#------------------------------------------------------------------------------ #$Date: 2022-03-18 04:54:17 +0200 (Fri, 18 Mar 2022) $ #$Revision: 273774 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108949.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_2108949 _cell_angle_alpha 90.000 _cell_angle_beta 99.150 _cell_angle_gamma 90.000 _cell_length_a 8.4850 _cell_length_b 13.7200 _cell_length_c 8.5680 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.8236 _cod_data_source_file xk50910.1GPa_25hUVsup5.hkl _cod_data_source_block 0.1GPa_25hUV _shelx_title ' 25hUV in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 37.14 _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 3 0 0 296.77 331.42 6.31 o 4 0 0 182.18 257.66 8.29 o 5 0 0 184.80 215.16 4.83 o 6 0 0 0.00 -1.04 1.62 o 7 0 0 5.16 11.60 2.38 o 8 0 0 0.45 5.08 2.76 o 9 0 0 1.07 6.37 3.04 o 10 0 0 0.06 1.96 8.03 o 3 1 0 69.55 96.85 2.02 o 4 1 0 7.61 20.00 1.66 o 5 1 0 3.51 4.11 0.84 o 6 1 0 11.06 12.40 1.46 o 7 1 0 36.49 34.04 2.21 o 8 1 0 8.37 8.32 1.96 o 9 1 0 0.44 3.07 1.97 o 10 1 0 2.83 2.29 4.02 o 2 2 0 49.43 71.68 5.45 o 3 2 0 154.31 165.78 2.86 o 4 2 0 10.68 18.59 0.96 o 5 2 0 0.47 2.31 0.86 o 6 2 0 0.73 -0.69 1.15 o 7 2 0 5.43 4.62 1.47 o 8 2 0 5.65 6.76 1.99 o 9 2 0 0.16 1.10 1.96 o 10 2 0 0.91 -0.04 3.73 o 3 3 0 58.99 62.41 4.83 o 4 3 0 70.83 81.96 2.85 o 5 3 0 37.46 35.30 2.00 o 6 3 0 6.54 4.61 1.36 o 7 3 0 0.43 -0.83 1.59 o 8 3 0 6.66 5.74 2.26 o 9 3 0 3.08 -2.76 2.76 o 10 3 0 2.83 -5.50 6.61 o 5 4 0 7.71 8.21 1.89 o 6 4 0 8.99 5.68 1.96 o 7 4 0 12.53 13.35 2.54 o 8 4 0 16.33 13.62 3.05 o 9 4 0 1.15 1.55 3.62 o -9 1 1 0.00 4.02 3.60 o -8 1 1 11.93 9.63 1.93 o -7 1 1 91.63 116.78 3.73 o -6 1 1 120.39 125.97 3.04 o -5 1 1 21.91 22.35 1.25 o -4 1 1 23.80 43.48 1.54 o -3 1 1 101.25 115.14 2.28 o 2 1 1 1.06 5.64 0.91 o 3 1 1 1026.01 1283.05 9.40 o 4 1 1 1202.29 1531.94 16.75 o 5 1 1 55.65 58.85 1.96 o 6 1 1 13.94 15.73 1.63 o 7 1 1 10.80 7.63 1.57 o 8 1 1 0.18 -0.65 1.76 o 9 1 1 1.14 -0.91 3.16 o -9 2 1 13.45 21.43 4.32 o -8 2 1 9.76 7.80 2.73 o -7 2 1 319.95 374.73 6.55 o -6 2 1 383.92 349.34 5.07 o -5 2 1 2.53 2.39 0.81 o -4 2 1 248.54 229.24 3.03 o -3 2 1 84.88 70.86 2.43 o -2 2 1 327.98 330.75 12.75 o 2 2 1 87.14 83.19 2.95 o 3 2 1 144.79 170.39 3.09 o 4 2 1 609.00 797.38 12.13 o 5 2 1 0.07 -0.83 0.83 o 6 2 1 13.64 24.27 1.84 o 7 2 1 0.62 1.63 1.46 o 8 2 1 1.35 -1.69 1.69 o 9 2 1 2.97 8.83 3.88 o -9 3 1 0.26 9.20 6.17 o -8 3 1 0.34 4.08 2.19 o -7 3 1 18.01 18.15 2.03 o -6 3 1 19.42 20.32 1.67 o -5 3 1 0.28 0.34 0.96 o -4 3 1 186.39 165.61 5.14 o -3 3 1 98.72 97.05 5.92 o 3 3 1 21.68 23.19 1.77 o 4 3 1 380.86 400.79 6.25 o 5 3 1 4.61 2.93 0.93 o 6 3 1 17.97 16.65 1.77 o 7 3 1 3.99 3.03 1.60 o 8 3 1 2.13 4.39 2.11 o 9 3 1 0.82 11.21 3.92 o -9 4 1 0.04 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14.84 5.37 2.50 o 8 2 3 0.02 0.29 2.39 o -9 3 3 0.69 3.05 3.11 o -8 3 3 1.40 -0.44 2.62 o -7 3 3 31.11 31.35 3.29 o -6 3 3 0.92 3.05 1.66 o -5 3 3 65.96 68.51 3.14 o -4 3 3 11.49 11.75 1.43 o -3 3 3 1.52 0.87 1.39 o -2 3 3 46.99 47.40 6.55 o 1 3 3 28.50 21.78 5.73 o 2 3 3 254.92 229.92 6.03 o 3 3 3 9.20 9.46 1.14 o 4 3 3 7.75 14.02 1.39 o 5 3 3 0.65 -1.30 1.30 o 6 3 3 0.50 0.94 1.73 o 7 3 3 5.32 0.92 2.15 o 8 3 3 0.59 3.24 3.98 o -9 4 3 2.46 11.80 5.83 o -8 4 3 0.35 4.01 3.63 o -7 4 3 95.17 99.85 6.61 o -6 4 3 36.65 42.13 4.19 o -5 4 3 68.78 44.96 4.61 o 4 4 3 34.27 30.46 3.37 o 5 4 3 3.88 3.49 2.18 o 6 4 3 2.35 0.48 2.66 o 7 4 3 2.99 -0.18 3.12 o 8 4 3 0.17 3.30 3.71 o -10 0 4 1.51 6.34 7.30 o -9 0 4 0.13 2.93 3.69 o -8 0 4 2.28 5.99 2.91 o -7 0 4 1.23 3.07 2.71 o -6 0 4 19.70 13.86 2.96 o -5 0 4 30.72 20.97 2.12 o -4 0 4 36.19 40.20 2.47 o -3 0 4 77.98 88.56 3.01 o -2 0 4 72.82 78.98 3.08 o -1 0 4 13.69 14.27 2.28 o 0 0 4 1277.81 1376.97 12.81 o 1 0 4 1379.43 1376.84 11.09 o 2 0 4 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5 3.93 3.57 2.16 o 7 3 5 4.51 4.56 3.05 o -8 4 5 1.75 3.06 6.15 o -7 4 5 16.90 14.95 3.92 o -6 4 5 10.30 17.50 3.78 o -5 4 5 0.91 0.77 2.53 o -4 4 5 12.63 6.87 2.79 o 2 4 5 19.59 17.91 3.71 o 3 4 5 55.23 51.12 3.97 o 4 4 5 1.30 -2.45 2.99 o 5 4 5 4.69 1.36 2.49 o 6 4 5 2.94 0.57 3.28 o 7 4 5 5.69 -1.16 3.81 o -8 0 6 0.21 6.16 4.87 o -7 0 6 33.99 42.60 7.66 o -6 0 6 6.05 4.95 2.48 o -5 0 6 7.91 1.97 2.09 o -4 0 6 53.88 60.24 4.01 o -3 0 6 140.54 175.87 5.58 o -1 0 6 25.12 21.55 2.47 o 0 0 6 21.92 23.94 2.22 o 1 0 6 6.21 11.18 2.61 o 2 0 6 3.31 10.43 2.88 o 3 0 6 155.00 242.08 11.08 o 4 0 6 244.77 596.94 70.10 o 5 0 6 7.06 12.92 3.35 o 6 0 6 4.70 8.28 3.03 o 7 0 6 0.81 1.74 4.45 o -8 1 6 1.55 1.76 3.32 o -7 1 6 13.75 15.78 4.54 o -6 1 6 4.73 1.57 2.37 o -5 1 6 1.16 0.67 1.50 o -4 1 6 29.31 28.14 2.81 o -3 1 6 22.21 29.49 2.37 o -2 1 6 242.85 231.39 5.64 o -1 1 6 3.23 2.07 1.65 o 0 1 6 37.38 43.03 2.18 o 1 1 6 29.23 26.26 2.48 o 2 1 6 9.42 7.62 1.89 o 3 1 6 34.10 68.55 4.99 o 4 1 6 21.77 35.54 16.19 o 5 1 6 4.20 7.18 2.45 o 6 1 6 1.31 -0.65 2.01 o 7 1 6 0.01 3.95 3.33 o -8 2 6 0.46 0.95 5.05 o -7 2 6 0.18 3.23 4.81 o -6 2 6 1.36 -0.08 1.97 o -5 2 6 2.53 1.29 1.93 o -4 2 6 1.69 0.70 1.56 o -3 2 6 38.48 35.62 2.07 o -2 2 6 131.30 106.54 3.93 o -1 2 6 0.48 1.70 1.79 o 0 2 6 31.79 26.42 1.72 o 1 2 6 3.30 0.70 1.51 o 2 2 6 0.39 -1.17 1.75 o 3 2 6 4.62 6.20 2.03 o 4 2 6 1.73 -4.08 4.08 o 5 2 6 21.52 37.66 3.56 o 6 2 6 0.00 -1.18 2.03 o 7 2 6 3.35 9.50 3.35 o -8 3 6 3.58 4.48 11.88 o -7 3 6 16.33 22.77 5.87 o -6 3 6 26.40 30.55 3.79 o -5 3 6 16.20 20.90 2.69 o -4 3 6 12.00 13.16 1.97 o -3 3 6 240.04 256.72 6.49 o -2 3 6 150.77 135.36 4.68 o -1 3 6 0.93 0.20 1.52 o 0 3 6 13.48 11.14 1.63 o 1 3 6 9.74 10.87 1.71 o 2 3 6 0.42 -1.58 1.58 o 3 3 6 71.03 74.94 8.54 o 4 3 6 48.95 63.84 7.38 o 5 3 6 0.29 -2.56 2.56 o 6 3 6 0.00 -1.28 2.94 o 7 3 6 0.08 -4.29 6.74 o -7 4 6 11.68 14.11 4.80 o -6 4 6 0.49 0.34 3.21 o -5 4 6 0.26 -3.06 3.69 o -4 4 6 17.03 14.94 4.48 o -3 4 6 0.56 0.83 3.08 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