#------------------------------------------------------------------------------ #$Date: 2018-10-18 05:35:34 +0300 (Thu, 18 Oct 2018) $ #$Revision: 211522 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/12/2021262.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_2021262 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 18.1190 _cell_length_b 18.1190 _cell_length_c 21.0776 _exptl_crystal_F_000 5790.00 _reflns_d_resolution_high 0.7291 _cod_data_source_file jr3020jtm570b_4_asup2.hkl _cod_data_source_block jtm570b_4_a _shelx_title ' jtm570b_4_a.res in R3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 2223.59 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas 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324858.44 303274.25 16362.81 o -5 7 -27 14566.17 8490.67 11864.44 o -2 7 -27 107528.52 92880.02 12201.82 o -7 8 -27 31765.40 34125.73 12258.05 o -4 8 -27 78731.19 69606.60 12539.20 o -1 8 -27 43485.66 43459.84 12764.12 o -1 1 -26 206472.03 191557.33 13382.64 o -3 2 -26 174534.86 165466.78 13045.26 o 0 2 -26 115949.23 124987.12 11864.44 o -5 3 -26 7931.05 6185.25 10402.47 o -2 3 -26 20212.03 16081.66 8771.81 o 1 3 -26 30988.96 31651.63 9334.11 o -7 4 -26 14195.44 10177.55 10571.16 o -4 4 -26 101519.29 110198.73 11864.44 o -1 4 -26 21103.41 15631.82 8097.06 o 2 4 -26 263148.91 201841.70 17262.48 o -9 5 -26 149325.00 133309.09 15631.82 o -6 5 -26 52508.56 36937.21 11751.98 o -3 5 -26 31006.33 27946.10 9615.26 o 0 5 -26 477977.78 420670.38 17656.09 o 3 5 -26 65006.45 60553.64 12539.20 o -8 6 -26 55894.88 56898.71 12876.57 o -5 6 -26 93432.05 80964.98 13045.26 o -2 6 -26 30434.87 33394.75 8434.44 o 1 6 -26 170173.12 161811.86 13101.49 o 4 6 -26 95861.66 101595.60 17037.56 o -10 7 -26 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53749.86 21592.16 o -6 12 -24 22549.96 12370.51 15463.13 o -3 12 -24 162485.47 150734.64 18274.61 o -5 13 -24 64704.99 76803.98 19230.52 o -1 1 -23 423099.91 429942.62 14844.61 o -3 2 -23 196431.34 177499.92 10852.31 o 0 2 -23 23765.04 28502.77 6241.48 o -5 3 -23 66937.09 65108.23 10346.24 o -2 3 -23 128167.59 116552.68 9783.95 o 1 3 -23 149949.97 140506.48 8659.36 o -7 4 -23 8589.03 5847.88 6635.09 o -4 4 -23 79751.34 83720.23 9165.42 o -1 4 -23 108796.19 110198.73 8321.98 o 2 4 -23 41600.48 44809.36 7759.68 o -9 5 -23 169833.23 157707.11 11077.23 o -6 5 -23 93553.84 98615.45 11358.38 o -3 5 -23 3349.46 1686.89 5679.19 o 0 5 -23 243150.06 230181.42 11864.44 o 3 5 -23 63179.27 58585.60 8265.75 o -11 6 -23 333748.03 327953.41 14169.85 o -8 6 -23 43187.27 39748.69 9952.64 o -5 6 -23 187392.14 172551.72 13157.72 o -2 6 -23 173033.81 162374.16 9502.80 o 1 6 -23 80747.11 83663.99 8771.81 o 4 6 -23 70455.84 60103.80 9052.96 o -13 7 -23 131626.70 131284.83 12145.59 o -10 7 -23 189911.19 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