#------------------------------------------------------------------------------ #$Date: 2016-08-11 03:59:05 +0300 (Thu, 11 Aug 2016) $ #$Revision: 185736 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/05/2020565.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_2020565 _cell_angle_alpha 90.000 _cell_angle_beta 115.703 _cell_angle_gamma 90.000 _cell_length_a 10.5750 _cell_length_b 20.4770 _cell_length_c 13.9380 _exptl_crystal_F_000 1496.00 _reflns_d_resolution_high 0.7437 _cod_data_source_file yf3105dj3531sup3.hkl _cod_data_source_block dj3531 _shelx_title ' dj3531 R = New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 400.44 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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' '-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 2 0 0 99182.45 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12915.18 14158.65 402.30 o 7 5 0 9081.29 9142.09 567.54 o 9 5 0 6032.23 6358.11 627.11 o 11 5 0 2578.81 2620.15 200.80 o 0 6 0 98465.89 80712.16 2809.27 o 2 6 0 29243.85 27779.50 686.75 o 4 6 0 48945.19 52609.20 1295.34 o 6 6 0 15203.82 15184.55 1041.85 o 8 6 0 910.39 959.82 70.00 o 10 6 0 926.41 1221.01 198.14 o 12 6 0 50.09 34.38 38.57 o 1 7 0 2244.78 2371.55 75.09 o 3 7 0 4579.32 4573.02 112.58 o 5 7 0 35.55 57.51 22.01 o 7 7 0 264.71 296.32 31.82 o 9 7 0 58.17 40.51 27.51 o 11 7 0 9.17 -5.97 27.69 o 0 8 0 61578.26 55139.02 1571.41 o 2 8 0 35039.83 31908.86 710.62 o 4 8 0 26125.96 25797.35 652.83 o 6 8 0 5862.18 5665.50 472.24 o 8 8 0 1202.16 1265.97 93.67 o 10 8 0 74.83 85.49 36.38 o 12 8 0 100.07 72.53 51.23 o 1 9 0 511.41 505.77 24.54 o 3 9 0 10142.44 10271.16 267.73 o 5 9 0 6392.96 6708.74 241.60 o 7 9 0 5377.29 5541.51 641.32 o 9 9 0 9029.51 9311.60 1282.68 o 11 9 0 4584.89 4535.83 791.09 o 0 10 0 206.99 178.09 20.62 o 2 10 0 12833.55 13729.38 350.17 o 4 10 0 7.12 43.71 9.33 o 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424.02 o 0 16 0 2285.41 2530.65 122.48 o 2 16 0 1059.95 931.84 40.40 o 4 16 0 2998.31 2838.06 101.87 o 6 16 0 754.33 835.27 70.70 o 8 16 0 84.77 44.42 27.24 o 10 16 0 42.04 36.38 47.66 o 1 17 0 32.90 22.47 11.69 o 3 17 0 2908.87 2969.43 101.23 o 5 17 0 7958.12 7765.55 264.28 o 7 17 0 8331.02 7578.88 805.64 o 9 17 0 4347.40 4455.69 1009.92 o 0 18 0 4453.33 4237.07 187.45 o 2 18 0 1494.00 1602.70 91.34 o 4 18 0 268.11 243.67 34.64 o 6 18 0 471.89 414.35 54.05 o 8 18 0 166.71 155.37 63.04 o 1 19 0 11.07 32.38 18.40 o 3 19 0 475.15 543.06 38.43 o 5 19 0 1292.66 1288.35 75.31 o 7 19 0 2061.50 1790.18 342.26 o 9 19 0 1044.05 1410.33 146.97 o 0 20 0 3693.39 3713.50 247.12 o 2 20 0 5367.74 5101.07 186.17 o 4 20 0 2866.19 2812.08 122.05 o 6 20 0 753.01 856.21 167.86 o 8 20 0 125.05 79.18 50.69 o 1 21 0 7.85 5.97 20.32 o 3 21 0 2.13 -9.36 18.41 o 5 21 0 17.70 6.88 22.65 o 7 21 0 186.39 215.96 50.15 o 0 22 0 5819.83 5731.62 356.33 o 2 22 0 1485.80 1399.22 78.22 o 4 22 0 1507.90 1603.77 188.83 o 6 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