#------------------------------------------------------------------------------ #$Date: 2019-03-01 05:53:48 +0200 (Fri, 01 Mar 2019) $ #$Revision: 213916 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/28/2242860.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_2242860 _cell_angle_alpha 90.000 _cell_angle_beta 95.739 _cell_angle_gamma 90.000 _cell_length_a 13.4004 _cell_length_b 15.6272 _cell_length_c 10.3817 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.7308 _cod_data_source_file pk2614Isup2.hkl _cod_data_source_block I _shelx_title ' No_578 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 211.98 _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 2 0 -14 145.10 134.89 17.92 o 4 0 -14 77.34 108.82 14.50 o -1 1 -14 24.29 11.00 13.14 o 1 1 -14 65.54 52.66 16.10 o 3 1 -14 166.99 176.45 20.03 o 0 2 -14 56.92 50.70 15.90 o 2 2 -14 19.92 41.92 14.17 o 4 2 -14 14.08 35.55 20.18 o 1 3 -14 196.58 173.72 15.31 o 3 3 -14 368.74 341.32 15.53 o -5 1 -13 40.56 41.58 18.70 o -3 1 -13 46.61 52.55 20.23 o -1 1 -13 156.81 118.07 18.53 o 1 1 -13 354.93 370.51 16.88 o 3 1 -13 136.77 123.76 12.45 o 5 1 -13 2.78 -13.09 11.16 o 7 1 -13 16.62 37.67 35.29 o -4 2 -13 137.07 132.60 17.52 o -2 2 -13 213.22 235.15 18.42 o 0 2 -13 15.45 66.02 25.37 o 2 2 -13 60.78 62.58 13.04 o 4 2 -13 98.67 96.83 10.59 o 6 2 -13 17.00 24.31 30.02 o 8 2 -13 4.14 5.29 10.32 o -5 3 -13 37.50 26.68 19.48 o -3 3 -13 38.54 50.32 15.26 o -1 3 -13 70.58 68.46 15.18 o 1 3 -13 78.97 107.99 15.15 o 3 3 -13 65.15 75.22 14.72 o 5 3 -13 36.82 60.22 10.41 o 7 3 -13 21.00 77.15 14.43 o -4 4 -13 179.87 223.46 41.29 o -2 4 -13 31.01 9.19 24.97 o 0 4 -13 9.44 4.43 15.09 o 2 4 -13 114.77 90.95 21.51 o 4 4 -13 227.88 224.98 29.47 o 6 4 -13 54.48 37.32 11.58 o 8 4 -13 19.29 51.77 25.98 o -3 5 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35.56 o -1 5 -12 87.45 70.15 15.27 o 1 5 -12 185.04 191.18 14.91 o 3 5 -12 158.02 137.97 47.47 o 5 5 -12 173.10 182.67 15.51 o 7 5 -12 63.08 82.47 10.82 o 9 5 -12 88.84 119.16 10.74 o -6 6 -12 84.39 80.76 36.99 o -4 6 -12 71.41 90.49 14.82 o -2 6 -12 106.15 124.96 36.59 o 0 6 -12 1.84 2.49 14.42 o 2 6 -12 13.57 32.24 17.90 o 4 6 -12 102.51 74.20 18.79 o 6 6 -12 11.04 0.47 11.06 o 8 6 -12 66.43 71.36 14.88 o -5 7 -12 136.55 155.75 14.09 o -3 7 -12 73.30 84.63 39.17 o -1 7 -12 27.64 -18.40 18.10 o 1 7 -12 38.48 41.64 15.63 o 3 7 -12 73.48 82.73 41.10 o 5 7 -12 114.13 115.25 28.19 o 7 7 -12 66.24 54.84 23.42 o 9 7 -12 36.77 72.62 37.73 o -4 8 -12 3.18 68.34 17.70 o -2 8 -12 20.44 57.07 16.42 o 0 8 -12 55.13 39.45 28.48 o 2 8 -12 10.30 10.48 15.48 o 4 8 -12 21.96 33.42 12.31 o 6 8 -12 35.02 4.01 9.08 o 8 8 -12 6.92 -13.46 10.10 o -3 9 -12 15.57 49.50 29.62 o -1 9 -12 28.56 44.87 84.86 o 1 9 -12 7.90 53.01 12.19 o 3 9 -12 55.36 68.89 14.98 o 5 9 -12 10.83 25.39 13.37 o 7 9 -12 42.49 65.32 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116.86 120.67 17.51 o -3 3 -11 38.42 57.52 18.04 o -1 3 -11 119.17 92.31 16.35 o 1 3 -11 349.93 304.30 43.86 o 3 3 -11 168.66 154.15 11.23 o 5 3 -11 189.17 182.48 15.78 o 7 3 -11 9.92 0.59 9.94 o 9 3 -11 14.99 -17.36 11.57 o 11 3 -11 99.84 127.71 20.73 o -8 4 -11 86.80 81.40 23.24 o -6 4 -11 174.89 172.19 21.86 o -4 4 -11 168.02 152.40 16.43 o -2 4 -11 83.24 96.69 34.81 o 0 4 -11 94.99 120.00 35.41 o 2 4 -11 445.40 410.14 60.63 o 4 4 -11 781.85 752.23 194.99 o 6 4 -11 490.84 470.98 57.49 o 8 4 -11 87.76 157.86 24.27 o 10 4 -11 106.97 123.22 12.35 o 12 4 -11 211.07 179.48 8.19 o -9 5 -11 0.81 -6.03 19.78 o -7 5 -11 2.56 13.25 20.08 o -5 5 -11 60.38 65.28 20.57 o -3 5 -11 12.26 22.41 17.06 o -1 5 -11 23.89 12.38 15.20 o 1 5 -11 327.43 298.62 16.27 o 3 5 -11 582.78 537.25 21.96 o 5 5 -11 608.05 642.30 13.00 o 7 5 -11 134.09 142.63 11.81 o 9 5 -11 63.91 93.64 18.27 o 11 5 -11 191.19 192.84 26.24 o -8 6 -11 30.82 16.22 19.39 o -6 6 -11 113.75 92.28 20.57 o -4 6 -11 102.70 142.36 45.05 o -2 6 -11 154.93 153.99 15.92 o 0 6 -11 194.85 178.82 18.30 o 2 6 -11 192.04 124.49 28.44 o 4 6 -11 220.50 177.93 33.69 o 6 6 -11 237.80 270.29 19.34 o 8 6 -11 74.73 103.56 15.58 o 10 6 -11 66.42 52.21 9.71 o -7 7 -11 49.48 111.07 17.01 o -5 7 -11 7.45 1.38 20.67 o -3 7 -11 27.31 57.86 19.58 o -1 7 -11 69.53 31.06 19.98 o 1 7 -11 61.39 100.19 33.97 o 3 7 -11 257.30 286.17 41.29 o 5 7 -11 133.03 131.51 14.55 o 7 7 -11 95.13 119.25 10.33 o 9 7 -11 134.36 111.93 12.97 o 11 7 -11 164.72 185.54 28.64 o -6 8 -11 85.88 112.16 18.40 o -4 8 -11 89.48 107.38 14.29 o -2 8 -11 112.26 87.12 15.16 o 0 8 -11 105.12 76.07 13.33 o 2 8 -11 105.32 120.81 14.33 o 4 8 -11 1.09 14.63 13.22 o 6 8 -11 41.44 111.58 12.90 o 8 8 -11 328.44 332.47 28.03 o 10 8 -11 298.23 278.30 19.84 o -7 9 -11 38.23 13.65 17.31 o -5 9 -11 54.77 87.63 18.10 o -3 9 -11 5.97 10.32 15.23 o -1 9 -11 9.77 65.35 35.31 o 1 9 -11 90.02 123.23 27.89 o 3 9 -11 74.29 31.31 29.62 o 5 9 -11 73.10 81.40 9.24 o 7 9 -11 33.50 59.19 10.47 o 9 9 -11 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