#------------------------------------------------------------------------------ #$Date: 2019-11-22 08:27:01 +0200 (Fri, 22 Nov 2019) $ #$Revision: 231198 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/85/2108552.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_2108552 _cell_angle_alpha 65.340 _cell_angle_beta 77.510 _cell_angle_gamma 68.730 _cell_length_a 10.5160 _cell_length_b 11.8730 _cell_length_c 13.0990 _exptl_crystal_F_000 852.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file dq5037PhaseIVsup4.hkl _cod_data_source_block PhaseIV _shelx_title ' twin_80k_twin1_hklf4 in P1 No1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 380.36 _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 0 0 -3 4.22 6.52 2.59 o 0 0 -4 1147.12 1149.81 10.73 o 0 0 -5 0.10 3.57 3.32 o 0 0 -6 3809.14 3619.73 27.89 o 0 0 7 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o -11 -1 2 38.06 38.79 11.60 o -11 -1 0 65.60 73.17 13.33 o -11 -1 -2 24.71 33.14 12.09 o -11 -1 -4 111.86 125.55 15.42 o -11 -1 -6 661.89 640.48 26.35 o -11 -1 -8 30.99 21.27 13.32 o -11 -2 5 11.45 10.85 8.94 o -11 -2 3 5.36 3.28 8.00 o -11 -2 1 204.81 198.43 16.74 o -11 -2 -1 42.28 46.18 11.85 o -11 -2 -3 217.82 215.12 16.36 o -11 -2 -5 89.83 91.47 13.66 o -11 -2 -7 385.54 368.59 20.94 o -11 -2 -9 79.63 93.62 14.30 o -11 -3 4 3.83 7.37 8.20 o -11 -3 2 81.57 79.78 9.91 o -11 -3 0 54.21 43.56 12.88 o -11 -3 -2 33.13 42.22 12.32 o -11 -3 -4 0.00 0.52 9.34 o -11 -3 -6 304.02 298.30 18.44 o -11 -3 -8 0.15 5.07 9.59 o -11 -4 3 66.33 60.47 9.68 o -11 -4 1 5.24 0.00 7.99 o -11 -4 -1 260.74 270.81 11.83 o -11 -4 -3 4.05 6.31 10.70 o -11 -4 -5 329.21 354.08 19.37 o -11 -4 -7 134.74 115.15 13.38 o -11 -4 -9 96.60 119.31 14.36 o -11 -5 4 8.70 13.05 9.72 o -11 -5 2 36.21 28.43 9.40 o -11 -5 0 0.14 2.42 7.71 o -11 -5 -2 51.39 51.89 7.73 o -11 -5 -4 226.45 209.96 16.02 o -11 -5 -6 1.76 0.00 10.46 o -11 -5 -8 7.74 12.23 9.86 o -11 -5 -10 68.38 67.84 11.50 o -11 -6 3 1.65 1.15 8.88 o -11 -6 1 179.24 183.27 12.51 o -11 -6 -1 26.42 27.15 8.42 o -11 -6 -3 73.94 68.80 9.03 o -11 -6 -5 86.05 83.51 8.54 o -11 -6 -7 0.31 1.13 9.94 o -11 -6 -9 94.24 99.96 13.17 o -11 -6 -11 45.73 63.88 20.46 o -11 -7 2 152.75 153.47 13.32 o -11 -7 0 272.63 270.73 14.51 o -11 -7 -2 197.23 207.86 12.84 o -11 -7 -4 17.49 21.11 8.48 o -11 -7 -6 13.04 7.61 10.23 o -11 -7 -8 166.82 179.36 15.24 o -11 -7 -10 16.85 16.77 10.12 o -11 -8 1 5.85 3.77 10.21 o -11 -8 -1 1.09 0.00 8.95 o -11 -8 -3 248.66 259.40 13.57 o -11 -8 -5 28.07 37.34 12.01 o -11 -8 -7 31.60 37.61 12.20 o -11 -8 -9 29.51 45.93 10.92 o -11 -8 -11 1.53 1.07 13.35 o -11 -9 0 120.56 122.60 12.91 o -11 -9 -2 18.41 20.58 9.31 o -11 -9 -4 15.84 19.89 11.16 o -11 -9 -6 128.44 119.04 14.61 o -11 -9 -8 88.37 84.61 13.27 o -11 -9 -10 1.18 1.24 8.94 o -11 -10 -1 0.05 0.00 14.00 o -11 -10 -3 472.63 454.88 23.47 o -11 -10 -5 21.29 19.01 11.88 o -11 -10 -7 0.34 0.00 11.87 o -11 -10 -9 9.53 6.76 13.35 o -11 -11 -4 145.45 124.10 24.19 o -11 -11 -6 167.36 174.77 23.43 o -11 -11 -8 236.82 239.39 18.87 o -12 0 -1 3.45 1.13 13.69 o -12 -1 2 0.03 5.08 13.58 o -12 -1 0 266.01 239.23 19.11 o -12 -1 -2 94.92 95.71 15.41 o -12 -1 -4 4.82 4.55 12.49 o -12 -2 1 4.19 0.00 13.57 o -12 -2 -1 0.30 0.00 13.17 o -12 -2 -3 1181.78 1251.54 34.98 o -12 -2 -5 8.88 11.97 12.53 o -12 -3 2 12.95 16.91 12.27 o -12 -3 0 95.37 89.78 15.27 o -12 -3 -2 0.39 4.06 13.17 o -12 -3 -4 163.56 187.01 17.08 o -12 -3 -6 3.24 6.34 15.03 o -12 -4 1 6.85 5.27 12.28 o -12 -4 -1 118.45 116.26 16.41 o -12 -4 -3 191.98 184.72 17.10 o -12 -4 -5 22.19 15.47 11.61 o -12 -4 -7 35.77 37.21 12.74 o -12 -5 2 74.98 79.85 15.37 o -12 -5 0 7.88 3.32 11.30 o -12 -5 -2 55.41 57.78 13.38 o -12 -5 -4 95.25 87.45 14.24 o -12 -5 -6 170.36 181.04 17.82 o -12 -5 -8 208.68 236.18 18.14 o -12 -6 1 2.20 0.00 9.94 o -12 -6 -1 119.31 109.02 14.53 o -12 -6 -3 49.09 49.51 13.58 o -12 -6 -5 99.74 107.23 15.56 o -12 -6 -7 253.67 282.56 19.29 o -12 -6 -9 28.08 15.55 11.68 o -12 -7 0 56.96 63.00 9.93 o -12 -7 -2 17.07 13.45 9.25 o -12 -7 -4 217.88 227.63 18.58 o -12 -7 -6 347.62 370.30 20.54 o -12 -7 -8 29.50 33.11 11.96 o -12 -8 -1 120.17 134.57 12.87 o -12 -8 -3 0.79 1.73 8.94 o -12 -8 -5 583.27 602.04 26.09 o -12 -8 -7 151.43 142.83 15.99 o -12 -8 -9 339.98 354.99 20.82 o -12 -9 -2 0.03 0.00 10.82 o -12 -9 -4 277.38 273.43 15.73 o -12 -9 -6 41.52 39.50 12.79 o -12 -9 -8 0.20 0.00 13.13 o -12 -10 -5 237.03 255.85 19.31 o