#------------------------------------------------------------------------------ #$Date: 2022-01-01 06:19:30 +0200 (Sat, 01 Jan 2022) $ #$Revision: 271667 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108913.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_2108913 _cell_angle_alpha 90.000 _cell_angle_beta 98.858 _cell_angle_gamma 90.000 _cell_length_a 5.0897 _cell_length_b 10.2131 _cell_length_c 13.7895 _exptl_crystal_F_000 360.00 _reflns_d_resolution_high 0.8400 _cod_data_source_file xk50860.39GPasup8.hkl _cod_data_source_block 0.39GPa _shelx_title ' monoclinic in P21/c No14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 197.99 _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 0 0 1918.47 1756.26 25.26 o 1 1 0 5857.93 5808.15 20.33 o 2 1 0 800.05 754.54 12.78 o 3 1 0 590.82 579.93 27.68 o 1 2 0 321.50 346.39 8.26 o 2 2 0 1509.53 1663.12 14.77 o 3 2 0 117.88 117.93 5.76 o 4 2 0 18.85 27.98 5.44 o 2 3 0 83.94 80.07 4.20 o 3 3 0 136.75 133.70 5.57 o 4 3 0 98.62 110.69 7.99 o 5 3 0 0.52 4.72 8.39 o 2 4 0 239.42 242.79 15.14 o 3 4 0 162.72 197.24 8.41 o 4 4 0 21.83 17.80 3.64 o 5 4 0 53.56 56.54 7.16 o 3 5 0 46.21 53.88 6.07 o 4 5 0 1.30 3.32 3.12 o 5 5 0 12.03 10.74 5.04 o 4 6 0 7.31 5.04 3.59 o 5 6 0 0.01 3.52 4.70 o -3 1 1 285.00 281.87 15.33 o -2 1 1 110.45 103.71 5.96 o -1 1 1 12.79 14.39 0.74 o 1 1 1 1745.90 1536.19 23.30 o 2 1 1 92.25 113.50 5.12 o 3 1 1 5.68 2.85 2.70 o -4 2 1 105.76 107.75 9.45 o -3 2 1 621.23 583.59 12.68 o -2 2 1 53.80 52.53 2.67 o -1 2 1 347.13 321.06 7.26 o 1 2 1 685.18 692.23 14.54 o 2 2 1 245.09 229.18 5.57 o 3 2 1 35.77 39.95 3.32 o 4 2 1 0.68 -5.55 6.67 o -4 3 1 110.40 108.42 7.40 o -3 3 1 5.94 8.27 1.88 o -2 3 1 445.56 570.65 7.59 o 2 3 1 13.80 11.11 1.32 o 3 3 1 17.24 14.60 2.12 o 4 3 1 409.74 375.89 13.61 o 5 3 1 24.11 26.37 9.33 o -5 4 1 32.58 42.28 6.45 o -4 4 1 0.00 -1.95 2.43 o -3 4 1 13.70 18.07 2.36 o -2 4 1 26.42 34.00 4.28 o 2 4 1 2.15 1.10 2.09 o 3 4 1 16.78 18.59 2.58 o 4 4 1 7.79 8.71 3.05 o 5 4 1 58.50 78.46 9.76 o -5 5 1 6.08 6.43 4.97 o -4 5 1 9.11 15.32 3.44 o -3 5 1 62.18 59.00 6.40 o 3 5 1 8.31 9.85 2.69 o 4 5 1 42.16 56.07 6.05 o 5 5 1 1.33 -2.58 4.69 o -5 6 1 10.30 20.49 6.22 o -4 6 1 0.94 7.32 4.23 o 4 6 1 2.27 -4.61 4.94 o 5 6 1 0.72 2.16 5.18 o -1 0 2 6.97 5.16 2.71 o 0 0 2 225.64 241.32 4.07 o 1 0 2 23.97 24.75 1.99 o 2 0 2 1955.62 2113.19 55.02 o -3 1 2 6.48 1.41 3.70 o -2 1 2 5.94 4.45 1.01 o -1 1 2 202.13 217.88 3.48 o 0 1 2 71.74 56.09 3.74 o 1 1 2 87.96 84.42 2.28 o 2 1 2 0.66 -0.84 0.84 o 3 1 2 56.03 61.42 3.97 o -4 2 2 7.07 3.69 4.43 o -3 2 2 143.08 117.13 4.04 o -2 2 2 14.64 15.46 1.27 o -1 2 2 483.69 489.69 8.32 o 1 2 2 117.64 93.74 4.49 o 2 2 2 674.39 753.45 10.55 o 3 2 2 5.25 3.95 1.74 o 4 2 2 5.93 6.60 3.41 o -4 3 2 24.88 29.74 4.34 o -3 3 2 1.37 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o -4 3 3 75.34 82.67 7.83 o -3 3 3 0.35 -0.10 1.63 o -2 3 3 32.62 26.22 2.27 o -1 3 3 960.29 959.81 25.55 o 2 3 3 1.24 1.96 0.89 o 3 3 3 156.67 146.78 6.44 o 4 3 3 423.08 406.29 14.34 o 5 3 3 24.46 36.95 14.72 o -5 4 3 7.37 4.28 4.77 o -4 4 3 3.49 -3.45 5.09 o -3 4 3 3.12 7.10 2.08 o -2 4 3 17.95 18.32 2.50 o 2 4 3 53.91 41.44 7.66 o 3 4 3 12.22 14.43 3.13 o 4 4 3 49.44 53.14 5.64 o 5 4 3 30.72 17.32 6.32 o -5 5 3 5.90 5.44 5.83 o -4 5 3 4.76 4.21 2.83 o -3 5 3 89.43 117.79 8.09 o 3 5 3 18.54 13.12 3.95 o 4 5 3 4.62 -4.57 4.57 o 5 5 3 0.26 -5.93 9.62 o -5 6 3 0.23 1.54 5.86 o -4 6 3 21.12 27.58 6.93 o 4 6 3 6.55 5.95 17.74 o -1 0 4 39201.48 44191.62 182.59 o 0 0 4 6082.77 5126.32 23.93 o 1 0 4 639.49 515.35 7.79 o 2 0 4 838.10 818.23 17.44 o -2 1 4 543.16 542.39 11.34 o -1 1 4 712.48 696.19 7.68 o 0 1 4 5704.99 5651.05 20.94 o 1 1 4 403.48 365.33 4.81 o 2 1 4 539.95 515.95 9.21 o 3 1 4 68.44 66.88 4.70 o -4 2 4 11.49 5.55 5.17 o -3 2 4 289.79 360.91 21.70 o -2 2 4 136.59 158.59 4.42 o 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9 4.48 2.61 1.99 o 2 3 9 35.31 29.57 5.38 o 3 3 9 32.60 35.32 4.86 o 4 3 9 7.44 5.91 6.88 o -4 4 9 0.04 -2.09 5.35 o -3 4 9 0.97 -3.42 3.42 o -2 4 9 18.90 13.65 5.60 o -1 4 9 0.17 2.74 2.56 o 3 4 9 22.96 21.41 7.10 o 4 4 9 3.48 3.38 4.34 o -4 5 9 0.35 -3.63 5.36 o -3 5 9 6.93 -0.55 4.48 o -2 5 9 4.02 2.91 4.03 o -4 6 9 1.01 -2.41 6.82 o -3 6 9 0.53 0.22 7.08 o -1 0 10 53.37 55.43 5.93 o 0 0 10 27.28 27.22 3.19 o 1 0 10 109.14 135.28 6.72 o 2 0 10 101.86 101.73 9.33 o -2 1 10 11.85 21.36 5.23 o -1 1 10 3.66 3.47 2.04 o 0 1 10 55.68 73.70 4.12 o 1 1 10 1.75 -1.81 1.81 o 2 1 10 20.47 18.71 3.04 o 3 1 10 6.42 6.03 11.16 o -3 2 10 0.49 5.51 4.77 o -2 2 10 4.98 7.77 2.55 o -1 2 10 0.09 2.54 2.86 o 0 2 10 18.38 27.69 3.44 o 1 2 10 35.42 37.98 4.79 o 2 2 10 3.30 3.52 2.70 o 3 2 10 1.64 3.38 5.37 o 4 2 10 2.08 7.47 31.60 o -4 3 10 0.22 -1.32 7.86 o -3 3 10 0.87 -1.81 3.13 o -2 3 10 1.13 -2.30 2.30 o -1 3 10 8.25 13.64 2.83 o 0 3 10 2.22 3.03 2.51 o 2 3 10 8.67 1.67 2.93 o 3 3 10 1.06 7.31 4.26 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