#------------------------------------------------------------------------------ #$Date: 2022-01-01 06:19:30 +0200 (Sat, 01 Jan 2022) $ #$Revision: 271667 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108911.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_2108911 _cell_angle_alpha 90.000 _cell_angle_beta 99.111 _cell_angle_gamma 90.000 _cell_length_a 5.0993 _cell_length_b 10.2519 _cell_length_c 13.8445 _exptl_crystal_F_000 360.00 _reflns_d_resolution_high 0.8396 _cod_data_source_file xk50860.28GPasup6.hkl _cod_data_source_block 0.28GPa _shelx_title ' monoclinic in P21/c No14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 206.13 _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 2004.79 1832.62 51.34 o 1 1 0 6032.71 6021.41 14.39 o 2 1 0 740.05 779.16 9.69 o 3 1 0 581.01 546.56 13.51 o 1 2 0 332.62 364.08 6.49 o 2 2 0 1580.20 1672.06 21.02 o 3 2 0 125.62 135.28 4.80 o 4 2 0 21.53 25.92 8.48 o 2 3 0 80.23 89.65 3.54 o 3 3 0 136.88 132.25 4.28 o 4 3 0 102.28 120.23 7.11 o 5 3 0 0.10 4.61 11.10 o 2 4 0 237.02 259.54 14.22 o 3 4 0 162.73 201.73 6.56 o 4 4 0 28.87 24.84 3.86 o 5 4 0 60.44 66.90 7.31 o 3 5 0 44.58 53.70 5.38 o 4 5 0 1.98 2.27 3.71 o 5 5 0 15.35 16.59 6.96 o 4 6 0 11.48 8.78 4.96 o 5 6 0 0.04 -1.20 6.41 o -3 1 1 299.88 284.13 11.17 o -2 1 1 92.52 97.91 4.92 o -1 1 1 14.40 16.95 0.64 o 1 1 1 1732.31 1622.86 14.44 o 2 1 1 105.06 114.31 4.03 o 3 1 1 4.49 -2.23 3.13 o -4 2 1 116.44 111.13 7.98 o -3 2 1 599.13 613.78 9.87 o -2 2 1 58.32 56.24 2.26 o -1 2 1 338.82 331.68 6.31 o 1 2 1 664.33 718.91 10.38 o 2 2 1 240.13 240.23 4.36 o 3 2 1 40.50 46.17 3.24 o 4 2 1 3.08 -4.58 4.58 o -4 3 1 98.71 104.97 6.16 o -3 3 1 6.05 6.17 2.01 o -2 3 1 496.56 580.72 7.96 o 2 3 1 10.72 9.75 1.57 o 3 3 1 14.45 12.52 2.17 o 4 3 1 412.38 377.18 10.79 o 5 3 1 31.58 29.45 13.25 o -5 4 1 38.84 40.53 6.56 o -4 4 1 0.19 -1.26 3.19 o -3 4 1 17.77 20.03 2.88 o -2 4 1 29.37 33.44 3.72 o 2 4 1 6.53 5.75 3.06 o 3 4 1 15.37 18.97 2.55 o 4 4 1 8.04 6.36 4.17 o 5 4 1 63.96 71.43 8.53 o -5 5 1 5.83 6.27 5.79 o -4 5 1 8.96 13.61 3.81 o -3 5 1 72.85 58.33 5.67 o 3 5 1 13.10 11.98 3.88 o 4 5 1 52.27 56.62 5.81 o 5 5 1 0.03 6.48 6.48 o -5 6 1 14.61 6.13 6.59 o -4 6 1 1.90 5.38 5.20 o 4 6 1 0.96 -0.78 5.45 o 5 6 1 0.21 -0.46 6.19 o -1 0 2 12.96 9.26 3.74 o 0 0 2 237.67 275.62 3.29 o 1 0 2 21.13 25.27 1.62 o 2 0 2 2060.70 2094.84 90.68 o -3 1 2 9.28 0.71 3.50 o -2 1 2 9.17 7.04 1.19 o -1 1 2 217.68 234.14 2.71 o 0 1 2 68.76 68.48 3.29 o 1 1 2 87.36 93.31 1.86 o 2 1 2 1.07 -1.16 1.16 o 3 1 2 57.97 59.16 3.50 o -4 2 2 5.20 0.21 4.59 o -3 2 2 143.47 130.81 3.69 o -2 2 2 21.65 17.66 1.38 o -1 2 2 499.29 511.29 5.86 o 1 2 2 120.78 97.76 3.61 o 2 2 2 700.30 766.98 8.27 o 3 2 2 6.56 7.62 2.05 o 4 2 2 3.37 8.44 4.21 o -4 3 2 27.05 29.82 4.10 o -3 3 2 1.79 2.09 2.00 o -2 3 2 31.47 32.70 2.15 o 2 3 2 87.61 93.39 2.79 o 3 3 2 74.55 71.42 3.76 o 4 3 2 0.64 -3.08 3.51 o 5 3 2 11.46 -10.63 14.69 o -5 4 2 101.74 156.95 17.22 o -4 4 2 0.30 0.94 3.01 o -3 4 2 72.75 71.40 4.04 o -2 4 2 119.17 116.65 5.03 o 2 4 2 14.15 15.01 3.76 o 3 4 2 11.77 10.42 2.46 o 4 4 2 138.54 131.39 7.03 o 5 4 2 24.31 23.91 6.42 o -5 5 2 100.60 92.92 8.66 o -4 5 2 403.56 438.40 11.65 o -3 5 2 19.74 14.86 4.07 o 3 5 2 480.64 462.18 18.82 o 4 5 2 361.70 362.66 12.80 o 5 5 2 0.01 -6.95 6.95 o -5 6 2 6.84 12.72 6.28 o -4 6 2 75.64 77.74 7.44 o 4 6 2 20.38 18.36 6.71 o 5 6 2 9.59 10.36 7.04 o -3 1 3 101.36 76.58 10.09 o -2 1 3 371.31 324.11 5.67 o -1 1 3 2146.81 2056.76 12.98 o 0 1 3 68.85 86.67 2.50 o 1 1 3 0.07 -0.58 0.58 o 2 1 3 118.26 126.50 3.73 o 3 1 3 556.36 621.91 10.07 o -4 2 3 0.24 10.93 5.28 o -3 2 3 57.09 57.01 2.91 o -2 2 3 23.42 25.71 1.39 o -1 2 3 982.64 1069.23 8.84 o 1 2 3 654.89 643.45 7.68 o 2 2 3 733.49 760.73 8.40 o 3 2 3 344.35 339.05 8.02 o 4 2 3 9.98 11.15 4.38 o -4 3 3 73.80 80.75 5.73 o -3 3 3 0.08 -0.29 2.02 o -2 3 3 34.43 31.42 2.12 o -1 3 3 1037.15 1097.81 22.13 o 2 3 3 0.90 2.57 1.11 o 3 3 3 158.81 148.09 5.39 o 4 3 3 433.97 422.09 11.39 o 5 3 3 30.47 44.42 18.73 o -5 4 3 10.26 19.83 7.83 o -4 4 3 3.06 -3.66 3.66 o -3 4 3 6.43 5.18 2.60 o -2 4 3 15.24 15.57 2.21 o 2 4 3 67.06 55.68 6.12 o 3 4 3 14.18 10.97 3.15 o 4 4 3 50.99 42.47 4.73 o 5 4 3 41.78 37.39 7.98 o -5 5 3 9.84 14.41 5.70 o -4 5 3 4.51 5.91 3.51 o -3 5 3 110.41 126.03 6.37 o 3 5 3 14.22 7.67 5.18 o 4 5 3 7.49 -5.01 5.01 o 5 5 3 0.63 3.17 7.12 o -5 6 3 0.47 5.94 6.21 o -4 6 3 37.90 38.78 6.44 o 4 6 3 10.53 -10.61 10.92 o -1 0 4 42490.55 41832.39 88.76 o 0 0 4 6109.01 5652.80 20.58 o 1 0 4 642.91 554.28 6.26 o 2 0 4 818.87 858.23 12.88 o -3 1 4 128.49 90.54 11.75 o -2 1 4 682.97 586.75 10.70 o -1 1 4 735.47 728.53 6.09 o 0 1 4 5974.77 6162.30 20.38 o 1 1 4 415.21 392.55 5.92 o 2 1 4 514.28 531.03 7.74 o 3 1 4 66.80 80.81 4.34 o -4 2 4 14.75 5.31 6.48 o -3 2 4 351.23 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6 8.40 8.45 1.69 o 3 1 6 113.78 103.00 6.61 o -3 2 6 2.73 5.02 2.13 o -2 2 6 34.50 39.03 2.05 o -1 2 6 38.18 35.67 2.06 o 0 2 6 28.47 35.14 2.58 o 1 2 6 336.64 341.31 7.06 o 2 2 6 111.44 105.85 3.61 o 3 2 6 9.71 7.08 3.13 o 4 2 6 21.77 19.64 7.24 o -4 3 6 2.41 5.76 4.31 o -3 3 6 4.94 5.35 2.18 o -2 3 6 15.78 17.10 1.96 o -1 3 6 46.62 44.69 2.77 o 2 3 6 31.09 29.57 2.74 o 3 3 6 4.06 15.27 3.68 o 4 3 6 2.54 2.66 6.82 o -5 4 6 8.24 12.77 7.60 o -4 4 6 34.71 34.81 6.21 o -3 4 6 12.68 13.01 2.68 o -2 4 6 184.01 215.03 5.96 o 2 4 6 19.66 15.65 3.73 o 3 4 6 58.79 52.87 5.52 o 4 4 6 23.68 22.20 5.83 o -5 5 6 115.76 128.58 10.16 o -4 5 6 27.01 27.84 5.48 o -3 5 6 64.06 80.32 5.55 o -2 5 6 72.17 37.32 15.73 o 3 5 6 421.24 354.34 40.59 o 4 5 6 2.04 6.57 5.87 o -5 6 6 11.42 -1.12 9.02 o -4 6 6 23.59 38.16 11.74 o -2 1 7 559.42 589.97 16.66 o -1 1 7 5.98 4.31 1.41 o 0 1 7 82.58 71.16 2.25 o 1 1 7 0.06 1.36 0.93 o 2 1 7 207.40 208.99 5.18 o 3 1 7 4.77 15.03 4.31 o -2 2 7 49.43 44.73 2.53 o -1 2 7 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8.33 o -4 3 9 0.01 -5.30 6.38 o -3 3 9 52.39 43.22 3.99 o -2 3 9 24.21 23.57 3.13 o 0 3 9 5.14 7.93 4.39 o 2 3 9 40.85 39.97 4.49 o 3 3 9 32.79 39.03 5.07 o 4 3 9 11.91 10.97 6.09 o -4 4 9 0.19 -6.21 6.30 o -3 4 9 0.50 -3.48 3.48 o -2 4 9 33.39 39.30 4.53 o -1 4 9 0.05 2.92 3.18 o 3 4 9 22.44 19.93 8.27 o 4 4 9 10.66 18.72 8.02 o -4 5 9 0.04 -6.18 7.62 o -3 5 9 14.02 12.42 4.76 o -2 5 9 7.92 7.78 5.08 o -4 6 9 4.34 13.35 7.89 o -3 6 9 0.55 0.29 17.68 o -1 0 10 55.84 59.16 3.82 o 0 0 10 44.01 43.16 3.14 o 1 0 10 147.18 158.17 5.74 o 2 0 10 101.98 115.08 8.13 o -2 1 10 21.28 24.91 3.54 o -1 1 10 7.63 9.24 2.75 o 0 1 10 71.94 79.19 3.29 o 1 1 10 3.06 6.72 2.00 o 2 1 10 26.91 28.28 3.34 o 3 1 10 7.73 8.90 7.40 o -3 2 10 0.78 3.32 4.58 o -2 2 10 9.77 5.71 3.11 o -1 2 10 0.24 0.36 2.59 o 0 2 10 30.26 31.54 3.36 o 1 2 10 43.30 46.15 3.36 o 2 2 10 4.40 6.98 3.27 o 3 2 10 0.44 9.55 5.93 o 4 2 10 1.23 4.82 26.17 o -4 3 10 0.42 -6.81 6.81 o -3 3 10 3.41 0.79 3.62 o -2 3 10 1.61 -3.01 3.01 o -1 3 10 11.10 8.42 2.69 o 0 3 10 6.82 5.18 3.29 o 2 3 10 12.91 10.23 4.26 o 3 3 10 0.41 -5.74 5.74 o -4 4 10 2.21 12.12 7.08 o -3 4 10 5.14 6.27 3.35 o -2 4 10 5.29 6.36 3.83 o -1 4 10 75.18 87.13 7.85 o 3 4 10 10.68 16.96 10.31 o -4 5 10 5.09 -2.73 8.76 o -3 5 10 11.55 5.78 5.54 o -2 5 10 11.05 7.01 5.57 o -4 6 10 0.38 4.40 12.71 o -2 1 11 17.35 31.70 4.69 o -1 1 11 7.88 5.61 3.32 o 0 1 11 2.95 1.54 2.12 o 1 1 11 4.13 -0.78 2.44 o 2 1 11 5.04 3.86 3.16 o 3 1 11 12.60 11.96 7.88 o -3 2 11 0.27 -3.60 4.84 o -2 2 11 0.00 -1.83 3.02 o -1 2 11 42.34 36.08 4.17 o 0 2 11 0.41 -3.36 3.36 o 1 2 11 111.74 120.26 6.41 o 2 2 11 0.65 4.59 4.32 o 3 2 11 31.48 29.28 8.16 o -4 3 11 4.20 -2.14 8.16 o -3 3 11 17.79 19.26 4.84 o -2 3 11 71.69 78.75 5.59 o -1 3 11 17.31 21.33 3.95 o 0 3 11 0.59 0.52 4.02 o 2 3 11 167.32 155.18 15.02 o 3 3 11 42.02 55.95 9.63 o -4 4 11 3.78 21.67 7.37 o -3 4 11 0.32 -3.67 3.67 o -2 4 11 1.59 -1.60 4.56 o -1 4 11 0.73 -3.86 3.86 o 3 4 11 25.34 -7.27 10.52 o -4 5 11 0.02 -1.27 6.40 o -3 5 11 0.17 4.45 5.70 o -2 5 11 0.12 0.91 5.72 o -1 0 12 7.36 2.95 4.24 o 0 0 12 37.77 27.59 4.07 o 1 0 12 0.87 -1.63 3.58 o 2 0 12 34.66 36.23 6.58 o -2 1 12 65.66 54.03 6.98 o -1 1 12 3.05 0.06 3.35 o 0 1 12 1.55 0.25 2.45 o 1 1 12 33.00 34.23 3.84 o 2 1 12 6.46 8.84 3.79 o 3 1 12 28.20 49.43 10.88 o -3 2 12 1.91 -1.45 5.33 o -1 2 12 3.18 -2.81 3.39 o 0 2 12 48.44 45.76 8.38 o 1 2 12 45.97 49.21 5.11 o 2 2 12 0.43 -5.10 7.13 o 3 2 12 4.22 12.25 7.59 o -3 3 12 0.59 -3.77 4.48 o -2 3 12 11.09 8.38 4.27 o -1 3 12 9.41 9.00 3.96 o 0 3 12 0.84 8.47 4.93 o 2 3 12 27.88 25.20 12.26 o 3 3 12 2.62 0.45 7.87 o -4 4 12 8.30 3.76 9.02 o -3 4 12 0.36 -4.12 4.12 o -2 4 12 2.11 12.38 4.82 o -1 4 12 0.15 -7.85 7.85 o -3 5 12 0.46 6.25 6.24 o -2 5 12 23.74 15.99 7.38 o -2 1 13 0.17 5.19 4.68 o -1 1 13 15.45 13.71 4.12 o 0 1 13 26.49 20.00 3.65 o 1 1 13 1.80 -0.97 2.89 o 2 1 13 0.40 0.80 5.30 o -3 2 13 3.55 33.89 28.12 o -2 2 13 23.89 12.18 5.22 o -1 2 13 13.10 4.09 4.08 o 0 2 13 2.74 7.61 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