#------------------------------------------------------------------------------ #$Date: 2020-12-05 07:25:49 +0200 (Sat, 05 Dec 2020) $ #$Revision: 259552 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/22/2022288.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_2022288 _cell_angle_alpha 61.622 _cell_angle_beta 86.203 _cell_angle_gamma 85.241 _cell_length_a 4.4279 _cell_length_b 13.0767 _cell_length_c 13.4410 _exptl_crystal_F_000 372.00 _reflns_d_resolution_high 0.7330 _cod_data_source_file wp30119sup6.hkl _cod_data_source_block 9 _shelx_title ' g68_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 221.09 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 1 0 0 4520.13 4395.84 48.25 o 2 0 0 2049.92 2190.49 17.74 o 3 0 0 249.19 246.43 5.33 o 4 0 0 452.28 444.45 8.00 o 5 0 0 88.79 85.88 6.16 o 6 0 0 10.19 5.89 6.95 o -5 1 0 38.92 38.09 5.24 o -4 1 0 757.97 767.51 6.96 o -3 1 0 1362.28 1276.07 10.99 o -2 1 0 1166.73 1081.02 33.83 o -1 1 0 2606.09 2651.43 43.37 o 1 1 0 3747.42 3723.65 35.20 o 2 1 0 6093.99 5663.75 31.34 o 3 1 0 5255.06 5290.87 75.70 o 4 1 0 345.04 340.77 6.51 o 5 1 0 20.26 17.02 5.57 o 6 1 0 96.75 80.64 19.24 o -5 2 0 21.19 19.98 5.66 o -4 2 0 41.11 41.51 4.54 o -3 2 0 296.75 309.49 9.10 o -2 2 0 4243.17 4166.92 85.75 o -1 2 0 48880.21 51289.92 460.99 o 0 2 0 2442.69 2471.73 32.25 o 1 2 0 3822.69 3918.12 80.09 o 2 2 0 2682.83 2638.23 20.42 o 3 2 0 2829.38 2755.91 29.98 o 4 2 0 803.98 799.93 9.10 o 5 2 0 153.12 164.50 7.41 o 6 2 0 2.24 2.14 7.75 o -5 3 0 10.59 5.26 4.94 o -4 3 0 18.85 18.95 5.06 o -3 3 0 125.44 125.14 6.58 o -2 3 0 112.58 105.49 4.41 o -1 3 0 101.74 84.14 4.79 o 0 3 0 6609.50 7159.15 227.32 o 1 3 0 10095.48 10589.99 416.70 o 2 3 0 11649.33 12212.71 236.09 o 3 3 0 947.73 890.79 9.74 o 4 3 0 1066.24 1058.78 10.30 o 5 3 0 660.10 684.25 10.29 o -5 4 0 157.56 157.20 7.88 o -4 4 0 1.90 7.46 4.47 o -3 4 0 762.76 773.67 8.21 o -2 4 0 4420.82 4789.66 37.99 o -1 4 0 1998.93 1804.17 26.95 o 0 4 0 1251.37 1232.01 14.70 o 1 4 0 4834.62 4982.31 88.28 o 2 4 0 4540.00 4585.51 39.72 o 3 4 0 2911.82 2941.40 17.05 o 4 4 0 866.17 925.38 12.96 o 5 4 0 44.28 53.76 6.31 o -5 5 0 83.05 100.37 8.94 o -4 5 0 22.88 31.08 5.26 o -3 5 0 313.12 349.25 7.49 o -2 5 0 30.27 21.61 6.62 o -1 5 0 2333.23 2356.37 26.67 o 0 5 0 4846.24 4825.89 49.59 o 1 5 0 7265.96 7480.63 167.18 o 2 5 0 2026.92 1949.70 41.87 o 3 5 0 3112.73 3048.88 26.12 o 4 5 0 1809.02 1866.48 14.98 o 5 5 0 744.06 771.32 11.40 o -5 6 0 55.46 57.85 6.01 o -4 6 0 1.08 5.33 4.34 o -3 6 0 43.17 41.97 4.60 o -2 6 0 178.67 176.43 5.78 o -1 6 0 31.74 44.28 3.24 o 0 6 0 2275.91 2305.64 22.05 o 1 6 0 3552.63 3411.88 17.56 o 2 6 0 3794.83 3760.57 157.80 o 3 6 0 1056.39 1030.57 10.87 o 4 6 0 516.91 543.49 14.16 o 5 6 0 807.80 827.38 40.73 o -5 7 0 96.06 92.04 8.06 o -4 7 0 460.12 460.84 9.63 o -3 7 0 23.36 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940.37 913.07 14.56 o 2 -10 1 361.29 356.48 6.81 o 3 -10 1 142.52 152.39 5.27 o 4 -10 1 9.56 9.35 5.82 o -4 -9 1 425.58 422.87 9.72 o -3 -9 1 1079.19 1117.79 10.76 o -2 -9 1 2627.07 2609.82 82.98 o -1 -9 1 405.23 417.76 10.88 o 0 -9 1 1949.13 1926.11 29.77 o 1 -9 1 2395.24 2298.86 22.60 o 2 -9 1 1697.48 1622.06 14.40 o 3 -9 1 208.87 203.03 5.34 o 4 -9 1 9.24 11.86 6.80 o -5 -8 1 13.18 8.83 9.80 o -4 -8 1 59.78 66.31 7.97 o -3 -8 1 410.96 476.77 8.20 o -2 -8 1 1891.99 1950.27 43.86 o -1 -8 1 3296.35 3304.40 49.57 o 0 -8 1 2409.22 2276.85 16.20 o 1 -8 1 1009.10 986.74 11.55 o 2 -8 1 796.60 756.35 7.13 o 3 -8 1 525.56 546.51 7.13 o 4 -8 1 386.31 363.97 6.71 o -5 -7 1 39.20 52.26 9.22 o -4 -7 1 118.43 132.21 7.53 o -3 -7 1 705.80 654.27 9.15 o -2 -7 1 147.49 145.58 5.96 o -1 -7 1 3847.15 3920.55 70.11 o 0 -7 1 5886.67 5817.38 64.84 o 1 -7 1 4906.64 4554.00 86.83 o 2 -7 1 1239.35 1219.63 26.52 o 3 -7 1 411.08 405.34 6.87 o 4 -7 1 166.34 150.68 6.65 o 5 -7 1 26.14 21.13 6.94 o -5 -6 1 46.81 50.28 7.62 o -4 -6 1 0.24 3.69 7.52 o -3 -6 1 804.72 844.95 11.99 o -2 -6 1 1682.89 1772.77 29.62 o -1 -6 1 1758.22 1814.84 15.17 o 0 -6 1 668.78 632.92 8.33 o 1 -6 1 2363.84 2322.54 142.84 o 2 -6 1 3298.18 3128.01 17.63 o 3 -6 1 1592.76 1518.15 9.86 o 4 -6 1 266.40 248.97 7.76 o 5 -6 1 133.84 132.16 13.13 o -5 -5 1 95.06 91.68 6.96 o -4 -5 1 0.21 -0.86 5.01 o -3 -5 1 4.52 4.54 4.71 o -2 -5 1 1970.35 2064.05 28.43 o -1 -5 1 6602.13 6860.02 64.26 o 0 -5 1 7027.16 6956.12 64.39 o 1 -5 1 2997.54 2939.19 32.58 o 2 -5 1 1585.49 1494.00 44.14 o 3 -5 1 1289.57 1252.83 10.43 o 4 -5 1 699.86 644.57 15.77 o 5 -5 1 287.69 275.44 8.31 o -5 -4 1 155.67 143.62 7.94 o -4 -4 1 35.85 39.90 5.06 o -3 -4 1 9.59 7.45 4.36 o -2 -4 1 140.08 145.26 7.26 o -1 -4 1 3.93 10.82 5.22 o 0 -4 1 3414.64 3395.76 15.55 o 1 -4 1 7081.82 7053.16 53.81 o 2 -4 1 3267.28 3030.48 115.75 o 3 -4 1 1573.54 1571.19 32.42 o 4 -4 1 737.68 757.73 11.19 o 5 -4 1 266.12 269.86 6.45 o -5 -3 1 186.42 193.44 7.49 o -4 -3 1 235.77 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