#------------------------------------------------------------------------------ #$Date: 2021-12-30 04:37:14 +0200 (Thu, 30 Dec 2021) $ #$Revision: 271649 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/24/2022494.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_2022494 _cell_angle_alpha 90.000 _cell_angle_beta 93.765 _cell_angle_gamma 90.000 _cell_length_a 7.1747 _cell_length_b 7.8832 _cell_length_c 24.9469 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.8041 _cod_data_source_file dg3025ch20_pk1271sup4.hkl _cod_data_source_block ch20_pk1271 _shelx_title ' ch20_pk1271_1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 163.39 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 21168.14 19804.69 293.19 o 4 0 0 166.80 198.89 2.30 o 6 0 0 139.47 137.00 1.35 o 8 0 0 69.47 68.89 1.25 o 1 1 0 459.87 265.20 0.97 o 2 1 0 8.59 19.34 0.35 o 3 1 0 1090.67 1048.20 15.84 o 4 1 0 54.28 70.62 1.49 o 5 1 0 367.87 371.02 4.02 o 6 1 0 0.93 0.98 0.16 o 7 1 0 116.69 119.00 1.18 o 8 1 0 14.45 13.92 0.43 o 0 2 0 2099.51 2087.78 24.33 o 1 2 0 861.14 834.69 3.72 o 2 2 0 56.25 50.41 0.73 o 3 2 0 141.55 143.13 2.85 o 4 2 0 0.11 3.70 0.57 o 5 2 0 199.42 194.76 1.25 o 6 2 0 0.04 0.59 0.17 o 7 2 0 193.15 200.66 1.51 o 8 2 0 21.68 23.39 0.62 o 1 3 0 1368.29 1489.39 5.75 o 2 3 0 126.62 113.03 1.30 o 3 3 0 1758.68 1876.37 16.25 o 4 3 0 0.29 0.38 0.48 o 5 3 0 243.99 261.90 1.64 o 6 3 0 37.62 35.25 0.78 o 7 3 0 6.98 6.52 0.55 o 8 3 0 1.07 1.11 0.14 o 0 4 0 764.32 667.98 7.08 o 1 4 0 34.23 40.95 1.24 o 2 4 0 291.80 274.04 3.00 o 3 4 0 1.77 1.29 0.24 o 4 4 0 148.59 143.63 1.09 o 5 4 0 8.54 7.84 0.39 o 6 4 0 669.55 706.50 3.79 o 7 4 0 0.49 0.20 0.18 o 8 4 0 107.46 98.73 1.08 o 1 5 0 3.20 5.31 1.73 o 2 5 0 34.89 32.18 1.08 o 3 5 0 2.18 1.59 0.20 o 4 5 0 44.11 52.58 0.93 o 5 5 0 27.79 29.04 0.66 o 6 5 0 19.08 24.22 0.71 o 7 5 0 0.61 0.57 0.17 o 0 6 0 12.56 14.67 0.47 o 1 6 0 16.90 13.84 0.39 o 2 6 0 39.81 39.92 0.88 o 3 6 0 67.92 63.46 0.79 o 4 6 0 8.64 12.13 0.55 o 5 6 0 12.84 15.76 0.47 o 6 6 0 6.60 9.04 1.11 o 7 6 0 22.60 19.38 0.46 o 1 7 0 120.15 125.46 1.20 o 2 7 0 24.07 23.45 0.59 o 3 7 0 201.75 212.85 1.68 o 4 7 0 3.35 2.42 0.20 o 5 7 0 82.42 78.65 1.15 o 6 7 0 2.32 2.67 0.31 o 0 8 0 180.55 198.12 1.82 o 1 8 0 1.07 1.28 0.14 o 2 8 0 21.78 23.49 0.57 o 3 8 0 2.20 2.87 0.31 o 4 8 0 5.46 4.62 0.35 o 5 8 0 0.16 0.54 0.19 o 1 9 0 0.63 1.42 0.20 o 2 9 0 5.98 7.76 0.37 o 3 9 0 2.29 1.59 0.17 o -7 0 1 76.40 88.60 1.09 o -5 0 1 78.57 98.01 2.51 o -3 0 1 22.82 43.52 1.16 o -1 0 1 191.06 171.69 1.82 o 1 0 1 560.43 476.61 12.83 o 3 0 1 1760.28 1832.55 7.45 o 5 0 1 431.23 428.85 7.83 o 7 0 1 112.23 120.36 1.47 o -8 1 1 1.73 1.45 0.17 o -7 1 1 194.52 210.72 1.80 o -6 1 1 29.87 28.10 0.42 o -5 1 1 641.07 616.75 6.06 o -4 1 1 194.22 213.77 2.58 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3299.57 8.48 o 1 3 1 818.86 808.12 5.06 o 2 3 1 88.85 90.80 1.15 o 3 3 1 8.30 9.13 0.52 o 4 3 1 54.77 54.45 1.76 o 5 3 1 202.28 191.13 1.40 o 6 3 1 200.38 211.05 1.85 o 7 3 1 21.71 24.37 0.81 o 8 3 1 51.62 49.27 0.81 o -8 4 1 19.97 20.26 0.50 o -7 4 1 9.61 10.26 0.51 o -6 4 1 126.88 145.64 1.55 o -5 4 1 22.12 22.47 0.59 o -4 4 1 192.08 209.07 2.86 o -3 4 1 2.66 2.06 0.29 o -2 4 1 47.47 45.77 1.07 o -1 4 1 5.06 4.70 0.45 o 0 4 1 2.56 1.66 0.22 o 1 4 1 15.08 14.41 0.76 o 2 4 1 5.06 6.53 0.37 o 3 4 1 279.60 292.12 3.68 o 4 4 1 4.70 4.98 0.39 o 5 4 1 50.12 56.14 0.87 o 6 4 1 6.20 11.84 0.58 o 7 4 1 13.91 14.32 0.66 o 8 4 1 3.88 5.59 0.38 o -7 5 1 5.39 4.49 0.31 o -6 5 1 12.08 14.55 0.56 o -5 5 1 1.26 1.26 0.22 o -4 5 1 56.09 55.79 0.78 o -3 5 1 176.83 203.80 1.99 o -2 5 1 58.01 43.95 1.27 o -1 5 1 1538.68 1532.07 12.86 o 0 5 1 7.11 6.39 0.60 o 1 5 1 1444.30 1373.01 23.50 o 2 5 1 54.50 48.66 1.30 o 3 5 1 89.54 97.66 0.87 o 4 5 1 2.01 4.28 0.22 o 5 5 1 56.57 67.54 1.16 o 6 5 1 130.80 137.14 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15.94 12.54 0.56 o -3 9 1 2.28 0.87 0.13 o -2 9 1 2.84 2.65 0.23 o -1 9 1 9.92 7.71 0.38 o 0 9 1 8.25 7.88 0.37 o 1 9 1 13.32 11.76 0.47 o 2 9 1 7.22 7.11 0.37 o 3 9 1 17.88 15.46 0.46 o -8 0 2 15.39 11.62 0.52 o -6 0 2 455.85 422.87 2.17 o -4 0 2 690.90 662.20 5.90 o -2 0 2 4220.44 4143.71 130.84 o 0 0 2 2466.12 2356.51 21.64 o 2 0 2 9192.13 8577.39 194.97 o 4 0 2 502.32 587.98 9.26 o 6 0 2 7.58 11.25 0.40 o 8 0 2 10.06 7.23 0.39 o -8 1 2 34.28 32.15 0.64 o -7 1 2 61.60 64.06 0.72 o -6 1 2 76.97 75.87 0.72 o -5 1 2 123.41 105.36 2.16 o -4 1 2 9.88 22.06 0.85 o -3 1 2 30.06 37.60 0.73 o -2 1 2 526.92 394.19 2.13 o -1 1 2 3145.13 2173.71 5.11 o 0 1 2 829.57 695.19 3.32 o 1 1 2 43.44 75.10 0.55 o 2 1 2 1510.34 1492.01 13.73 o 3 1 2 577.71 591.42 6.04 o 4 1 2 85.95 119.46 1.92 o 5 1 2 420.02 435.44 4.31 o 6 1 2 104.08 90.65 0.81 o 7 1 2 170.50 172.66 2.38 o 8 1 2 0.67 1.38 0.16 o -8 2 2 6.64 6.72 0.29 o -7 2 2 45.97 49.60 0.63 o -6 2 2 23.69 21.02 0.51 o -5 2 2 55.71 59.84 0.69 o -4 2 2 38.22 52.48 3.88 o -3 2 2 22.45 21.02 0.54 o -2 2 2 204.11 183.19 2.01 o -1 2 2 3365.33 3193.70 7.79 o 0 2 2 6746.53 5865.40 10.04 o 1 2 2 181.05 210.87 2.83 o 2 2 2 107.55 88.40 1.36 o 3 2 2 2.63 2.91 0.21 o 4 2 2 36.74 37.39 1.37 o 5 2 2 378.06 378.68 1.75 o 6 2 2 182.70 189.23 1.37 o 7 2 2 216.23 230.45 2.34 o 8 2 2 17.12 17.20 0.55 o -8 3 2 18.35 19.47 0.74 o -7 3 2 7.31 8.82 0.31 o -6 3 2 78.66 77.61 1.13 o -5 3 2 79.23 96.89 1.11 o -4 3 2 81.33 80.77 2.19 o -3 3 2 301.77 313.45 2.58 o -2 3 2 4.81 6.56 0.34 o -1 3 2 1447.94 1492.98 5.37 o 0 3 2 2855.49 2777.45 6.60 o 1 3 2 2968.27 3014.20 8.98 o 2 3 2 1.04 0.65 0.19 o 3 3 2 270.93 298.48 3.29 o 4 3 2 219.89 222.57 5.43 o 5 3 2 31.17 34.37 0.60 o 6 3 2 0.55 2.09 0.28 o 7 3 2 11.76 9.79 0.54 o 8 3 2 1.09 1.68 0.19 o -8 4 2 83.34 78.90 1.30 o -7 4 2 14.14 16.96 0.76 o -6 4 2 487.52 518.49 6.19 o -5 4 2 17.89 19.67 0.52 o -4 4 2 800.86 791.78 3.53 o -3 4 2 12.60 12.75 0.66 o -2 4 2 333.35 332.44 2.92 o -1 4 2 15.77 19.47 0.88 o 0 4 2 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10.26 0.28 o -5 1 3 332.34 388.10 4.12 o -4 1 3 35.21 33.13 1.04 o -3 1 3 1645.49 1636.77 5.76 o -2 1 3 378.43 301.47 1.54 o -1 1 3 33.25 63.84 1.01 o 0 1 3 2209.55 2052.73 20.27 o 1 1 3 3849.68 3849.27 21.77 o 2 1 3 15.74 4.62 0.18 o 3 1 3 1488.12 1563.90 5.38 o 4 1 3 148.01 140.21 2.99 o 5 1 3 266.55 265.12 1.83 o 6 1 3 1.40 1.86 0.24 o 7 1 3 5.02 5.34 0.25 o 8 1 3 10.62 10.61 0.32 o -8 2 3 89.11 85.50 0.93 o -7 2 3 3.39 3.45 0.19 o -6 2 3 201.31 209.78 2.90 o -5 2 3 65.60 59.83 0.64 o -4 2 3 543.04 537.09 6.19 o -3 2 3 124.91 79.22 1.34 o -2 2 3 10181.77 9932.86 99.53 o -1 2 3 365.96 347.31 3.57 o 0 2 3 26696.99 23209.58 202.09 o 1 2 3 103.31 80.52 1.69 o 2 2 3 1068.76 1084.00 11.91 o 3 2 3 12.83 9.95 0.65 o 4 2 3 250.49 237.50 5.76 o 5 2 3 27.65 27.73 0.48 o 6 2 3 652.26 626.75 3.70 o 7 2 3 0.60 1.76 0.20 o 8 2 3 58.67 58.08 0.99 o -8 3 3 3.27 1.94 0.19 o -7 3 3 72.01 69.13 1.22 o -6 3 3 0.09 0.50 0.27 o -5 3 3 145.00 141.37 1.22 o -4 3 3 326.70 322.79 4.45 o -3 3 3 87.47 89.48 1.31 o -2 3 3 75.52 80.05 1.03 o -1 3 3 235.99 198.84 1.37 o 0 3 3 12.38 7.79 0.33 o 1 3 3 47.03 39.36 0.84 o 2 3 3 41.42 42.37 0.79 o 3 3 3 321.59 308.45 2.83 o 4 3 3 59.23 76.61 2.03 o 5 3 3 1.04 0.56 0.11 o 6 3 3 191.30 200.07 1.71 o 7 3 3 12.24 14.12 0.63 o 8 3 3 65.96 62.75 0.93 o -8 4 3 24.25 22.10 0.68 o -7 4 3 124.97 135.03 2.91 o -6 4 3 13.52 20.36 0.65 o -5 4 3 25.46 23.53 0.57 o -4 4 3 15.92 20.40 0.52 o -3 4 3 65.25 63.70 2.26 o -2 4 3 86.24 85.41 1.50 o -1 4 3 424.95 434.81 7.17 o 0 4 3 44.01 37.68 1.07 o 1 4 3 1712.76 1744.14 7.62 o 2 4 3 11.25 12.20 0.52 o 3 4 3 315.62 296.75 4.31 o 4 4 3 38.32 34.61 0.52 o 5 4 3 0.85 0.71 0.14 o 6 4 3 22.19 22.66 0.84 o 7 4 3 17.12 18.04 0.65 o 8 4 3 5.16 4.89 0.33 o -7 5 3 33.09 29.20 0.72 o -6 5 3 24.10 27.80 0.73 o -5 5 3 219.96 221.62 2.64 o -4 5 3 13.05 12.09 0.36 o -3 5 3 375.89 404.31 3.46 o -2 5 3 88.03 69.11 1.95 o -1 5 3 494.05 528.90 5.30 o 0 5 3 318.47 323.64 4.09 o 1 5 3 381.38 398.05 9.53 o 2 5 3 93.53 89.08 1.52 o 3 5 3 578.82 621.97 4.83 o 4 5 3 68.95 57.96 0.73 o 5 5 3 45.19 51.99 1.01 o 6 5 3 6.36 7.18 0.62 o 7 5 3 20.44 18.77 0.57 o -7 6 3 0.04 0.10 0.11 o -6 6 3 148.89 150.15 2.50 o -5 6 3 1.11 1.26 0.15 o -4 6 3 46.59 43.46 0.70 o -3 6 3 0.80 0.42 0.20 o -2 6 3 52.97 60.31 0.89 o -1 6 3 58.44 64.59 0.98 o 0 6 3 207.63 221.39 1.43 o 1 6 3 103.09 109.41 1.37 o 2 6 3 26.19 21.71 0.60 o 3 6 3 57.78 58.64 0.82 o 4 6 3 66.62 63.69 1.09 o 5 6 3 11.91 11.96 0.47 o 6 6 3 127.66 126.94 5.30 o -6 7 3 1.35 1.00 0.14 o -5 7 3 10.74 14.13 0.42 o -4 7 3 4.89 6.55 0.24 o -3 7 3 7.48 8.79 0.44 o -2 7 3 8.36 8.30 0.36 o -1 7 3 14.18 12.07 0.45 o 0 7 3 43.66 48.94 0.68 o 1 7 3 2.45 1.35 0.22 o 2 7 3 1.51 1.81 0.19 o 3 7 3 0.85 1.18 0.15 o 4 7 3 16.54 15.92 0.65 o 5 7 3 8.07 7.89 0.37 o 6 7 3 7.13 5.71 0.39 o -5 8 3 0.42 0.87 0.20 o -4 8 3 32.30 32.13 1.51 o -3 8 3 3.99 3.79 0.23 o -2 8 3 76.64 83.68 1.62 o -1 8 3 0.55 1.13 0.18 o 0 8 3 55.39 63.28 0.90 o 1 8 3 50.74 44.70 0.87 o 2 8 3 29.69 32.60 1.40 o 3 8 3 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