#------------------------------------------------------------------------------ #$Date: 2023-12-20 05:03:28 +0200 (Wed, 20 Dec 2023) $ #$Revision: 288434 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/29/2022976.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_2022976 _cell_angle_alpha 90.000 _cell_angle_beta 90.470 _cell_angle_gamma 90.000 _cell_length_a 7.6680 _cell_length_b 14.7703 _cell_length_c 13.9496 _exptl_crystal_F_000 1016.00 _reflns_d_resolution_high 0.6917 _cod_data_source_file yz20447bsup13.hkl _cod_data_source_block 7b _shelx_title ' Peter in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 467.48 _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 105650.60 104605.91 480.78 o 3 0 0 58352.57 60756.58 592.30 o 4 0 0 81650.10 84193.64 1070.75 o 5 0 0 67808.16 70750.74 630.93 o 6 0 0 1889.63 1941.04 72.49 o 7 0 0 7326.53 8003.32 188.36 o 8 0 0 18217.06 19800.14 388.32 o 9 0 0 4138.47 4476.55 196.55 o 10 0 0 131.71 65.63 47.26 o 1 1 0 24840.05 26409.62 116.31 o 2 1 0 59725.06 61234.28 300.41 o 3 1 0 21275.21 21883.25 140.08 o 4 1 0 3180.02 3353.28 64.80 o 5 1 0 30298.66 31499.03 226.52 o 6 1 0 18626.47 19246.93 187.68 o 7 1 0 3057.80 3264.59 89.69 o 8 1 0 841.88 864.24 56.46 o 9 1 0 5948.33 6594.49 165.69 o 10 1 0 5369.46 6155.57 181.01 o 1 2 0 89.59 150.43 5.41 o 2 2 0 5789.86 6212.04 48.25 o 3 2 0 9183.27 9495.95 92.30 o 4 2 0 2796.81 3038.85 59.11 o 5 2 0 7351.09 7714.62 112.62 o 6 2 0 14324.98 15156.23 163.80 o 7 2 0 4942.78 5251.76 108.41 o 8 2 0 37.88 26.60 26.95 o 9 2 0 340.61 267.56 38.12 o 10 2 0 982.23 1081.99 78.53 o 1 3 0 2163.81 2211.75 21.88 o 2 3 0 2397.11 2409.75 33.77 o 3 3 0 10874.17 11076.44 105.80 o 4 3 0 149.05 204.11 17.00 o 5 3 0 9299.98 9658.94 121.13 o 6 3 0 5148.17 5429.28 97.40 o 7 3 0 4328.40 4440.48 100.37 o 8 3 0 1610.11 1579.41 78.51 o 9 3 0 1867.31 2002.15 99.39 o 10 3 0 10598.38 11792.90 259.04 o 0 4 0 4773.86 4579.72 124.95 o 1 4 0 2353.25 2315.67 24.03 o 2 4 0 1.89 155.19 9.77 o 3 4 0 6762.00 6736.59 80.51 o 4 4 0 16447.24 16571.05 154.86 o 5 4 0 11812.06 11545.22 144.48 o 6 4 0 478.70 466.90 26.50 o 7 4 0 5011.41 5132.77 104.39 o 8 4 0 16584.84 17219.96 260.52 o 9 4 0 7213.53 7784.85 197.11 o 10 4 0 1022.73 1153.95 84.24 o 1 5 0 18083.35 18585.11 99.92 o 2 5 0 12110.27 11998.17 88.49 o 3 5 0 14219.21 14238.12 121.39 o 4 5 0 14223.95 13756.84 136.99 o 5 5 0 1213.77 1185.28 43.75 o 6 5 0 7226.39 7120.15 113.74 o 7 5 0 9271.34 9368.22 144.30 o 8 5 0 3662.53 3705.15 120.68 o 9 5 0 308.92 341.72 43.66 o 10 5 0 78.81 38.14 49.96 o 0 6 0 35751.73 34548.17 400.05 o 1 6 0 6658.54 6392.36 56.10 o 2 6 0 3013.78 2932.59 41.67 o 3 6 0 3973.65 3937.85 63.34 o 4 6 0 11508.99 11700.68 121.75 o 5 6 0 6777.17 6762.72 105.63 o 6 6 0 23.51 50.44 19.13 o 7 6 0 3970.46 4086.76 93.35 o 8 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3719.27 145.25 o 0 10 0 1241.89 1249.74 54.25 o 1 10 0 210.79 212.95 18.21 o 2 10 0 875.30 846.80 30.00 o 3 10 0 2298.43 2271.26 60.66 o 4 10 0 1548.14 1584.93 54.76 o 5 10 0 38.21 59.03 18.78 o 6 10 0 360.54 298.22 27.95 o 7 10 0 2086.02 1994.75 83.72 o 8 10 0 3096.14 3152.39 116.08 o 9 10 0 1466.10 1526.93 99.02 o 1 11 0 22591.40 22938.70 353.45 o 2 11 0 24014.01 22678.88 267.00 o 3 11 0 6787.22 6839.18 107.89 o 4 11 0 209.44 259.83 23.72 o 5 11 0 6338.71 6236.40 123.07 o 6 11 0 17329.68 17426.76 224.72 o 7 11 0 8521.16 8694.09 174.21 o 8 11 0 32.13 16.24 30.19 o 9 11 0 3449.43 3307.73 223.52 o 0 12 0 23070.45 22809.65 399.73 o 1 12 0 28115.37 28968.38 624.21 o 2 12 0 1667.77 1362.50 50.28 o 3 12 0 8783.06 8638.33 155.22 o 4 12 0 27239.04 26739.99 369.24 o 5 12 0 9007.40 9214.02 174.49 o 6 12 0 946.40 1101.07 65.58 o 7 12 0 873.14 831.85 59.26 o 8 12 0 1619.35 1470.40 87.46 o 9 12 0 2563.05 2472.67 379.72 o 1 13 0 217.37 280.29 31.57 o 2 13 0 507.43 547.57 34.30 o 3 13 0 6.39 25.27 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894.24 79.84 o 5 17 0 856.24 578.55 61.50 o 6 17 0 1290.96 1200.44 106.37 o 0 18 0 10231.68 9619.29 321.44 o 1 18 0 6526.32 6462.17 196.27 o 2 18 0 1.55 90.11 41.11 o 3 18 0 8004.38 8140.22 210.53 o 4 18 0 10991.88 10748.27 248.76 o 5 18 0 2525.80 1559.10 145.93 o 1 19 0 10715.42 10092.30 348.12 o 2 19 0 24675.28 24259.86 592.98 o 3 19 0 11581.40 12260.34 432.18 o 4 19 0 122.16 220.98 129.54 o 0 20 0 4559.69 4007.71 366.55 o 1 20 0 1262.24 1111.70 114.56 o 2 20 0 638.60 650.05 153.52 o 3 20 0 2510.39 2016.88 330.29 o 1 21 0 65.01 -78.34 185.38 o -10 1 1 2047.26 2240.84 110.29 o -9 1 1 3894.65 4456.06 145.43 o -8 1 1 2346.29 2535.02 94.92 o -7 1 1 4333.11 4646.45 105.42 o -6 1 1 21775.80 22913.49 209.38 o -5 1 1 20355.03 20592.74 191.22 o -4 1 1 6015.57 6374.73 91.80 o -3 1 1 2656.57 3161.94 49.88 o -2 1 1 73845.62 76537.70 269.80 o -1 1 1 131867.20 136914.50 631.86 o 1 1 1 1401.64 1474.58 16.50 o 2 1 1 7883.06 8369.16 53.29 o 3 1 1 45547.47 45695.10 289.71 o 4 1 1 61295.14 61802.68 429.92 o 5 1 1 27119.96 28041.85 238.23 o 6 1 1 90.86 159.17 19.83 o 7 1 1 8137.34 8938.84 148.99 o 8 1 1 8287.83 8648.03 176.97 o 9 1 1 3435.25 3690.72 125.23 o 10 1 1 254.24 181.60 35.69 o -11 2 1 10933.35 13567.29 1246.05 o -10 2 1 6555.15 7549.06 212.99 o -9 2 1 118.28 66.30 34.97 o -8 2 1 3992.78 4141.26 120.86 o -7 2 1 22233.50 23621.44 268.09 o -6 2 1 21947.57 23542.50 218.50 o -5 2 1 2650.14 2884.66 64.90 o -4 2 1 14078.27 14672.75 131.22 o -3 2 1 29375.50 29677.63 176.02 o -2 2 1 24174.59 24754.04 104.02 o -1 2 1 155.86 299.12 8.22 o 0 2 1 286.30 320.70 11.66 o 1 2 1 47978.54 48850.62 315.74 o 2 2 1 32631.70 33399.72 174.38 o 3 2 1 2195.79 2203.84 41.66 o 4 2 1 13684.22 14033.10 119.10 o 5 2 1 21189.54 21354.15 188.42 o 6 2 1 12568.73 12851.45 148.79 o 7 2 1 1284.09 1201.21 51.77 o 8 2 1 1484.77 1553.66 74.28 o 9 2 1 14646.29 15768.44 260.18 o 10 2 1 8617.49 9478.65 212.59 o -10 3 1 2177.78 2493.13 124.80 o -9 3 1 5739.22 6026.57 163.86 o -8 3 1 5321.55 5606.35 140.43 o -7 3 1 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