#------------------------------------------------------------------------------ #$Date: 2021-06-24 07:49:27 +0300 (Thu, 24 Jun 2021) $ #$Revision: 266663 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022395.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_2022395 _cell_angle_alpha 90.000 _cell_angle_beta 92.438 _cell_angle_gamma 90.000 _cell_length_a 11.0620 _cell_length_b 8.3690 _cell_length_c 27.4060 _exptl_crystal_F_000 1388.00 _reflns_d_resolution_high 0.7682 _cod_data_source_file jx30621sup2.hkl _cod_data_source_block 1 _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_f_calc_maximum 489.20 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -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 1 -35 1002.75 911.05 97.59 o 1 1 -35 1536.82 1653.49 114.20 o -2 0 -34 777.83 733.55 129.37 o 0 0 -34 6879.05 6899.89 365.06 o 2 0 -34 643.90 559.00 115.22 o 4 0 -34 1483.07 1349.36 140.32 o -3 1 -34 40.38 167.47 121.15 o -1 1 -34 2133.42 2254.90 128.15 o 1 1 -34 2847.38 2977.87 141.84 o 3 1 -34 612.61 714.11 87.21 o -2 2 -34 1037.73 1208.06 99.46 o 0 2 -34 979.37 1170.45 92.11 o 2 2 -34 1911.02 1999.58 119.08 o -1 3 -34 170.78 29.66 96.74 o 1 3 -34 674.39 548.36 78.94 o -3 1 -33 409.61 439.67 124.12 o -1 1 -33 1415.47 1371.26 118.42 o 1 1 -33 602.74 544.83 83.08 o 3 1 -33 136.32 145.03 72.48 o 5 1 -33 1151.08 1148.50 98.41 o -4 2 -33 2021.54 2092.19 132.83 o -2 2 -33 382.42 468.29 81.10 o 0 2 -33 1642.10 1707.30 109.50 o 2 2 -33 1068.58 1078.80 119.22 o 4 2 -33 3210.52 3244.93 151.09 o -3 3 -33 1369.72 1439.06 110.15 o -1 3 -33 1749.14 1763.49 121.84 o 1 3 -33 272.20 253.03 88.07 o 3 3 -33 383.30 389.90 71.43 o 0 4 -33 236.04 214.43 68.00 o -4 0 -32 8501.59 9017.25 462.72 o -2 0 -32 1652.27 2007.38 162.68 o 0 0 -32 6772.82 6648.23 350.46 o 2 0 -32 973.69 1114.81 121.15 o 4 0 -32 3361.48 3214.82 216.76 o 6 0 -32 4775.77 4797.14 277.90 o -3 1 -32 296.86 155.57 142.94 o -1 1 -32 1195.99 1354.85 175.23 o 1 1 -32 4149.47 4029.79 320.23 o 3 1 -32 1328.47 1026.77 95.16 o 5 1 -32 724.58 801.53 91.72 o -4 2 -32 231.11 398.33 91.54 o -2 2 -32 1413.84 1573.45 142.37 o 0 2 -32 699.77 715.68 80.37 o 2 2 -32 1698.34 1669.25 133.36 o 4 2 -32 227.01 381.37 76.11 o 6 2 -32 1302.41 1262.88 156.06 o -3 3 -32 1476.66 1435.63 110.82 o -1 3 -32 3042.40 3010.79 142.37 o 1 3 -32 2789.55 2943.65 137.02 o 3 3 -32 2033.12 1877.84 112.41 o -2 4 -32 2317.00 2274.02 125.62 o 0 4 -32 166.59 84.88 75.75 o 2 4 -32 760.09 690.23 127.32 o 4 4 -32 1393.45 1478.50 121.15 o -3 1 -31 960.24 979.97 174.66 o -1 1 -31 856.42 1014.13 188.46 o 1 1 -31 786.14 832.21 82.31 o 3 1 -31 607.23 755.15 82.40 o 5 1 -31 2270.51 2205.83 125.02 o 7 1 -31 264.66 164.45 78.34 o -4 2 -31 392.29 419.82 137.13 o -2 2 -31 1280.28 1179.83 94.79 o 0 2 -31 4738.80 4878.49 190.64 o 2 2 -31 1082.12 980.37 110.43 o 4 2 -31 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449.64 84.13 o -2 2 -28 4246.91 4133.80 173.48 o 0 2 -28 1109.30 1209.25 86.02 o 2 2 -28 313.08 422.92 61.12 o 4 2 -28 2645.94 2613.95 127.19 o 6 2 -28 1247.95 1326.54 148.76 o 8 2 -28 1186.19 1254.58 226.11 o -3 3 -28 5958.40 5674.20 323.76 o -1 3 -28 3058.08 3041.97 138.72 o 1 3 -28 73.17 -42.92 56.60 o 3 3 -28 7102.09 6998.18 262.32 o 5 3 -28 122.01 100.62 75.75 o 7 3 -28 2066.15 2151.45 120.22 o -4 4 -28 418.60 294.10 122.75 o -2 4 -28 2978.79 3172.82 160.86 o 0 4 -28 1739.66 1633.35 118.64 o 2 4 -28 3512.17 3460.45 148.10 o 4 4 -28 29.89 105.41 116.82 o 6 4 -28 303.85 312.90 110.43 o -5 5 -28 1447.03 1409.59 168.61 o -3 5 -28 622.53 517.90 71.50 o -1 5 -28 89.72 81.42 56.69 o 1 5 -28 894.94 934.56 131.42 o 3 5 -28 1052.96 1196.03 151.96 o 5 5 -28 506.30 412.06 124.12 o -2 6 -28 151.28 298.89 125.49 o 0 6 -28 835.26 804.96 135.53 o 2 6 -28 634.08 645.70 121.38 o 4 6 -28 204.79 182.76 125.26 o -3 1 -27 2434.12 2448.88 170.21 o -1 1 -27 4546.61 4585.29 182.81 o 1 1 -27 357.02 398.60 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