#------------------------------------------------------------------------------ #$Date: 2022-04-27 04:55:07 +0300 (Wed, 27 Apr 2022) $ #$Revision: 274715 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/40/2244082.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_2244082 _cell_angle_alpha 90.000 _cell_angle_beta 94.818 _cell_angle_gamma 90.000 _cell_length_a 4.5154 _cell_length_b 22.2157 _cell_length_c 20.4062 _exptl_crystal_F_000 1080.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file hb79842sup3.hkl _cod_data_source_block 2 _shelx_title ' lot78-p21-c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 274.18 _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 17678.98 19001.84 204.92 o 2 0 0 21236.27 22684.79 248.96 o 3 0 0 5701.96 5312.86 73.63 o 4 0 0 1418.44 1597.19 35.97 o 5 0 0 13.10 33.72 18.82 o 1 1 0 4259.66 4617.69 38.61 o 2 1 0 17312.38 18054.92 142.14 o 3 1 0 331.26 421.00 12.07 o 4 1 0 695.13 647.60 15.51 o 5 1 0 587.95 642.52 35.32 o 0 2 0 6644.29 6651.55 107.94 o 1 2 0 5006.11 5414.55 44.73 o 2 2 0 298.37 270.87 7.22 o 3 2 0 1018.44 953.12 16.62 o 4 2 0 485.25 464.58 17.96 o 5 2 0 11.69 23.82 12.43 o 1 3 0 105.81 149.50 5.39 o 2 3 0 1489.40 1572.91 19.78 o 3 3 0 1751.76 1774.02 24.17 o 4 3 0 51.58 74.75 7.49 o 5 3 0 3.92 8.11 10.77 o 0 4 0 4459.39 4598.07 54.26 o 1 4 0 42.66 78.92 5.72 o 2 4 0 2.15 4.01 2.29 o 3 4 0 857.48 945.31 16.83 o 4 4 0 152.38 150.04 10.24 o 5 4 0 0.47 5.64 14.76 o 1 5 0 2007.39 2309.84 22.85 o 2 5 0 4722.62 4632.15 43.64 o 3 5 0 1435.49 1513.41 24.58 o 4 5 0 110.00 136.38 11.55 o 0 6 0 12090.00 12518.11 139.56 o 1 6 0 5477.48 5596.99 48.26 o 2 6 0 20.98 48.48 4.15 o 3 6 0 6826.85 6928.49 65.23 o 4 6 0 2799.91 2680.26 39.94 o 5 6 0 10.09 45.16 19.83 o 1 7 0 5559.57 5889.01 51.17 o 2 7 0 19230.43 20238.22 160.27 o 3 7 0 688.77 691.68 14.56 o 4 7 0 761.04 774.43 19.86 o 5 7 0 252.04 223.25 39.51 o 0 8 0 28266.61 25352.93 340.24 o 1 8 0 1394.88 1315.45 16.51 o 2 8 0 5614.90 5943.74 55.08 o 3 8 0 1160.57 1076.69 23.27 o 4 8 0 116.86 173.24 12.68 o 5 8 0 34.62 59.53 15.68 o 1 9 0 24474.89 23526.74 183.26 o 2 9 0 4055.30 4081.24 41.32 o 3 9 0 212.09 248.20 11.20 o 4 9 0 219.67 220.98 15.52 o 5 9 0 491.20 571.77 38.11 o 0 10 0 3458.96 3067.45 51.80 o 1 10 0 8002.10 8631.61 85.30 o 2 10 0 5.57 1.66 3.05 o 3 10 0 2897.88 2595.01 88.55 o 4 10 0 149.36 174.48 18.51 o 1 11 0 258.95 292.16 8.29 o 2 11 0 45.18 43.55 5.46 o 3 11 0 83.97 55.79 11.89 o 4 11 0 69.74 72.93 8.72 o 0 12 0 12040.98 12362.45 146.06 o 1 12 0 1159.96 1229.16 17.62 o 2 12 0 2212.50 2295.71 48.75 o 3 12 0 1311.92 1264.81 28.91 o 4 12 0 10.32 30.43 7.36 o 1 13 0 69.31 79.35 6.73 o 2 13 0 1274.23 1280.67 26.82 o 3 13 0 166.72 172.81 13.69 o 4 13 0 186.34 192.79 14.72 o 0 14 0 150.37 155.72 11.02 o 1 14 0 920.40 903.06 18.78 o 2 14 0 322.06 342.72 14.36 o 3 14 0 817.38 877.38 24.86 o 4 14 0 570.59 552.25 22.47 o 1 15 0 3872.56 3731.17 111.96 o 2 15 0 6116.46 5918.58 76.89 o 3 15 0 780.47 795.60 42.35 o 4 15 0 439.37 523.72 22.61 o 0 16 0 12023.80 11448.91 248.08 o 1 16 0 5033.11 4784.16 56.71 o 2 16 0 3015.33 2872.18 47.96 o 3 16 0 3469.07 3425.58 56.89 o 4 16 0 257.88 307.24 19.09 o 1 17 0 8264.26 8267.70 87.24 o 2 17 0 121.39 134.87 12.10 o 3 17 0 28.77 39.70 8.25 o 4 17 0 34.08 51.22 9.68 o 0 18 0 2143.88 2015.02 53.47 o 1 18 0 3.82 10.39 5.44 o 2 18 0 83.68 74.62 9.59 o 3 18 0 5.98 14.56 6.05 o 1 19 0 1780.29 1771.82 57.25 o 2 19 0 128.61 98.79 11.38 o 3 19 0 17.44 16.80 6.84 o 0 20 0 1805.19 1810.30 71.14 o 1 20 0 11.88 17.77 6.64 o 2 20 0 218.01 237.81 16.31 o 3 20 0 10.34 25.18 9.79 o 1 21 0 367.01 414.18 23.53 o 2 21 0 1084.42 1053.91 60.67 o 3 21 0 26.54 32.73 8.62 o 0 22 0 3824.23 3622.53 83.26 o 1 22 0 905.76 856.83 30.91 o 2 22 0 220.80 235.54 20.36 o 1 23 0 167.38 176.54 17.18 o 2 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302.52 387.02 19.21 o -3 10 1 1112.65 986.35 24.27 o -2 10 1 1119.62 1170.89 17.58 o -1 10 1 26516.96 26067.49 222.41 o 0 10 1 23642.52 23191.14 181.15 o 1 10 1 2056.07 2005.70 26.06 o 2 10 1 5987.97 6257.26 58.84 o 3 10 1 2856.31 2844.33 44.76 o 4 10 1 0.46 11.77 6.92 o -4 11 1 4.29 12.41 5.49 o -3 11 1 3973.87 3962.13 77.00 o -2 11 1 11057.46 10972.29 104.62 o -1 11 1 2134.46 1931.10 27.14 o 0 11 1 3334.55 3360.24 34.70 o 1 11 1 21456.51 20586.11 163.92 o 2 11 1 3156.16 2971.87 33.98 o 3 11 1 598.49 583.10 32.45 o 4 11 1 940.79 999.31 38.18 o -4 12 1 1250.14 1183.15 31.00 o -3 12 1 775.61 799.46 22.84 o -2 12 1 1710.81 1714.59 60.57 o -1 12 1 6041.14 5952.28 62.40 o 0 12 1 4489.03 4834.35 46.83 o 1 12 1 139.39 174.02 11.60 o 2 12 1 1419.81 1306.68 30.65 o 3 12 1 4496.40 4360.63 70.11 o 4 12 1 658.58 667.11 30.13 o -4 13 1 26.21 45.06 9.59 o -3 13 1 983.65 1020.25 26.25 o -2 13 1 1807.29 1589.56 35.28 o -1 13 1 452.52 433.11 15.44 o 0 13 1 3.02 14.09 3.30 o 1 13 1 92.65 98.83 5.90 o 2 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18274.72 18526.33 140.65 o 1 1 2 19719.79 20535.84 156.37 o 2 1 2 1134.68 1300.76 16.93 o 3 1 2 2507.99 2440.83 29.62 o 4 1 2 769.81 754.40 22.18 o 5 1 2 39.10 44.57 14.24 o -5 2 2 165.58 135.27 20.50 o -4 2 2 128.95 143.08 12.79 o -3 2 2 505.87 528.54 13.12 o -2 2 2 4660.26 4950.35 45.30 o -1 2 2 1188.50 1057.34 13.71 o 0 2 2 345.63 368.86 5.00 o 1 2 2 1339.34 1518.30 15.80 o 2 2 2 1210.22 1112.36 15.41 o 3 2 2 147.19 128.00 7.01 o 4 2 2 116.11 128.42 12.61 o 5 2 2 228.10 202.03 33.43 o -5 3 2 2.91 19.72 12.26 o -4 3 2 81.37 67.19 8.09 o -3 3 2 1423.88 1443.28 21.16 o -2 3 2 1009.45 1078.80 15.02 o -1 3 2 5.49 4.83 1.70 o 0 3 2 3061.49 3352.27 28.39 o 1 3 2 854.69 842.94 11.33 o 2 3 2 4091.10 4335.95 41.09 o 3 3 2 1826.09 1912.03 25.39 o 4 3 2 820.99 741.16 23.21 o 5 3 2 15.35 19.99 11.41 o -5 4 2 23.39 34.95 20.41 o -4 4 2 227.54 206.78 11.62 o -3 4 2 595.47 696.36 14.84 o -2 4 2 237.79 287.08 15.23 o -1 4 2 21120.97 21431.12 180.64 o 0 4 2 5896.06 6179.30 50.42 o 1 4 2 71.28 119.69 5.44 o 2 4 2 950.61 951.70 14.40 o 3 4 2 248.66 221.07 8.69 o 4 4 2 5.62 16.41 7.67 o 5 4 2 61.95 55.23 13.46 o -5 5 2 20.34 18.53 18.82 o -4 5 2 180.66 163.02 10.82 o -3 5 2 3258.40 3293.67 39.41 o -2 5 2 0.53 3.54 2.41 o -1 5 2 246.98 279.59 10.70 o 0 5 2 1038.94 1136.26 13.00 o 1 5 2 4595.47 4765.31 42.09 o 2 5 2 2460.50 2626.94 28.59 o 3 5 2 1409.98 1490.15 22.13 o 4 5 2 842.93 790.20 35.03 o 5 5 2 5.99 15.34 8.90 o -5 6 2 385.26 355.98 48.20 o -4 6 2 1935.07 1880.45 36.88 o -3 6 2 199.67 181.56 10.84 o -2 6 2 10842.17 11510.87 95.28 o -1 6 2 11741.48 11988.60 95.61 o 0 6 2 7213.03 7112.81 58.84 o 1 6 2 5013.59 5005.55 44.49 o 2 6 2 16495.35 16733.17 134.45 o 3 6 2 3312.05 3053.26 61.28 o 4 6 2 68.91 99.36 13.87 o 5 6 2 446.62 401.73 30.77 o -5 7 2 15.38 32.64 20.26 o -4 7 2 568.07 595.66 19.95 o -3 7 2 3256.47 3250.79 53.19 o -2 7 2 6094.21 6000.98 54.75 o -1 7 2 54.80 40.80 8.53 o 0 7 2 34731.52 32121.13 244.07 o 1 7 2 12721.32 13166.04 105.79 o 2 7 2 2085.34 2204.41 26.05 o 3 7 2 4801.98 4857.49 54.51 o 4 7 2 1823.48 2013.28 46.94 o 5 7 2 57.68 54.02 14.20 o -5 8 2 211.64 324.12 28.97 o -4 8 2 599.53 641.85 20.83 o -3 8 2 0.88 1.46 3.59 o -2 8 2 5540.77 5688.63 52.75 o -1 8 2 17374.98 17273.51 149.74 o 0 8 2 15.69 71.97 5.14 o 1 8 2 18721.61 19186.39 151.00 o 2 8 2 2917.39 2771.23 31.08 o 3 8 2 139.02 151.28 8.27 o 4 8 2 430.00 437.13 33.07 o 5 8 2 290.70 346.57 29.80 o -5 9 2 26.09 41.72 18.82 o -4 9 2 598.63 710.27 22.38 o -3 9 2 2959.96 2580.99 42.13 o -2 9 2 9002.25 9102.13 78.95 o -1 9 2 1066.48 1255.15 19.13 o 0 9 2 36197.41 33330.47 287.69 o 1 9 2 7618.40 7765.48 67.60 o 2 9 2 42.23 46.85 4.59 o 3 9 2 1336.32 1283.26 21.21 o 4 9 2 980.88 906.30 39.01 o -4 10 2 647.18 615.34 21.30 o -3 10 2 149.86 165.55 11.79 o -2 10 2 509.41 470.16 12.30 o -1 10 2 8602.79 8427.41 80.50 o 0 10 2 6986.91 7396.48 64.63 o 1 10 2 4458.61 4266.30 42.11 o 2 10 2 3411.04 3344.42 36.72 o 3 10 2 752.21 681.67 16.91 o 4 10 2 14.36 14.30 10.16 o -4 11 2 1.60 30.39 6.91 o -3 11 2 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