#------------------------------------------------------------------------------ #$Date: 2021-02-26 07:57:57 +0200 (Fri, 26 Feb 2021) $ #$Revision: 262254 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022331.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_2022331 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.6311 _cell_length_b 10.8771 _cell_length_c 36.0250 _exptl_crystal_F_000 1352.00 _reflns_d_resolution_high 0.8299 _cod_data_source_file zo30087sup3.hkl _cod_data_source_block 7 _shelx_title ' miwi103F1_1618_P212121 in P212121 No19' _shelx_refln_list_code 4 _shelx_f_calc_maximum 245.20 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 30158.80 28301.47 529.42 o 4 0 0 3394.88 3177.34 167.79 o 6 0 0 4117.81 4651.64 322.63 o 8 0 0 233.59 24.90 236.45 o 1 1 0 26076.72 24985.78 398.65 o 2 1 0 51.61 23.33 46.02 o 3 1 0 17726.51 15945.49 250.39 o 4 1 0 796.45 721.75 76.97 o 5 1 0 6649.51 6447.81 177.68 o 6 1 0 2.84 -29.97 84.52 o 7 1 0 29.84 72.85 115.93 o 8 1 0 659.07 588.79 177.40 o 9 1 0 45.12 -222.31 222.31 o 0 2 0 27027.29 27767.90 459.02 o 1 2 0 5109.96 5402.99 98.41 o 2 2 0 11.99 36.48 49.96 o 3 2 0 4241.79 4131.59 125.52 o 4 2 0 246.95 443.22 69.14 o 5 2 0 16994.80 16778.00 315.77 o 6 2 0 3055.96 3025.45 188.68 o 7 2 0 2111.89 2382.35 214.54 o 8 2 0 324.10 389.55 163.68 o 9 2 0 311.82 322.59 387.57 o 1 3 0 784.31 685.34 51.77 o 2 3 0 11082.13 10576.88 181.60 o 3 3 0 1826.25 2252.28 93.37 o 4 3 0 4919.91 4588.01 147.13 o 5 3 0 81.43 43.42 66.01 o 6 3 0 38.75 105.49 80.68 o 7 3 0 95.69 156.18 133.34 o 8 3 0 528.60 753.18 172.34 o 0 4 0 5662.65 5355.65 184.03 o 1 4 0 362.62 301.23 55.26 o 2 4 0 7468.80 7409.38 165.82 o 3 4 0 4.40 13.14 47.53 o 4 4 0 7940.82 7317.70 165.72 o 5 4 0 4613.75 4485.83 170.08 o 6 4 0 96.47 60.84 75.83 o 7 4 0 166.07 271.13 128.32 o 8 4 0 411.14 320.12 135.62 o 1 5 0 10363.80 9797.23 176.38 o 2 5 0 5769.31 5690.57 129.34 o 3 5 0 11343.70 10916.05 196.12 o 4 5 0 75.28 147.91 53.08 o 5 5 0 2600.16 2554.62 119.27 o 6 5 0 159.42 134.32 81.05 o 7 5 0 1.19 -91.83 91.83 o 8 5 0 5.70 194.74 161.73 o 0 6 0 17386.68 18126.54 383.09 o 1 6 0 437.31 441.92 62.51 o 2 6 0 12571.36 12615.75 227.06 o 3 6 0 145.79 208.04 68.64 o 4 6 0 395.76 384.21 62.74 o 5 6 0 70.31 73.90 62.44 o 6 6 0 597.33 523.15 111.97 o 7 6 0 163.01 199.30 105.92 o 8 6 0 1731.03 1412.58 272.66 o 1 7 0 348.56 370.02 64.23 o 2 7 0 2780.50 3164.71 124.28 o 3 7 0 307.52 237.48 65.31 o 4 7 0 121.04 131.85 72.48 o 5 7 0 656.62 630.30 85.13 o 6 7 0 1148.79 1158.65 169.18 o 7 7 0 66.24 48.42 127.41 o 0 8 0 1.11 -67.18 75.12 o 1 8 0 33.05 -8.12 57.34 o 2 8 0 26.42 24.38 58.15 o 3 8 0 760.09 693.62 88.28 o 4 8 0 79.41 56.39 64.37 o 5 8 0 2859.09 2966.90 233.88 o 6 8 0 22.80 150.67 125.20 o 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63.51 198.38 73.58 o 7 4 1 1724.51 1766.25 178.04 o 8 4 1 77.53 113.49 122.10 o -8 5 1 177.28 372.05 151.54 o -7 5 1 367.01 337.38 112.77 o -6 5 1 563.89 658.68 113.22 o -5 5 1 803.80 777.22 82.28 o -4 5 1 1830.41 1855.74 90.94 o -3 5 1 344.42 412.80 66.49 o -2 5 1 1642.78 1477.08 73.77 o -1 5 1 1389.30 1607.88 80.20 o 0 5 1 159.35 236.01 58.77 o 1 5 1 1329.98 1550.99 86.48 o 2 5 1 1543.21 1435.29 73.39 o 3 5 1 426.42 668.58 65.63 o 4 5 1 1695.76 1779.11 97.85 o 5 5 1 855.89 750.94 83.39 o 6 5 1 629.16 653.87 93.59 o 7 5 1 407.69 397.86 130.13 o 8 5 1 240.77 534.76 160.45 o -8 6 1 214.79 259.33 245.31 o -7 6 1 156.04 315.28 107.51 o -6 6 1 125.98 73.22 82.53 o -5 6 1 32.06 124.35 63.86 o -4 6 1 562.86 635.45 73.15 o -3 6 1 2299.45 2590.41 103.41 o -2 6 1 6185.15 6156.48 156.40 o -1 6 1 405.08 416.57 61.94 o 0 6 1 1118.73 1192.36 79.50 o 1 6 1 416.28 434.27 66.81 o 2 6 1 5822.44 5969.62 155.53 o 3 6 1 2238.88 2410.37 101.74 o 4 6 1 621.75 694.54 71.72 o 5 6 1 12.56 -55.37 55.37 o 6 6 1 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