#------------------------------------------------------------------------------ #$Date: 2022-03-18 04:54:17 +0200 (Fri, 18 Mar 2022) $ #$Revision: 273774 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108950.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_2108950 _cell_angle_alpha 90.000 _cell_angle_beta 99.365 _cell_angle_gamma 90.000 _cell_length_a 8.4440 _cell_length_b 13.7280 _cell_length_c 8.5839 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.8207 _cod_data_source_file xk50910.1GPa_31hUVsup6.hkl _cod_data_source_block 0.1GPa_31hUV _shelx_title ' 31hUV in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 47.50 _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 0 399.90 357.51 4.27 o 4 0 0 208.67 224.88 3.98 o 5 0 0 290.15 263.02 5.93 o 6 0 0 0.11 -1.35 1.35 o 7 0 0 18.46 18.86 2.19 o 8 0 0 2.58 6.06 2.13 o 9 0 0 9.45 9.35 2.40 o 10 0 0 0.02 2.09 5.91 o 3 1 0 132.27 116.01 1.66 o 4 1 0 0.00 -0.55 0.55 o 5 1 0 1.33 1.04 0.61 o 6 1 0 20.90 28.01 1.52 o 7 1 0 75.01 69.41 2.47 o 8 1 0 22.30 22.16 1.88 o 9 1 0 1.77 0.47 1.60 o 10 1 0 14.59 13.48 3.70 o 3 2 0 206.58 208.38 2.77 o 4 2 0 30.41 37.54 1.07 o 5 2 0 0.00 0.90 0.65 o 6 2 0 2.75 2.36 0.91 o 7 2 0 15.87 20.27 1.58 o 8 2 0 12.95 19.42 1.77 o 9 2 0 0.00 -0.69 1.57 o 10 2 0 6.03 8.92 5.42 o 4 3 0 87.80 88.08 2.42 o 5 3 0 61.23 56.48 1.78 o 6 3 0 8.04 12.92 1.20 o 7 3 0 0.13 0.44 1.22 o 8 3 0 11.44 12.31 1.97 o 9 3 0 10.80 10.09 2.10 o 6 4 0 14.35 17.30 3.71 o 7 4 0 38.73 35.07 3.43 o 8 4 0 48.75 55.99 5.49 o 9 4 0 3.65 4.66 4.52 o -9 1 1 0.12 1.69 2.50 o -8 1 1 30.87 38.03 2.08 o -7 1 1 245.09 256.98 4.31 o -6 1 1 277.92 254.57 3.42 o -5 1 1 31.20 35.88 1.24 o -4 1 1 40.37 51.77 1.53 o -3 1 1 113.99 106.75 1.76 o 2 1 1 1.21 1.22 0.44 o 3 1 1 1367.49 1610.51 10.60 o 4 1 1 1714.65 2044.53 9.23 o 5 1 1 117.49 111.88 2.09 o 6 1 1 43.55 37.82 1.77 o 7 1 1 20.58 21.39 1.58 o 8 1 1 3.67 4.80 1.48 o 9 1 1 4.40 7.30 1.91 o -9 2 1 53.62 44.45 4.32 o -8 2 1 31.61 34.25 2.22 o -7 2 1 733.55 755.89 7.40 o -6 2 1 740.59 676.70 7.45 o -4 2 1 441.12 385.02 3.16 o -3 2 1 115.80 96.63 1.66 o -2 2 1 389.16 385.70 11.46 o 2 2 1 73.74 76.25 1.75 o 3 2 1 179.11 188.49 2.38 o 4 2 1 899.97 990.19 6.79 o 5 2 1 0.30 0.65 0.67 o 6 2 1 40.68 41.55 1.83 o 7 2 1 0.36 2.65 1.22 o 8 2 1 0.98 2.05 1.33 o 9 2 1 8.65 9.22 2.67 o -9 3 1 0.18 -2.30 2.49 o -8 3 1 4.06 5.82 1.50 o -7 3 1 39.32 35.17 2.05 o -6 3 1 39.50 33.76 1.61 o -5 3 1 0.76 0.72 0.71 o -4 3 1 345.04 304.97 5.79 o 3 3 1 27.53 36.73 2.28 o 4 3 1 644.26 594.11 5.14 o 5 3 1 6.72 5.47 0.84 o 6 3 1 51.55 44.06 2.61 o 7 3 1 10.35 9.39 1.42 o 8 3 1 10.02 11.66 1.74 o 9 3 1 3.39 4.46 2.18 o -9 4 1 0.55 -2.40 4.77 o -8 4 1 158.88 160.27 7.00 o -7 4 1 49.84 50.29 3.91 o -6 4 1 5.61 4.54 1.93 o 6 4 1 40.24 45.22 3.18 o 7 4 1 8.88 8.69 2.40 o 8 4 1 51.72 47.36 4.31 o 9 4 1 4.40 4.74 4.50 o -9 0 2 25.45 35.11 5.76 o -8 0 2 10.25 5.17 2.80 o -7 0 2 15.93 14.17 2.28 o -6 0 2 343.62 323.43 7.69 o -5 0 2 41.49 41.98 1.78 o -4 0 2 235.58 259.15 3.13 o -3 0 2 1900.52 1955.47 14.07 o -2 0 2 557.12 505.80 9.52 o 1 0 2 1156.31 1171.94 16.35 o 2 0 2 188.66 148.85 2.57 o 3 0 2 2256.39 2229.19 14.82 o 4 0 2 179.90 223.52 3.89 o 5 0 2 203.24 213.38 4.36 o 6 0 2 1.15 1.97 1.27 o 7 0 2 132.17 154.88 7.32 o 8 0 2 53.70 49.93 6.34 o 9 0 2 2.38 5.73 4.77 o -9 1 2 3.79 9.04 2.62 o -8 1 2 235.40 223.60 5.84 o -7 1 2 681.35 719.38 8.77 o -6 1 2 4.57 8.12 1.33 o -5 1 2 9.22 5.91 0.68 o -4 1 2 216.11 217.09 2.02 o -3 1 2 373.66 372.21 3.16 o -2 1 2 564.25 561.14 6.53 o 1 1 2 115.76 124.33 2.84 o 2 1 2 1.88 1.80 0.38 o 3 1 2 57.63 51.68 1.12 o 4 1 2 18.09 22.58 1.00 o 5 1 2 33.80 32.75 1.33 o 6 1 2 8.73 7.66 1.06 o 7 1 2 3.92 8.96 1.63 o 8 1 2 49.61 53.40 4.50 o 9 1 2 0.05 4.64 4.28 o -9 2 2 0.15 4.00 2.66 o -8 2 2 1.38 2.71 2.07 o -7 2 2 20.47 26.03 2.08 o -6 2 2 77.63 78.45 2.54 o -5 2 2 0.14 -0.09 0.66 o -4 2 2 358.09 359.55 3.12 o -3 2 2 383.10 387.98 3.52 o -2 2 2 86.06 79.91 2.02 o -1 2 2 50.76 40.58 4.42 o 1 2 2 24.85 31.44 2.10 o 2 2 2 168.68 168.55 2.16 o 3 2 2 1.89 1.42 0.50 o 4 2 2 213.20 205.84 2.72 o 5 2 2 50.23 53.97 1.62 o 6 2 2 16.82 11.91 1.34 o 7 2 2 37.36 33.83 3.74 o 8 2 2 0.17 -0.52 1.50 o 9 2 2 7.62 5.10 3.42 o -9 3 2 0.40 -1.71 2.54 o -8 3 2 214.35 184.59 6.44 o -7 3 2 933.27 917.88 15.67 o -6 3 2 218.00 207.67 4.78 o -5 3 2 0.47 0.04 1.16 o -4 3 2 0.02 1.80 1.23 o -3 3 2 108.08 88.76 7.32 o 3 3 2 54.97 58.73 2.21 o 4 3 2 22.91 25.69 1.26 o 5 3 2 0.07 -0.83 0.83 o 6 3 2 6.66 7.61 1.13 o 7 3 2 40.37 25.81 3.51 o 8 3 2 46.85 33.92 2.99 o 9 3 2 0.04 1.41 4.57 o -9 4 2 30.04 33.78 5.67 o -8 4 2 9.05 8.24 3.79 o -7 4 2 2.51 1.80 2.41 o -6 4 2 11.48 20.55 3.37 o 5 4 2 165.46 163.08 5.21 o 6 4 2 53.10 50.41 3.45 o 7 4 2 2.24 5.53 2.35 o 8 4 2 25.62 12.44 3.14 o -9 1 3 0.14 -0.07 1.76 o -8 1 3 15.12 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122.59 123.29 3.26 o -4 3 3 35.28 37.23 1.76 o -3 3 3 5.42 8.47 1.49 o -2 3 3 108.35 133.60 9.92 o 2 3 3 378.81 357.56 7.94 o 3 3 3 23.55 23.02 1.21 o 4 3 3 30.28 32.68 1.55 o 5 3 3 0.49 0.59 1.37 o 6 3 3 0.68 -1.24 1.24 o 7 3 3 15.66 12.33 2.27 o 8 3 3 2.19 5.97 2.14 o -9 4 3 6.04 4.03 3.72 o -8 4 3 1.71 -0.40 3.57 o -7 4 3 228.74 224.30 10.97 o -6 4 3 88.14 85.43 6.65 o -5 4 3 99.56 93.12 9.96 o 5 4 3 20.44 18.75 2.95 o 7 4 3 8.57 4.43 2.95 o 8 4 3 0.02 -3.13 3.13 o -10 0 4 6.57 8.65 5.72 o -9 0 4 0.32 1.46 2.58 o -8 0 4 14.10 13.43 2.83 o -7 0 4 2.17 2.95 2.09 o -6 0 4 36.83 30.11 2.77 o -5 0 4 38.40 36.78 2.08 o -4 0 4 83.18 87.94 2.82 o -3 0 4 91.79 86.00 2.37 o -2 0 4 127.14 129.60 3.99 o -1 0 4 34.94 32.71 1.47 o 0 0 4 1873.46 2121.36 12.72 o 1 0 4 1554.38 1749.71 17.66 o 2 0 4 148.30 126.46 2.94 o 3 0 4 12.60 6.66 1.11 o 4 0 4 5.41 4.66 1.41 o 5 0 4 209.96 238.58 6.49 o 6 0 4 0.36 -1.00 1.98 o 7 0 4 6.30 7.87 2.18 o 8 0 4 9.97 4.74 4.61 o -10 1 4 13.04 6.27 5.54 o -9 1 4 2.44 1.01 1.88 o -8 1 4 0.07 -1.87 1.87 o -7 1 4 8.34 6.62 1.50 o -6 1 4 0.07 -0.63 1.43 o -5 1 4 45.55 40.09 1.55 o -4 1 4 129.72 139.00 2.49 o -3 1 4 114.94 126.05 1.95 o -2 1 4 183.97 166.59 2.56 o -1 1 4 55.64 59.00 1.27 o 0 1 4 915.81 955.81 13.75 o 1 1 4 497.25 553.39 6.45 o 2 1 4 32.15 24.27 0.99 o 3 1 4 6.72 6.32 0.77 o 4 1 4 6.20 5.57 0.98 o 5 1 4 1.40 1.08 1.14 o 6 1 4 8.07 3.38 1.37 o 7 1 4 1.31 0.63 1.50 o 8 1 4 14.39 8.69 3.81 o -9 2 4 7.73 7.10 1.95 o -8 2 4 0.04 -1.68 1.68 o -7 2 4 4.54 3.11 1.66 o -6 2 4 0.01 0.69 1.29 o -5 2 4 23.26 21.76 1.24 o -4 2 4 114.43 120.63 2.37 o -3 2 4 20.63 13.14 0.81 o -2 2 4 338.84 355.81 3.87 o -1 2 4 126.88 139.93 2.20 o 0 2 4 55.60 65.69 2.24 o 1 2 4 90.58 85.61 1.84 o 2 2 4 36.28 26.57 1.09 o 3 2 4 175.54 168.99 2.80 o 4 2 4 395.53 406.93 5.09 o 5 2 4 2.63 3.44 1.16 o 6 2 4 16.65 15.25 1.60 o 7 2 4 1.33 1.74 1.49 o 8 2 4 9.34 4.87 3.31 o -9 3 4 4.71 7.97 2.47 o -8 3 4 13.16 11.55 2.36 o -7 3 4 8.97 5.06 1.84 o -6 3 4 19.80 14.70 1.87 o -5 3 4 1.09 -1.15 1.25 o -4 3 4 182.51 161.29 3.67 o -3 3 4 77.53 83.76 2.90 o -2 3 4 270.73 247.60 9.05 o -1 3 4 10.59 7.22 1.49 o 0 3 4 791.35 818.57 50.61 o 1 3 4 289.60 310.00 7.39 o 2 3 4 4.71 4.16 0.88 o 3 3 4 3.10 2.83 0.93 o 4 3 4 0.18 0.01 0.98 o 5 3 4 31.24 33.34 1.90 o 6 3 4 0.77 0.68 1.35 o 7 3 4 0.55 0.56 1.55 o 8 3 4 7.51 8.11 3.54 o -9 4 4 10.49 12.89 5.24 o -8 4 4 10.47 8.72 6.88 o -7 4 4 40.47 29.93 4.00 o -6 4 4 0.61 3.37 2.52 o -5 4 4 16.38 13.10 3.33 o 4 4 4 22.68 26.39 3.88 o 5 4 4 189.89 205.67 10.87 o 6 4 4 2.93 1.61 2.43 o 7 4 4 0.63 0.65 2.65 o -9 1 5 28.55 31.05 3.14 o -8 1 5 13.92 16.91 2.13 o -7 1 5 4.04 5.04 1.58 o -6 1 5 0.10 0.47 1.73 o -5 1 5 1.66 3.14 1.22 o -4 1 5 15.37 10.47 1.26 o -3 1 5 79.42 78.75 2.06 o -2 1 5 2.48 5.79 0.83 o -1 1 5 133.68 128.14 2.02 o 0 1 5 166.29 177.35 2.70 o 1 1 5 0.69 -0.70 0.70 o 2 1 5 0.54 1.84 1.08 o 3 1 5 95.71 96.68 2.29 o 4 1 5 1538.15 1748.97 17.26 o 5 1 5 436.01 478.90 6.34 o 6 1 5 19.05 23.94 2.74 o 7 1 5 0.03 -0.50 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5 17.36 12.83 3.93 o 3 4 5 135.57 134.93 11.41 o 4 4 5 0.11 -0.51 2.23 o 5 4 5 25.11 26.68 3.71 o 6 4 5 9.19 12.63 4.32 o -8 0 6 1.19 2.74 3.54 o -7 0 6 92.85 86.29 7.78 o -6 0 6 18.08 18.98 2.37 o -5 0 6 5.95 3.80 1.66 o -4 0 6 108.58 129.56 5.88 o -3 0 6 318.26 333.59 5.98 o -2 0 6 50.94 69.42 3.65 o -1 0 6 65.44 62.60 2.92 o 0 0 6 38.51 38.31 2.13 o 1 0 6 10.33 14.81 2.25 o 2 0 6 11.33 7.50 3.13 o 3 0 6 431.68 524.46 15.24 o 4 0 6 745.45 937.94 21.17 o 5 0 6 36.11 41.29 3.17 o 6 0 6 29.79 34.12 3.20 o 7 0 6 4.15 4.71 3.80 o -8 1 6 7.57 7.80 2.69 o -7 1 6 39.49 38.46 3.85 o -6 1 6 11.20 4.84 1.45 o -5 1 6 10.14 7.61 1.29 o -4 1 6 67.38 63.75 2.44 o -3 1 6 70.71 62.85 2.02 o -2 1 6 416.33 419.64 5.91 o -1 1 6 0.93 2.95 1.09 o 0 1 6 73.85 86.60 2.22 o 1 1 6 43.94 50.31 2.50 o 2 1 6 22.61 17.04 1.69 o 3 1 6 132.07 147.34 5.33 o 4 1 6 74.80 70.00 5.47 o 5 1 6 13.88 22.58 1.96 o 6 1 6 3.23 4.61 1.61 o 7 1 6 0.14 2.37 2.51 o -8 2 6 2.56 8.65 2.86 o -7 2 6 0.19 -0.08 2.42 o -6 2 6 6.05 6.95 1.70 o -5 2 6 3.36 4.23 1.41 o -4 2 6 1.40 1.01 1.18 o -3 2 6 88.64 82.57 2.40 o -2 2 6 210.70 201.87 4.17 o 0 2 6 63.68 54.27 1.86 o 1 2 6 4.80 4.45 1.34 o 2 2 6 1.01 -0.49 1.61 o 3 2 6 9.34 14.43 1.82 o 4 2 6 6.98 7.54 2.35 o 5 2 6 86.94 98.56 3.49 o 6 2 6 0.00 -0.43 1.75 o 7 2 6 25.94 25.43 5.92 o -8 3 6 22.48 24.22 5.49 o -7 3 6 77.57 64.93 5.52 o -6 3 6 73.91 74.13 3.94 o -5 3 6 38.48 33.20 2.57 o -4 3 6 22.92 24.28 2.06 o -3 3 6 515.70 509.71 8.60 o -2 3 6 315.77 315.86 7.37 o -1 3 6 1.16 2.57 1.34 o 0 3 6 30.26 31.11 2.10 o 1 3 6 18.82 22.09 1.88 o 2 3 6 1.01 -0.20 1.56 o 3 3 6 175.31 182.52 5.13 o 4 3 6 137.93 133.99 6.12 o 5 3 6 3.02 0.32 1.77 o 6 3 6 0.16 0.91 2.00 o 7 3 6 0.04 1.69 6.67 o -7 4 6 32.76 30.88 5.32 o -6 4 6 2.37 4.43 4.08 o -5 4 6 3.60 -1.89 3.62 o -4 4 6 35.98 37.80 12.78 o -3 4 6 0.03 -2.99 3.82 o 3 4 6 285.50 298.31 24.70 o 4 4 6 157.67 178.99 11.17 o 5 4 6 119.33 137.42 8.26 o -8 1 7 2.52 5.61 3.99 o -7 1 7 0.66 2.52 1.44 o -6 1 7 0.51 -1.36 1.36 o -5 1 7 22.30 23.76 2.26 o -4 1 7 8.22 4.74 1.29 o -3 1 7 33.02 34.98 2.27 o -2 1 7 37.22 38.76 2.14 o -1 1 7 0.28 0.41 1.20 o 0 1 7 50.95 46.89 1.83 o 1 1 7 49.91 37.16 2.32 o 2 1 7 19.17 11.52 1.64 o 3 1 7 1.65 3.04 1.69 o 4 1 7 12.50 14.34 2.79 o 5 1 7 2.34 3.28 2.87 o -8 2 7 9.96 13.05 5.95 o -7 2 7 10.95 3.82 1.71 o -6 2 7 0.09 0.11 1.43 o -5 2 7 5.05 0.68 1.51 o -4 2 7 255.26 293.93 6.60 o -3 2 7 1659.62 1855.08 14.67 o -2 2 7 204.07 238.23 5.05 o -1 2 7 32.62 25.93 1.94 o 0 2 7 30.04 27.83 1.71 o 1 2 7 17.34 16.95 1.95 o 2 2 7 14.83 16.50 2.09 o 3 2 7 0.51 0.18 1.66 o 4 2 7 83.77 116.37 6.12 o 5 2 7 15.17 19.24 3.63 o -7 3 7 0.95 -0.64 2.45 o -6 3 7 27.49 25.66 2.97 o -5 3 7 23.79 20.93 2.63 o -4 3 7 21.63 20.13 2.18 o -3 3 7 156.94 166.36 5.13 o -2 3 7 63.51 65.51 3.13 o -1 3 7 6.15 5.55 2.03 o 0 3 7 51.06 55.52 3.27 o 1 3 7 14.40 11.71 1.87 o 2 3 7 14.15 17.21 2.23 o 3 3 7 42.32 43.29 3.01 o 4 3 7 44.10 51.24 4.93 o 5 3 7 29.47 50.04 5.02 o -7 4 7 3.45 1.31 7.00 o -6 4 7 0.00 5.48 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