#------------------------------------------------------------------------------ #$Date: 2020-06-06 01:23:54 +0300 (Sat, 06 Jun 2020) $ #$Revision: 252947 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/21/2022137.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_2022137 _cell_angle_alpha 90.000 _cell_angle_beta 99.355 _cell_angle_gamma 90.000 _cell_length_a 6.3876 _cell_length_b 8.8268 _cell_length_c 10.5003 _exptl_crystal_F_000 268.00 _reflns_d_resolution_high 0.7469 _cod_data_source_file wp30046sup6.hkl _cod_data_source_block 6 _shelx_title ' 6_a.res in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 68.02 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, 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 2 0 0 491.52 805.70 5.01 o 3 0 0 255.08 228.75 2.19 o 4 0 0 29.24 114.40 1.64 o 5 0 0 30.81 35.76 0.95 o 6 0 0 113.65 152.19 1.75 o 7 0 0 0.02 0.34 0.79 o 8 0 0 17.73 20.14 1.40 o 1 1 0 908.54 873.02 14.66 o 2 1 0 0.74 6.25 2.79 o 3 1 0 117.65 79.42 9.88 o 4 1 0 1.80 9.66 1.48 o 5 1 0 35.16 33.65 2.53 o 6 1 0 7.80 9.83 0.51 o 7 1 0 6.80 7.01 0.49 o 8 1 0 24.98 26.81 1.40 o 1 2 0 2878.46 2767.65 7.07 o 2 2 0 119.34 158.62 1.65 o 3 2 0 23.75 21.49 0.69 o 4 2 0 0.40 11.23 2.99 o 5 2 0 1.01 0.45 0.40 o 6 2 0 2.45 2.54 0.42 o 7 2 0 1.17 1.40 0.49 o 8 2 0 0.72 0.00 0.68 o 1 3 0 1748.08 1730.53 11.04 o 2 3 0 1135.10 1019.84 3.49 o 3 3 0 516.48 427.94 2.16 o 4 3 0 11.20 14.67 0.71 o 5 3 0 18.90 21.65 0.78 o 6 3 0 0.95 0.45 0.56 o 7 3 0 14.21 15.55 0.86 o 8 3 0 11.93 12.12 0.85 o 1 4 0 477.54 283.08 2.43 o 2 4 0 1462.38 1459.03 66.89 o 4 4 0 90.42 70.13 0.91 o 5 4 0 199.74 225.93 1.49 o 6 4 0 7.68 7.57 0.51 o 7 4 0 2.54 1.72 0.73 o 1 5 0 435.30 360.76 13.24 o 2 5 0 839.77 794.44 4.70 o 5 5 0 8.27 9.55 0.71 o 6 5 0 2.53 3.60 0.62 o 7 5 0 0.09 0.42 0.71 o 0 6 0 1856.63 1779.25 4.50 o 1 6 0 437.06 419.49 2.45 o 2 6 0 39.46 101.40 1.80 o 4 6 0 7.66 26.05 0.80 o 5 6 0 0.38 -0.03 0.49 o 6 6 0 2.00 3.38 0.69 o 7 6 0 0.75 -0.33 0.75 o 1 7 0 217.39 204.66 7.01 o 2 7 0 39.26 42.80 0.71 o 3 7 0 126.27 128.85 2.64 o 4 7 0 0.38 2.68 0.66 o 5 7 0 13.58 13.56 0.77 o 6 7 0 21.83 28.20 0.93 o 0 8 0 2183.15 2501.47 5.20 o 1 8 0 283.88 298.79 2.90 o 2 8 0 11.61 65.31 21.67 o 3 8 0 33.34 34.25 0.63 o 4 8 0 0.01 11.38 0.63 o 5 8 0 22.98 22.93 0.85 o 6 8 0 16.19 18.77 0.73 o 1 9 0 19.99 21.83 0.57 o 2 9 0 48.70 44.99 5.41 o 3 9 0 4.80 5.73 0.52 o 4 9 0 0.90 1.87 0.75 o 5 9 0 0.05 0.76 0.72 o 0 10 0 196.33 222.02 1.79 o 1 10 0 65.95 62.10 4.51 o 2 10 0 53.59 81.52 1.83 o 3 10 0 1.41 1.92 0.85 o 4 10 0 1.37 0.97 0.62 o 1 11 0 38.32 45.12 1.62 o 2 11 0 67.61 82.64 3.15 o 3 11 0 46.63 50.10 1.11 o -8 0 1 47.01 59.73 1.49 o -7 0 1 19.92 30.50 1.04 o -6 0 1 82.30 83.63 1.27 o -5 0 1 66.20 87.23 1.30 o -4 0 1 11.14 15.93 0.81 o -3 0 1 551.87 429.61 2.92 o 1 0 1 1325.72 1340.73 6.00 o 4 0 1 316.15 246.86 1.94 o 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0.48 o -5 3 1 377.98 374.21 2.00 o -4 3 1 416.96 344.95 1.88 o -3 3 1 395.35 363.87 2.03 o -2 3 1 45.77 91.94 7.71 o -1 3 1 1599.86 1579.91 18.72 o 0 3 1 1310.12 1096.73 4.44 o 1 3 1 441.07 427.41 3.43 o 2 3 1 370.43 349.11 4.04 o 3 3 1 144.84 130.21 11.71 o 4 3 1 62.39 51.73 3.23 o 5 3 1 8.17 6.20 0.46 o 6 3 1 78.99 66.14 0.86 o 7 3 1 8.98 13.75 0.85 o 8 3 1 8.76 9.00 0.91 o -8 4 1 1.39 1.82 0.87 o -7 4 1 28.70 35.05 0.94 o -6 4 1 29.96 37.33 0.91 o -5 4 1 36.74 41.57 0.85 o -4 4 1 628.01 702.21 2.58 o -2 4 1 4.63 88.46 14.96 o -1 4 1 54.95 44.50 2.49 o 0 4 1 1353.62 1556.66 4.85 o 1 4 1 25.32 24.56 0.64 o 2 4 1 51.50 55.29 0.78 o 4 4 1 171.50 180.52 1.36 o 5 4 1 23.22 23.37 0.74 o 6 4 1 18.68 18.52 0.72 o 7 4 1 53.97 55.37 1.09 o -7 5 1 0.50 0.15 0.68 o -6 5 1 13.83 17.99 0.62 o -5 5 1 90.39 82.36 0.95 o -2 5 1 6.94 41.70 1.42 o -1 5 1 324.10 300.68 9.36 o 0 5 1 1072.10 1188.76 11.07 o 1 5 1 26.61 30.90 0.60 o 2 5 1 23.10 47.02 1.31 o 5 5 1 11.44 10.52 0.57 o 6 5 1 24.78 23.87 0.64 o 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1 0.24 2.37 0.74 o 6 8 1 2.26 3.55 0.82 o -5 9 1 3.23 4.31 0.60 o -4 9 1 53.47 62.06 0.89 o -3 9 1 18.42 19.85 1.26 o -2 9 1 12.65 18.28 0.64 o -1 9 1 11.55 13.03 0.56 o 0 9 1 1.35 1.78 0.53 o 1 9 1 0.02 0.32 0.48 o 2 9 1 0.44 2.32 0.65 o 3 9 1 0.57 0.32 0.47 o 4 9 1 4.51 6.34 0.58 o 5 9 1 38.96 39.37 0.87 o -4 10 1 42.72 60.37 1.16 o -3 10 1 43.69 53.60 1.00 o -2 10 1 138.13 169.65 7.48 o -1 10 1 44.98 50.86 0.73 o 0 10 1 40.57 51.79 1.44 o 1 10 1 7.17 9.56 0.84 o 2 10 1 2.28 6.19 0.58 o 3 10 1 51.92 70.67 2.21 o 4 10 1 0.00 -0.61 0.61 o -3 11 1 20.55 19.21 1.10 o -2 11 1 3.34 8.77 0.59 o -1 11 1 26.79 28.68 1.06 o 0 11 1 64.60 87.10 1.27 o 1 11 1 24.13 22.49 1.44 o 2 11 1 4.67 7.96 0.67 o -8 0 2 37.63 53.49 1.52 o -7 0 2 17.96 25.64 1.06 o -6 0 2 11.83 15.84 0.84 o -5 0 2 158.95 153.22 1.71 o -4 0 2 4626.61 4425.79 70.81 o -3 0 2 141.62 120.00 2.89 o -2 0 2 331.63 314.83 3.00 o -1 0 2 1627.56 1366.23 133.09 o 0 0 2 1.40 1.10 0.69 o 1 0 2 1224.69 1231.47 29.86 o 2 0 2 801.01 689.83 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2.11 o -3 8 2 77.32 78.90 2.75 o -2 8 2 2.71 6.16 0.47 o -1 8 2 58.26 58.35 1.25 o 0 8 2 92.47 93.96 3.97 o 1 8 2 34.64 36.01 0.64 o 2 8 2 4.72 7.06 0.94 o 3 8 2 2.03 1.37 0.41 o 4 8 2 1.85 3.02 0.54 o 5 8 2 44.36 54.04 1.03 o -5 9 2 8.58 10.84 0.83 o -4 9 2 16.98 18.94 0.78 o -3 9 2 2.25 3.43 0.42 o -2 9 2 27.32 28.64 0.64 o -1 9 2 24.04 23.65 1.10 o 0 9 2 0.38 0.04 0.45 o 1 9 2 1.51 1.21 0.54 o 2 9 2 8.46 10.08 0.59 o 3 9 2 147.54 164.12 30.98 o 4 9 2 90.33 92.62 1.10 o 5 9 2 28.71 10.16 1.02 o -4 10 2 46.28 53.97 1.03 o -3 10 2 11.77 15.91 0.94 o -2 10 2 20.60 28.27 3.18 o -1 10 2 19.11 21.10 0.63 o 0 10 2 25.68 33.22 0.70 o 1 10 2 131.37 164.23 2.14 o 2 10 2 4.72 6.47 3.30 o 3 10 2 9.94 10.15 1.40 o 4 10 2 0.58 0.34 0.90 o -2 11 2 28.96 33.28 3.84 o -1 11 2 3.41 3.34 0.64 o 0 11 2 20.02 23.62 0.67 o 1 11 2 36.02 42.24 12.83 o 2 11 2 44.75 48.78 9.64 o -8 0 3 6.51 12.01 1.06 o -7 0 3 29.50 41.56 1.07 o -6 0 3 689.19 617.18 3.04 o -5 0 3 1.22 0.50 0.41 o -4 0 3 1.54 13.02 1.05 o -3 0 3 638.84 606.43 2.07 o -2 0 3 20.76 39.68 2.44 o -1 0 3 2299.03 2420.56 256.23 o 0 0 3 458.79 479.79 6.37 o 1 0 3 546.76 549.56 51.56 o 2 0 3 121.59 139.56 1.39 o 3 0 3 630.36 660.87 2.77 o 4 0 3 116.29 104.11 1.12 o 5 0 3 6.22 7.62 0.54 o 6 0 3 4.35 4.86 0.47 o 7 0 3 3.57 2.50 0.50 o -8 1 3 1.08 2.45 0.67 o -7 1 3 12.68 17.29 0.65 o -6 1 3 89.97 101.51 3.45 o -5 1 3 33.03 39.51 1.10 o -4 1 3 1231.16 1219.05 28.07 o -3 1 3 404.64 360.93 5.44 o -2 1 3 4.53 7.71 0.35 o -1 1 3 286.20 245.95 1.36 o 0 1 3 13.31 18.02 0.34 o 1 1 3 2606.52 2442.80 132.42 o 2 1 3 2833.81 2973.50 48.41 o 3 1 3 222.54 217.21 5.59 o 4 1 3 37.63 36.49 0.58 o 5 1 3 6.27 6.65 0.40 o 6 1 3 14.14 13.67 0.40 o 7 1 3 0.58 0.21 0.33 o -8 2 3 15.53 15.23 0.73 o -7 2 3 72.30 91.33 15.28 o -6 2 3 24.26 29.63 1.01 o -5 2 3 5.51 4.92 0.54 o -4 2 3 0.26 3.31 0.46 o -3 2 3 60.79 57.34 0.60 o -2 2 3 1152.92 1075.19 29.42 o -1 2 3 954.21 893.53 18.67 o 0 2 3 655.23 751.59 11.97 o 1 2 3 82.38 62.21 1.00 o 2 2 3 154.43 146.02 2.12 o 3 2 3 267.33 147.03 56.52 o 4 2 3 260.47 239.32 13.07 o 5 2 3 26.54 26.82 1.87 o 6 2 3 4.39 4.33 0.35 o 7 2 3 0.11 0.22 0.37 o -8 3 3 10.11 10.93 0.72 o -7 3 3 0.04 -0.02 0.74 o -6 3 3 12.56 10.24 0.52 o -5 3 3 9.66 8.39 0.83 o -4 3 3 48.90 51.88 0.80 o -3 3 3 30.40 29.83 1.63 o -2 3 3 948.92 977.59 15.06 o -1 3 3 424.88 477.69 1.66 o 0 3 3 1977.32 1865.25 42.56 o 1 3 3 38.58 54.77 10.36 o 2 3 3 147.24 179.14 6.34 o 3 3 3 86.45 84.70 2.34 o 4 3 3 33.63 35.76 1.30 o 5 3 3 4.60 3.71 0.94 o 6 3 3 20.70 20.15 0.46 o 7 3 3 155.63 137.97 12.16 o -8 4 3 46.96 57.70 1.24 o -7 4 3 14.56 1.97 0.87 o -6 4 3 0.04 -0.11 0.70 o -5 4 3 13.34 14.93 0.67 o -4 4 3 9.39 18.75 0.53 o -3 4 3 152.53 135.77 1.29 o -2 4 3 408.98 470.67 1.77 o -1 4 3 1450.30 1356.18 71.31 o 0 4 3 544.32 550.23 14.08 o 1 4 3 545.88 574.08 2.94 o 2 4 3 165.47 150.46 2.87 o 3 4 3 713.71 696.50 27.21 o 4 4 3 74.33 72.16 1.71 o 5 4 3 173.64 136.58 15.31 o 6 4 3 0.30 -0.13 0.35 o 7 4 3 6.90 5.55 0.55 o -7 5 3 0.15 0.07 0.52 o -6 5 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