#------------------------------------------------------------------------------ #$Date: 2016-08-17 04:35:17 +0300 (Wed, 17 Aug 2016) $ #$Revision: 185844 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/39/1543902.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_1543902 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 10.4487 _cell_length_b 16.8817 _cell_length_c 17.3829 _exptl_crystal_F_000 1504.00 _reflns_d_resolution_high 0.8298 _cod_data_source_file wm4022Isup2.hkl _cod_data_source_block I _shelx_title ' Rillema19 in P212121 No19' _shelx_refln_list_code 4 _shelx_f_calc_maximum 403.21 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 713.60 745.01 32.97 o 4 0 0 8546.21 8594.42 157.51 o 6 0 0 18603.46 18500.36 277.83 o 8 0 0 29964.13 29823.08 426.72 o 10 0 0 7074.82 7132.75 239.17 o 12 0 0 2592.71 2498.94 268.25 o 1 1 0 20783.86 21230.31 189.04 o 2 1 0 2474.56 2514.30 40.00 o 3 1 0 25114.55 24900.12 239.91 o 4 1 0 8837.04 8870.54 107.55 o 5 1 0 60908.07 62115.38 519.98 o 6 1 0 1481.91 1470.81 51.58 o 7 1 0 5195.85 5162.78 91.03 o 8 1 0 1279.07 1257.37 56.26 o 9 1 0 22609.79 22447.53 265.65 o 10 1 0 39.28 0.21 44.62 o 11 1 0 17575.72 17776.02 334.17 o 12 1 0 1569.54 1768.42 150.50 o 0 2 0 161653.33 148531.45 1808.44 o 1 2 0 22784.30 23412.43 237.71 o 2 2 0 2250.25 2217.42 31.69 o 3 2 0 4126.24 4154.28 62.96 o 4 2 0 9582.80 9514.92 119.27 o 5 2 0 490.18 458.93 34.00 o 6 2 0 11405.61 10986.04 147.90 o 7 2 0 15173.77 14798.43 174.88 o 8 2 0 18959.53 18771.92 227.25 o 9 2 0 335.08 359.55 47.44 o 10 2 0 4767.02 4998.79 143.78 o 11 2 0 120.59 124.23 54.41 o 12 2 0 959.45 823.78 115.21 o 1 3 0 1628.69 1671.46 39.31 o 2 3 0 23159.96 23328.24 251.58 o 3 3 0 11016.34 10890.71 117.44 o 4 3 0 33280.79 32399.52 314.84 o 5 3 0 9669.07 9302.12 125.70 o 6 3 0 16435.58 16996.70 191.49 o 7 3 0 3168.48 3170.66 89.30 o 8 3 0 6299.77 6373.13 117.29 o 9 3 0 9826.83 9969.11 177.76 o 10 3 0 6387.18 6421.39 145.40 o 11 3 0 11995.62 11873.14 243.35 o 12 3 0 10144.86 9454.20 269.10 o 0 4 0 6679.60 7109.80 108.81 o 1 4 0 16056.29 15941.23 151.22 o 2 4 0 6441.06 6631.38 74.82 o 3 4 0 7198.20 7307.57 111.07 o 4 4 0 1785.83 1887.02 42.72 o 5 4 0 9662.92 9561.93 156.92 o 6 4 0 3851.98 3813.74 78.20 o 7 4 0 41873.56 41409.74 423.83 o 8 4 0 2666.43 2697.82 90.56 o 9 4 0 6869.73 6842.67 144.88 o 10 4 0 2237.21 2374.60 102.61 o 11 4 0 218.37 112.04 56.32 o 12 4 0 124.98 163.24 70.39 o 1 5 0 285.49 322.23 25.41 o 2 5 0 29882.94 30038.92 284.63 o 3 5 0 1695.45 1780.23 49.85 o 4 5 0 52173.46 50626.49 534.49 o 5 5 0 2611.94 2669.19 80.02 o 6 5 0 13689.97 13593.93 201.72 o 7 5 0 5184.23 5180.03 119.88 o 8 5 0 428.00 425.78 50.01 o 9 5 0 634.60 700.32 59.44 o 10 5 0 12881.36 13171.68 276.70 o 11 5 0 1358.77 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6639.60 241.26 o 7 14 0 5304.89 5114.37 247.20 o 8 14 0 11468.14 11607.64 340.68 o 9 14 0 2747.26 2667.42 223.65 o 1 15 0 7395.74 7093.76 191.84 o 2 15 0 8429.80 8339.47 221.21 o 3 15 0 7727.99 7425.53 235.77 o 4 15 0 8709.77 8862.37 283.49 o 5 15 0 3709.29 3460.90 196.68 o 6 15 0 6880.44 6665.06 252.59 o 7 15 0 500.10 414.77 94.60 o 8 15 0 598.16 614.99 112.08 o 0 16 0 2325.66 2307.58 214.70 o 1 16 0 21511.34 21377.42 392.16 o 2 16 0 202.44 173.88 57.70 o 3 16 0 1215.12 1179.89 104.99 o 4 16 0 53.55 11.19 59.09 o 5 16 0 3583.28 3277.12 195.16 o 6 16 0 349.54 589.75 106.42 o 7 16 0 6977.15 7251.64 274.05 o 1 17 0 848.78 785.15 107.72 o 2 17 0 9753.88 9407.31 267.37 o 3 17 0 593.62 591.87 83.97 o 4 17 0 14860.95 15622.11 350.31 o 5 17 0 111.12 170.13 79.68 o 6 17 0 6429.83 6265.66 271.51 o 0 18 0 485.72 668.74 229.04 o 1 18 0 16877.15 17879.87 534.25 o 2 18 0 375.06 340.91 91.80 o 3 18 0 748.29 752.43 91.01 o 4 18 0 216.18 251.76 77.31 o 5 18 0 2952.30 3033.21 172.58 o 1 19 0 117.62 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