#------------------------------------------------------------------------------ #$Date: 2019-04-01 05:25:24 +0300 (Mon, 01 Apr 2019) $ #$Revision: 214432 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/15/2021559.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_2021559 _cell_angle_alpha 90.000 _cell_angle_beta 110.602 _cell_angle_gamma 90.000 _cell_length_a 11.5067 _cell_length_b 12.8527 _cell_length_c 15.7955 _exptl_crystal_F_000 1752.00 _reflns_d_resolution_high 0.7086 _cod_data_source_file jx3036Isup2.hkl _cod_data_source_block I _shelx_title ' JTM984_0m_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 579.76 _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 116292.37 121708.66 3433.04 o 2 0 0 30284.62 31854.58 904.92 o 3 0 0 12838.18 12862.09 370.86 o 4 0 0 8233.71 7833.27 442.89 o 5 0 0 4421.41 3907.30 118.14 o 6 0 0 12761.83 12605.55 337.32 o 7 0 0 10251.81 9458.93 294.99 o 8 0 0 11213.80 10647.88 389.45 o 9 0 0 24254.87 24127.99 712.68 o 10 0 0 116052.89 119764.97 3411.39 o 11 0 0 5863.89 6055.11 233.86 o 12 0 0 7489.48 7341.37 312.34 o 13 0 0 911.84 810.66 117.46 o 14 0 0 4440.70 4216.81 232.58 o 15 0 0 44.34 144.76 261.22 o 1 1 0 2494.49 2674.35 50.30 o 2 1 0 709.00 800.39 24.14 o 3 1 0 12551.63 12559.98 210.25 o 4 1 0 27218.36 25795.92 426.76 o 5 1 0 147.58 187.13 24.69 o 6 1 0 34022.04 32906.52 598.52 o 7 1 0 12683.18 12386.47 253.28 o 8 1 0 2573.02 2260.65 78.69 o 9 1 0 597.49 541.85 61.04 o 10 1 0 0.21 -46.47 46.47 o 11 1 0 341.11 400.88 59.41 o 12 1 0 631.47 524.57 68.26 o 13 1 0 1514.27 1280.30 90.71 o 14 1 0 5613.19 5799.18 217.65 o 15 1 0 3.65 -117.91 314.42 o 0 2 0 34768.71 38021.11 1296.84 o 1 2 0 4234.09 4456.45 95.61 o 2 2 0 341.55 297.35 12.83 o 3 2 0 121387.31 127281.42 1993.69 o 4 2 0 11027.88 9259.47 151.95 o 5 2 0 376.85 470.79 28.05 o 6 2 0 51783.64 52672.88 802.40 o 7 2 0 58353.81 58674.64 1118.05 o 8 2 0 2.90 10.23 35.50 o 9 2 0 1324.18 1206.82 60.76 o 10 2 0 1953.81 1815.64 79.29 o 11 2 0 89.80 100.56 55.03 o 12 2 0 308.86 273.21 78.20 o 13 2 0 14726.48 15785.02 384.54 o 14 2 0 6649.28 6793.08 253.29 o 1 3 0 9969.84 9953.16 181.79 o 2 3 0 109393.05 114413.15 1788.84 o 3 3 0 3876.88 3077.10 55.86 o 4 3 0 6742.81 5707.51 103.05 o 5 3 0 735.65 715.32 36.04 o 6 3 0 24365.80 24144.84 388.18 o 7 3 0 11263.48 10361.23 213.90 o 8 3 0 21536.41 21808.68 454.73 o 9 3 0 312.65 305.19 47.26 o 10 3 0 502.24 582.95 58.52 o 11 3 0 1074.40 1027.73 70.47 o 12 3 0 6189.59 6218.41 191.90 o 13 3 0 4196.91 4483.26 193.63 o 14 3 0 1949.82 1840.82 136.22 o 0 4 0 6397.70 6530.13 193.62 o 1 4 0 60214.33 67195.12 1147.51 o 2 4 0 4484.16 3805.99 69.63 o 3 4 0 761.97 979.85 25.98 o 4 4 0 1088.50 1033.63 28.76 o 5 4 0 4739.96 4291.60 85.61 o 6 4 0 1758.79 1713.52 46.41 o 7 4 0 5339.37 5162.28 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