28 o 4 5 1 32.19 55.35 9.38 o 5 5 1 0.12 -7.92 7.92 o -5 6 1 14.62 19.94 7.71 o -4 6 1 2.59 8.49 6.05 o 4 6 1 3.24 -5.48 13.49 o 5 6 1 1.58 1.15 8.15 o 0 0 2 202.27 227.13 4.51 o 1 0 2 33.80 34.52 2.17 o -3 1 2 6.51 -3.72 7.70 o -2 1 2 4.71 3.30 1.38 o -1 1 2 193.90 185.60 3.42 o 0 1 2 62.35 48.34 4.08 o 1 1 2 85.17 98.16 2.78 o 2 1 2 0.23 -1.33 1.33 o 3 1 2 64.56 61.60 4.32 o -4 2 2 9.96 -8.58 8.58 o -3 2 2 119.53 106.48 4.58 o -2 2 2 11.66 14.22 1.66 o -1 2 2 407.21 391.76 6.71 o 1 2 2 123.16 110.57 5.26 o 2 2 2 701.43 908.68 12.41 o 3 2 2 2.16 -1.04 2.55 o 4 2 2 9.25 26.44 5.77 o -4 3 2 23.71 32.00 5.34 o -3 3 2 0.85 1.00 2.40 o -2 3 2 16.22 16.46 2.33 o -1 3 2 45.61 31.89 8.76 o 2 3 2 83.51 89.16 3.79 o 3 3 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