#------------------------------------------------------------------------------ #$Date: 2023-04-22 04:34:25 +0300 (Sat, 22 Apr 2023) $ #$Revision: 282797 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/27/2022752.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_2022752 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.1130 _cell_length_b 15.4597 _cell_length_c 16.0358 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.7887 _cod_data_source_file wm5679Isup2.hkl _cod_data_source_block I _shelx_title ' Sample2 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 149.74 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 22421.04 20960.07 425.49 o 4 0 0 98.78 108.82 12.93 o 6 0 0 2167.32 2005.28 19.85 o 8 0 0 51.92 50.92 1.83 o 1 1 0 31.79 22.02 0.90 o 2 1 0 20793.36 20219.58 410.54 o 3 1 0 34.10 21.23 1.82 o 4 1 0 1415.85 1419.32 23.34 o 5 1 0 123.10 132.63 2.36 o 6 1 0 214.40 216.71 3.30 o 7 1 0 231.56 213.52 3.85 o 8 1 0 461.71 474.29 12.30 o 9 1 0 35.65 22.66 1.17 o 0 2 0 13692.41 11786.56 168.26 o 1 2 0 3042.70 2643.36 32.31 o 2 2 0 1.35 1.25 0.34 o 3 2 0 1.04 0.91 0.70 o 4 2 0 943.93 1009.19 15.92 o 5 2 0 29.64 36.38 1.18 o 6 2 0 33.49 36.32 1.12 o 7 2 0 246.94 239.90 3.65 o 8 2 0 38.80 34.65 1.69 o 1 3 0 1.73 2.21 0.57 o 2 3 0 1.70 1.70 0.40 o 3 3 0 352.84 298.09 4.57 o 4 3 0 120.69 152.98 5.12 o 5 3 0 708.45 644.07 6.19 o 6 3 0 724.41 732.06 7.01 o 7 3 0 0.75 2.45 0.56 o 8 3 0 1.20 0.62 0.59 o 0 4 0 24.95 20.19 2.43 o 1 4 0 304.18 339.35 4.63 o 2 4 0 3457.37 3245.44 31.85 o 3 4 0 1133.82 1098.27 12.91 o 4 4 0 266.69 273.70 8.67 o 5 4 0 76.24 66.28 1.51 o 6 4 0 565.76 612.08 7.93 o 7 4 0 3.08 4.55 0.52 o 8 4 0 162.82 191.60 4.44 o 1 5 0 4064.74 3880.33 36.79 o 2 5 0 16.30 18.00 1.09 o 3 5 0 0.45 0.81 0.42 o 4 5 0 3.81 3.04 0.52 o 5 5 0 4.15 5.68 0.58 o 6 5 0 489.29 488.04 5.25 o 7 5 0 65.86 70.49 1.62 o 8 5 0 166.30 178.52 3.37 o 0 6 0 279.23 293.76 12.37 o 1 6 0 1214.09 1163.42 16.00 o 2 6 0 1333.61 1445.76 14.28 o 3 6 0 1226.60 1171.88 14.34 o 4 6 0 73.50 69.92 1.61 o 5 6 0 504.58 519.27 5.91 o 6 6 0 305.32 295.36 4.90 o 7 6 0 137.38 142.24 2.90 o 8 6 0 237.23 282.06 5.60 o 1 7 0 398.36 414.99 6.89 o 2 7 0 20.36 19.83 0.92 o 3 7 0 4.47 6.79 0.71 o 4 7 0 38.10 30.14 0.99 o 5 7 0 1762.85 1748.78 14.67 o 6 7 0 14.53 12.73 0.70 o 7 7 0 57.80 59.86 1.42 o 8 7 0 2.81 2.08 0.73 o 0 8 0 2270.01 2458.84 61.92 o 1 8 0 0.46 2.03 1.10 o 2 8 0 58.17 47.50 2.01 o 3 8 0 1018.19 973.49 7.09 o 4 8 0 84.35 83.33 1.55 o 5 8 0 17.46 19.13 0.87 o 6 8 0 273.22 257.64 4.34 o 7 8 0 18.31 20.21 0.90 o 8 8 0 36.93 36.39 1.87 o 1 9 0 225.98 217.68 10.06 o 2 9 0 1.70 1.51 0.38 o 3 9 0 33.01 22.41 0.64 o 4 9 0 622.12 588.40 4.79 o 5 9 0 138.67 132.44 2.09 o 6 9 0 18.62 18.25 0.89 o 7 9 0 94.13 104.88 2.17 o 8 9 0 0.19 0.04 0.36 o 0 10 0 722.43 697.79 8.49 o 1 10 0 782.91 776.55 5.44 o 2 10 0 76.59 63.82 1.16 o 3 10 0 1275.42 1211.37 7.77 o 4 10 0 199.92 197.73 2.21 o 5 10 0 342.56 322.31 3.33 o 6 10 0 24.74 23.41 0.94 o 7 10 0 11.09 9.72 0.65 o 1 11 0 171.44 198.08 2.01 o 2 11 0 111.36 113.86 1.54 o 3 11 0 271.94 235.29 2.50 o 4 11 0 0.58 2.91 0.40 o 5 11 0 31.90 32.30 1.19 o 6 11 0 5.04 5.32 0.65 o 7 11 0 113.87 132.72 3.47 o 0 12 0 4.32 2.80 0.56 o 1 12 0 747.64 809.26 5.27 o 2 12 0 16.04 12.50 0.52 o 3 12 0 438.45 478.02 4.28 o 4 12 0 45.19 47.48 1.21 o 5 12 0 73.68 70.75 1.70 o 6 12 0 37.93 33.49 1.08 o 7 12 0 6.50 4.65 0.40 o 1 13 0 17.88 25.11 0.77 o 2 13 0 154.95 152.76 1.83 o 3 13 0 357.36 368.65 4.45 o 4 13 0 83.35 90.23 1.61 o 5 13 0 51.45 43.18 1.23 o 6 13 0 8.16 9.58 0.60 o 0 14 0 101.44 115.22 2.57 o 1 14 0 0.36 0.68 0.36 o 2 14 0 24.45 20.52 0.68 o 3 14 0 12.36 11.18 0.61 o 4 14 0 157.68 174.16 2.11 o 5 14 0 9.00 5.84 0.49 o 6 14 0 15.41 11.04 0.57 o 1 15 0 103.93 89.19 1.58 o 2 15 0 23.70 17.14 0.69 o 3 15 0 14.11 18.13 0.89 o 4 15 0 113.16 104.47 1.78 o 5 15 0 19.49 16.43 0.88 o 0 16 0 747.88 738.41 11.14 o 1 16 0 10.57 12.67 0.67 o 2 16 0 98.59 103.83 1.64 o 3 16 0 22.08 16.51 0.70 o 4 16 0 47.17 48.93 1.25 o 5 16 0 49.06 40.23 1.68 o 1 17 0 185.91 206.58 2.93 o 2 17 0 37.96 45.23 0.94 o 3 17 0 113.65 136.29 2.69 o 4 17 0 17.43 15.24 1.59 o 0 18 0 74.99 64.09 3.60 o 1 18 0 169.67 177.36 3.40 o 2 18 0 50.91 49.69 1.35 o 3 18 0 18.12 15.80 0.76 o 1 19 0 200.19 196.92 3.92 o 2 19 0 4.08 3.66 0.42 o 1 0 1 9861.99 9212.98 132.65 o 2 0 1 2458.61 2353.39 37.57 o 3 0 1 85.36 89.35 4.50 o 4 0 1 804.90 876.80 18.75 o 5 0 1 0.18 1.59 0.51 o 6 0 1 4.21 4.78 0.48 o 7 0 1 1.04 0.51 0.42 o 8 0 1 98.69 87.03 2.56 o 9 0 1 3.26 2.96 0.48 o -8 1 1 15.23 12.45 0.76 o -7 1 1 313.26 313.27 4.98 o -6 1 1 787.65 754.60 7.64 o -5 1 1 115.38 123.88 2.77 o -4 1 1 934.74 1003.69 22.45 o -3 1 1 3312.70 3411.45 55.11 o -2 1 1 1744.80 1712.52 66.15 o 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46.38 o 0 3 1 6123.17 5573.40 57.04 o 1 3 1 3966.52 3791.66 50.63 o 2 3 1 1713.12 1514.78 17.74 o 3 3 1 565.67 580.78 9.00 o 4 3 1 31.92 29.33 2.58 o 5 3 1 1177.16 1166.07 10.89 o 6 3 1 533.14 546.92 6.30 o 7 3 1 101.70 97.27 3.32 o 8 3 1 14.20 16.08 1.74 o -8 4 1 186.79 213.83 4.62 o -7 4 1 42.45 44.97 1.40 o -6 4 1 174.31 182.56 2.76 o -5 4 1 118.91 123.97 2.34 o -4 4 1 101.28 100.55 4.86 o -3 4 1 44.40 45.28 2.11 o -2 4 1 100.65 85.77 2.92 o -1 4 1 2937.24 2834.20 35.57 o 0 4 1 85.72 101.76 3.93 o 1 4 1 2937.29 2844.89 30.99 o 2 4 1 96.83 88.12 2.60 o 3 4 1 44.51 51.13 1.86 o 4 4 1 102.81 96.61 4.61 o 5 4 1 116.19 116.59 2.27 o 6 4 1 172.40 183.44 3.36 o 7 4 1 41.15 40.20 1.36 o 8 4 1 185.02 203.65 4.69 o -8 5 1 102.11 106.04 2.07 o -7 5 1 18.00 18.12 0.89 o -6 5 1 124.22 111.72 2.26 o -5 5 1 836.61 815.27 10.03 o -4 5 1 992.89 1030.55 12.06 o -3 5 1 641.49 578.55 9.23 o -2 5 1 660.26 678.11 9.79 o -1 5 1 149.16 138.46 2.84 o 0 5 1 5.95 2.19 1.21 o 1 5 1 148.98 142.04 3.93 o 2 5 1 660.46 684.41 8.89 o 3 5 1 644.59 574.98 8.31 o 4 5 1 994.31 1022.89 9.44 o 5 5 1 837.35 824.08 8.33 o 6 5 1 121.60 117.21 2.83 o 7 5 1 18.19 19.25 0.97 o 8 5 1 101.21 103.80 3.21 o -8 6 1 10.85 11.73 1.12 o -7 6 1 40.41 43.62 1.46 o -6 6 1 318.74 310.93 4.07 o -5 6 1 113.31 98.15 1.79 o -4 6 1 353.74 339.57 3.47 o -3 6 1 105.51 115.92 3.59 o -2 6 1 475.71 438.83 6.06 o -1 6 1 3055.87 2921.75 36.83 o 0 6 1 1223.14 1312.74 48.52 o 1 6 1 3063.07 2996.53 81.91 o 2 6 1 483.07 456.15 5.82 o 3 6 1 104.91 121.13 3.98 o 4 6 1 355.79 354.27 4.01 o 5 6 1 111.23 101.10 2.35 o 6 6 1 319.52 312.30 3.85 o 7 6 1 40.69 46.39 1.41 o 8 6 1 10.90 12.27 0.93 o -8 7 1 8.29 7.90 1.01 o -7 7 1 23.77 19.78 0.81 o -6 7 1 6.96 7.39 0.69 o -5 7 1 327.54 303.23 3.58 o -4 7 1 1256.38 1278.02 8.92 o -3 7 1 1178.63 1215.86 16.57 o -2 7 1 340.61 325.53 5.92 o -1 7 1 2079.93 2065.34 33.31 o 0 7 1 1201.05 1252.61 28.59 o 1 7 1 2067.46 2188.79 25.66 o 2 7 1 344.70 336.11 6.27 o 3 7 1 1178.69 1229.93 13.27 o 4 7 1 1254.53 1276.79 9.57 o 5 7 1 330.15 304.60 4.08 o 6 7 1 6.79 6.98 0.59 o 7 7 1 23.86 19.79 0.84 o 8 7 1 8.40 8.76 1.05 o -8 8 1 10.44 7.97 0.92 o -7 8 1 70.95 72.84 1.38 o -6 8 1 74.80 70.65 1.86 o -5 8 1 381.17 391.43 4.16 o -4 8 1 100.21 107.63 2.22 o -3 8 1 90.89 87.70 2.22 o -2 8 1 2177.18 2286.58 41.57 o -1 8 1 570.13 578.58 21.31 o 0 8 1 1246.46 1157.14 24.67 o 1 8 1 572.78 590.17 15.69 o 2 8 1 2181.92 2321.31 39.90 o 3 8 1 90.60 87.19 1.41 o 4 8 1 101.51 107.02 1.70 o 5 8 1 384.18 398.08 4.31 o 6 8 1 76.07 74.57 1.79 o 7 8 1 72.60 78.41 1.59 o -7 9 1 137.53 147.93 2.36 o -6 9 1 26.98 27.36 0.92 o -5 9 1 47.58 47.92 1.24 o -4 9 1 842.78 840.41 8.15 o -3 9 1 307.43 274.21 2.88 o -2 9 1 213.52 254.47 3.80 o -1 9 1 27.23 33.74 3.60 o 0 9 1 1250.19 1293.41 27.95 o 1 9 1 27.23 31.43 5.59 o 2 9 1 212.92 253.99 3.14 o 3 9 1 302.65 272.65 3.15 o 4 9 1 847.13 834.88 6.93 o 5 9 1 47.43 51.43 1.23 o 6 9 1 26.99 26.16 0.97 o 7 9 1 137.00 143.40 2.65 o -7 10 1 171.35 180.27 5.60 o -6 10 1 178.48 184.47 2.84 o -5 10 1 69.75 79.05 1.57 o -4 10 1 47.30 46.21 1.21 o -3 10 1 43.69 40.68 0.90 o -2 10 1 64.09 66.77 1.13 o -1 10 1 247.62 227.64 2.41 o 0 10 1 321.90 363.87 3.49 o 1 10 1 248.07 225.84 2.14 o 2 10 1 64.17 64.54 1.04 o 3 10 1 42.90 39.98 1.03 o 4 10 1 46.81 46.47 1.15 o 5 10 1 68.53 70.16 1.66 o 6 10 1 177.23 186.41 2.88 o 7 10 1 170.28 187.34 4.63 o -7 11 1 46.11 44.83 1.90 o -6 11 1 50.77 56.88 1.73 o -5 11 1 109.56 109.64 2.39 o -4 11 1 650.36 665.18 5.85 o -3 11 1 344.75 352.15 3.24 o -2 11 1 669.55 629.72 5.44 o -1 11 1 47.88 44.19 0.84 o 0 11 1 913.91 919.28 6.91 o 1 11 1 47.48 42.62 0.80 o 2 11 1 670.54 635.18 5.52 o 3 11 1 340.92 358.46 3.84 o 4 11 1 648.46 664.28 5.87 o 5 11 1 110.05 113.01 2.73 o 6 11 1 49.80 53.08 1.93 o 7 11 1 45.48 43.83 1.64 o -7 12 1 46.03 42.15 1.07 o -6 12 1 87.51 84.93 2.10 o -5 12 1 108.66 122.14 2.48 o -4 12 1 209.92 211.02 2.86 o -3 12 1 199.13 215.10 3.28 o -2 12 1 921.46 943.16 6.58 o -1 12 1 2.00 2.53 0.33 o 0 12 1 12.57 19.92 0.72 o 1 12 1 2.06 3.46 0.32 o 2 12 1 918.09 943.79 6.65 o 3 12 1 198.53 208.27 2.57 o 4 12 1 210.01 210.97 3.13 o 5 12 1 109.08 116.61 2.75 o 6 12 1 87.59 85.74 2.75 o 7 12 1 46.34 40.83 1.82 o -6 13 1 26.96 30.24 0.99 o -5 13 1 110.67 108.36 1.99 o -4 13 1 60.19 60.44 1.25 o -3 13 1 184.58 181.17 2.15 o -2 13 1 169.76 163.48 1.88 o -1 13 1 307.35 292.15 2.88 o 0 13 1 155.45 148.23 1.89 o 1 13 1 306.47 289.99 2.88 o 2 13 1 170.08 169.77 2.20 o 3 13 1 185.64 176.32 2.23 o 4 13 1 58.77 59.90 1.48 o 5 13 1 112.60 110.14 3.27 o 6 13 1 27.02 31.19 1.40 o -6 14 1 62.66 63.81 1.47 o -5 14 1 62.91 65.16 1.68 o -4 14 1 81.12 75.69 1.55 o -3 14 1 120.90 119.83 1.77 o -2 14 1 352.98 344.27 3.13 o -1 14 1 96.10 101.76 1.48 o 0 14 1 27.23 29.71 0.80 o 1 14 1 98.20 103.11 1.62 o 2 14 1 352.06 338.43 3.38 o 3 14 1 120.09 116.04 2.04 o 4 14 1 80.61 74.46 1.43 o 5 14 1 61.86 61.05 1.40 o 6 14 1 62.32 64.71 2.68 o -5 15 1 106.95 104.30 2.26 o -4 15 1 23.74 27.47 0.96 o -3 15 1 48.19 36.55 1.03 o -2 15 1 74.36 76.60 1.46 o -1 15 1 56.69 52.79 1.10 o 0 15 1 60.99 73.39 1.47 o 1 15 1 55.93 52.57 1.15 o 2 15 1 74.10 81.49 1.52 o 3 15 1 48.00 37.48 1.01 o 4 15 1 24.33 27.46 1.07 o 5 15 1 105.53 102.21 4.29 o -5 16 1 6.74 8.08 0.49 o -4 16 1 12.80 12.78 0.73 o -3 16 1 94.99 96.35 1.99 o -2 16 1 70.40 69.28 1.36 o -1 16 1 491.21 474.78 4.33 o 0 16 1 69.71 68.74 1.47 o 1 16 1 495.34 483.31 4.93 o 2 16 1 71.28 70.13 1.40 o 3 16 1 95.62 96.68 2.08 o 4 16 1 12.78 13.04 0.91 o 5 16 1 6.46 6.29 0.78 o -4 17 1 1.99 1.74 0.43 o -3 17 1 200.47 199.00 5.78 o -2 17 1 9.62 9.16 0.52 o -1 17 1 162.13 175.19 2.31 o 0 17 1 0.80 2.73 0.46 o 1 17 1 160.07 171.30 2.59 o 2 17 1 9.71 9.54 0.57 o 3 17 1 199.87 195.33 4.83 o 4 17 1 2.03 1.93 0.39 o -3 18 1 12.02 13.34 1.09 o -2 18 1 16.19 18.91 0.82 o -1 18 1 47.56 44.62 1.04 o 0 18 1 312.74 337.70 3.58 o 1 18 1 48.14 47.75 1.11 o 2 18 1 16.12 16.60 0.87 o 3 18 1 12.32 13.77 0.90 o -2 19 1 38.30 32.75 2.36 o -1 19 1 91.88 87.95 1.85 o 0 19 1 43.24 41.38 1.22 o 1 19 1 91.42 80.56 7.56 o 2 19 1 38.71 35.26 1.70 o 0 0 2 1328.68 1183.65 25.59 o 1 0 2 285.96 249.06 5.41 o 2 0 2 572.29 526.52 9.01 o 3 0 2 648.70 689.20 12.49 o 4 0 2 1575.42 1534.18 24.63 o 5 0 2 11.22 13.69 0.71 o 6 0 2 1331.94 1368.98 12.10 o 7 0 2 5.03 5.80 0.60 o 8 0 2 1.14 3.35 1.74 o -8 1 2 40.79 35.00 1.24 o -7 1 2 16.36 19.82 0.94 o -6 1 2 176.33 176.43 2.94 o -5 1 2 726.16 715.46 7.26 o -4 1 2 1389.29 1460.12 23.81 o -3 1 2 397.13 432.75 9.16 o -2 1 2 4147.01 3889.57 48.41 o -1 1 2 1877.10 1828.32 33.50 o 0 1 2 721.73 666.26 15.05 o 1 1 2 1869.41 1846.91 39.74 o 2 1 2 4175.16 3888.78 83.56 o 3 1 2 399.60 452.63 11.45 o 4 1 2 1394.37 1523.28 29.97 o 5 1 2 725.68 724.32 9.30 o 6 1 2 176.93 172.55 3.69 o 7 1 2 15.71 18.20 1.51 o 8 1 2 41.32 35.63 1.66 o -8 2 2 76.14 69.71 3.97 o -7 2 2 24.92 23.27 1.11 o -6 2 2 179.42 185.64 2.99 o -5 2 2 30.55 33.93 1.28 o -4 2 2 18.64 20.75 2.20 o -3 2 2 102.61 95.08 3.25 o -2 2 2 30.49 32.21 1.61 o -1 2 2 1605.74 1539.58 19.76 o 0 2 2 3846.12 3795.44 45.26 o 1 2 2 1613.91 1520.66 19.56 o 2 2 2 30.25 30.45 1.72 o 3 2 2 104.12 97.12 4.81 o 4 2 2 18.27 18.29 2.04 o 5 2 2 31.15 36.53 1.07 o 6 2 2 179.83 185.75 3.24 o 7 2 2 25.80 24.19 1.10 o 8 2 2 76.56 74.58 2.51 o -8 3 2 142.32 145.46 4.92 o -7 3 2 94.09 96.15 2.71 o -6 3 2 556.77 545.95 6.08 o -5 3 2 688.99 660.66 6.78 o -4 3 2 101.76 95.82 4.01 o -3 3 2 218.84 197.08 5.04 o -2 3 2 393.64 374.16 6.94 o -1 3 2 759.93 780.35 9.82 o 0 3 2 8442.37 8329.75 84.89 o 1 3 2 767.53 795.21 11.02 o 2 3 2 393.85 372.13 6.92 o 3 3 2 217.73 189.23 7.57 o 4 3 2 101.92 92.28 4.75 o 5 3 2 689.06 659.57 6.30 o 6 3 2 557.08 552.57 6.17 o 7 3 2 91.61 98.20 2.48 o 8 3 2 142.88 149.53 2.64 o -8 4 2 93.51 98.56 2.80 o -7 4 2 14.05 16.96 1.17 o -6 4 2 43.36 47.24 1.30 o -5 4 2 69.79 66.11 1.32 o -4 4 2 354.50 357.72 9.64 o -3 4 2 670.45 637.33 10.68 o -2 4 2 2824.86 2813.27 31.41 o -1 4 2 510.72 515.31 9.00 o 0 4 2 319.42 383.12 10.00 o 1 4 2 508.98 507.20 7.30 o 2 4 2 2816.48 2844.95 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