#------------------------------------------------------------------------------ #$Date: 2016-06-11 04:57:14 +0300 (Sat, 11 Jun 2016) $ #$Revision: 183340 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/05/2020522.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_2020522 _cell_angle_alpha 90 _cell_angle_beta 106.140(3) _cell_angle_gamma 90 _cell_length_a 6.2155(2) _cell_length_b 8.7681(3) _cell_length_c 8.9686(3) _exptl_crystal_F_000 188 _reflns_d_resolution_high 0.8374 _cod_data_source_file lg3188Isup2.hkl _cod_data_source_block I _shelx_title C11H13N1O1 _shelx_refln_list_code 4 _shelx_f_calc_maximum 60.75 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 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 1 0 0 1822.84 1789.16 23.82 o 2 0 0 0.87 1.38 0.20 o 3 0 0 51.36 52.10 0.96 o 4 0 0 199.12 185.09 1.79 o 5 0 0 5.54 4.87 0.25 o 6 0 0 83.46 77.09 1.38 o 7 0 0 6.22 9.47 0.48 o 1 1 0 146.49 140.01 2.06 o 1 -1 0 148.25 135.30 2.18 o 2 1 0 592.21 592.87 5.50 o 2 -1 0 595.05 581.46 8.45 o 3 1 0 383.46 391.52 3.88 o 3 -1 0 382.72 393.14 6.38 o 4 1 0 59.26 56.89 0.79 o 4 -1 0 58.64 57.42 0.79 o 5 1 0 184.20 180.60 2.10 o 5 -1 0 185.11 185.06 2.46 o 6 1 0 14.02 12.19 0.52 o 6 -1 0 14.31 12.70 0.48 o 7 1 0 24.10 28.95 0.81 o 7 -1 0 24.00 32.31 0.98 o 0 2 0 880.63 846.50 16.90 o 0 -2 0 885.90 864.15 11.77 o 1 2 0 298.77 288.04 3.19 o 1 -2 0 298.69 290.67 4.37 o 2 2 0 32.50 29.51 0.74 o 2 -2 0 32.74 31.51 0.99 o 3 2 0 40.10 44.05 0.95 o 3 -2 0 39.40 43.24 1.05 o 4 2 0 30.49 28.92 0.70 o 4 -2 0 30.51 27.92 0.56 o 5 2 0 77.24 75.63 1.60 o 5 -2 0 76.97 74.11 1.30 o 6 2 0 7.01 7.11 0.36 o 6 -2 0 7.11 7.45 0.33 o 1 3 0 34.74 31.57 0.69 o 1 -3 0 35.09 32.80 0.94 o 2 3 0 33.71 33.89 1.05 o 2 -3 0 33.31 34.60 1.13 o 3 3 0 84.60 80.94 1.09 o 3 -3 0 84.50 81.31 0.82 o 4 3 0 106.34 110.27 1.36 o 4 -3 0 105.58 104.92 1.24 o 5 3 0 7.78 7.79 0.42 o 5 -3 0 7.88 8.46 0.38 o 6 3 0 23.35 25.28 0.73 o 6 -3 0 23.21 24.74 0.54 o 0 4 0 25.54 25.20 1.07 o 0 -4 0 25.94 29.23 1.07 o 1 4 0 346.94 344.06 3.38 o 1 -4 0 346.85 365.02 5.73 o 2 4 0 92.98 97.35 2.11 o 2 -4 0 92.63 99.07 0.88 o 3 4 0 161.69 167.62 1.89 o 3 -4 0 161.32 167.28 1.33 o 4 4 0 1.33 1.62 0.21 o 4 -4 0 1.33 1.04 0.12 o 5 4 0 44.86 48.03 1.05 o 5 -4 0 45.49 47.42 0.75 o 6 4 0 16.54 16.39 0.59 o 6 -4 0 16.46 17.00 0.42 o 1 5 0 4.77 4.00 0.31 o 1 -5 0 4.70 5.05 0.16 o 2 5 0 48.53 52.77 1.41 o 2 -5 0 48.84 55.99 0.59 o 3 5 0 8.69 10.96 0.66 o 3 -5 0 8.73 9.95 0.23 o 4 5 0 111.15 119.52 1.74 o 4 -5 0 111.61 117.93 1.16 o 5 5 0 32.22 36.84 1.40 o 5 -5 0 32.35 33.93 0.59 o 6 5 0 4.65 4.58 0.33 o 6 -5 0 4.61 4.93 0.19 o 0 6 0 159.53 147.57 2.83 o 0 -6 0 159.58 158.43 1.83 o 1 6 0 42.57 40.53 1.08 o 1 -6 0 42.16 44.23 0.60 o 2 6 0 76.33 75.44 1.88 o 2 -6 0 76.58 78.30 0.80 o 3 6 0 47.21 48.75 1.44 o 3 -6 0 46.77 47.50 0.60 o 4 6 0 33.17 33.71 0.94 o 4 -6 0 33.18 32.61 0.50 o 5 6 0 9.17 8.83 0.56 o 5 -6 0 8.95 8.13 0.28 o 1 7 0 8.65 7.18 0.59 o 1 -7 0 8.88 8.78 0.24 o 2 7 0 48.09 47.71 1.39 o 2 -7 0 48.38 49.27 0.80 o 3 7 0 12.86 12.17 0.60 o 3 -7 0 12.88 12.70 0.32 o 4 7 0 36.98 39.60 0.90 o 4 -7 0 37.05 38.45 0.71 o 5 7 0 12.74 13.55 0.60 o 5 -7 0 12.70 13.19 0.36 o 0 8 0 13.33 14.24 1.75 o 0 -8 0 13.01 14.77 0.62 o 1 8 0 28.35 27.81 1.14 o 1 -8 0 28.61 29.08 0.47 o 2 8 0 33.15 33.46 1.17 o 2 -8 0 33.57 34.68 0.63 o 3 8 0 29.82 33.58 0.98 o 3 -8 0 29.66 31.77 0.65 o 4 8 0 5.25 5.96 0.45 o 4 -8 0 5.28 5.47 0.25 o 1 9 0 9.61 9.94 0.73 o 1 -9 0 9.56 8.40 0.35 o 2 9 0 10.03 11.83 0.68 o 2 -9 0 10.01 9.37 0.41 o 3 9 0 16.76 18.74 0.94 o 3 -9 0 16.94 16.48 0.56 o 0 10 0 16.24 23.83 2.35 o 0 -10 0 15.98 14.35 0.65 o 1 10 0 26.58 43.75 2.07 o 1 -10 0 26.43 24.24 0.51 o 2 10 0 34.13 53.59 3.02 o 2 -10 0 33.89 32.44 0.78 o -7 0 1 0.01 0.11 0.06 < -6 0 1 32.03 32.56 0.73 o -5 0 1 138.44 138.40 1.81 o -4 0 1 7.44 10.07 0.30 o -3 0 1 4.47 7.67 0.53 o -2 0 1 82.88 77.99 1.23 o -1 0 1 782.75 741.42 10.90 o 0 0 1 63.63 61.06 1.16 o 1 0 1 157.58 170.71 2.65 o 2 0 1 6.15 8.59 0.36 o 3 0 1 2.46 2.42 0.25 o 4 0 1 3.85 4.38 0.27 o 5 0 1 21.49 19.01 0.51 o 6 0 1 3.64 2.89 0.25 o -7 1 1 0.02 0.50 0.13 o -7 -1 1 0.02 0.08 0.06 < -6 1 1 172.79 170.57 1.97 o -6 -1 1 173.26 168.64 2.33 o -5 1 1 14.08 15.18 0.58 o -5 -1 1 14.00 14.63 0.49 o -4 1 1 19.59 19.61 0.43 o -4 -1 1 19.45 20.60 0.40 o -3 1 1 194.21 186.69 2.63 o -3 -1 1 194.33 196.00 3.70 o -2 1 1 83.96 73.76 1.44 o -2 -1 1 84.13 68.78 1.55 o -1 1 1 1766.42 1719.40 16.52 o -1 -1 1 1762.03 1764.93 23.62 o 0 1 1 963.05 988.83 10.81 o 0 -1 1 966.96 1011.00 11.15 o 1 1 1 165.27 149.06 2.79 o 1 -1 1 164.63 156.09 2.10 o 2 1 1 351.96 351.56 3.40 o 2 -1 1 352.19 355.43 4.47 o 3 1 1 186.88 187.01 1.98 o 3 -1 1 186.23 190.38 2.43 o 4 1 1 22.73 20.03 0.48 o 4 -1 1 22.92 20.55 0.55 o 5 1 1 203.80 198.82 2.46 o 5 -1 1 202.02 196.78 2.60 o 6 1 1 10.72 9.89 0.54 o 6 -1 1 10.67 10.32 0.44 o -7 2 1 6.77 6.38 0.38 o -7 -2 1 6.89 6.25 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176.73 166.80 2.08 o -1 -3 1 178.75 175.40 3.10 o 0 3 1 83.98 82.43 1.25 o 0 -3 1 84.21 87.53 1.37 o 1 3 1 39.99 38.29 0.88 o 1 -3 1 39.94 41.00 0.87 o 2 3 1 288.84 314.77 4.64 o 2 -3 1 290.71 322.99 5.30 o 3 3 1 74.79 78.88 1.09 o 3 -3 1 74.49 78.12 0.80 o 4 3 1 88.23 90.05 1.29 o 4 -3 1 87.92 90.05 1.23 o 5 3 1 53.05 54.34 1.14 o 5 -3 1 53.43 54.68 0.95 o 6 3 1 4.07 5.44 0.37 o 6 -3 1 4.14 5.29 0.27 o -6 4 1 8.83 10.63 0.53 o -6 -4 1 8.79 10.85 0.30 o -5 4 1 26.72 31.19 1.00 o -5 -4 1 26.77 30.11 0.66 o -4 4 1 50.51 52.26 0.86 o -4 -4 1 49.92 50.58 0.66 o -3 4 1 75.24 80.40 1.45 o -3 -4 1 75.06 79.13 0.66 o -2 4 1 263.54 272.57 4.28 o -2 -4 1 262.78 278.97 2.30 o -1 4 1 17.09 14.36 0.59 o -1 -4 1 16.98 15.46 0.74 o 0 4 1 109.28 105.18 1.54 o 0 -4 1 108.89 112.18 3.27 o 1 4 1 42.65 40.13 0.92 o 1 -4 1 42.68 44.25 1.00 o 2 4 1 17.43 19.04 0.77 o 2 -4 1 17.39 19.99 0.30 o 3 4 1 17.44 16.94 0.59 o 3 -4 1 17.79 17.14 0.33 o 4 4 1 69.98 67.42 1.04 o 4 -4 1 69.76 67.72 1.04 o 5 4 1 10.41 9.65 0.43 o 5 -4 1 10.28 9.39 0.34 o 6 4 1 16.51 18.16 0.65 o 6 -4 1 16.64 19.07 0.46 o -6 5 1 20.44 18.23 0.71 o -6 -5 1 20.31 19.50 0.43 o -5 5 1 27.54 28.13 0.91 o -5 -5 1 27.39 27.94 0.57 o -4 5 1 59.28 58.73 1.12 o -4 -5 1 58.91 58.81 0.65 o -3 5 1 57.48 60.40 1.49 o -3 -5 1 57.73 59.06 0.56 o -2 5 1 39.37 39.20 1.17 o -2 -5 1 38.92 39.99 0.42 o -1 5 1 5.17 5.27 0.37 o -1 -5 1 4.98 5.50 0.16 o 0 5 1 90.95 84.61 1.39 o 0 -5 1 91.09 90.88 1.01 o 1 5 1 120.72 114.40 1.66 o 1 -5 1 120.92 120.43 0.93 o 2 5 1 137.07 134.59 2.20 o 2 -5 1 136.36 136.03 1.01 o 3 5 1 9.46 10.44 0.52 o 3 -5 1 9.68 10.48 0.24 o 4 5 1 80.27 84.05 1.44 o 4 -5 1 80.16 81.34 1.01 o 5 5 1 29.10 30.42 0.83 o 5 -5 1 29.43 29.56 0.53 o 6 5 1 2.56 2.45 0.26 o 6 -5 1 2.59 2.86 0.19 o -5 6 1 10.56 10.23 0.75 o -5 -6 1 10.73 10.32 0.33 o -4 6 1 31.03 31.56 1.06 o -4 -6 1 31.07 31.71 0.46 o -3 6 1 25.47 25.23 0.88 o -3 -6 1 25.31 25.49 0.42 o -2 6 1 122.63 123.34 2.11 o -2 -6 1 123.09 127.95 1.17 o -1 6 1 5.64 6.01 0.48 o 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70.31 1.09 o -4 0 2 13.35 12.42 0.36 o -3 0 2 395.18 395.36 4.96 o -2 0 2 0.75 0.24 0.12 < -1 0 2 219.43 210.15 3.67 o 0 0 2 61.94 56.95 0.86 o 1 0 2 896.66 899.75 12.65 o 2 0 2 93.92 92.23 2.11 o 3 0 2 6.47 4.52 0.24 o 4 0 2 256.34 233.30 2.33 o 5 0 2 1.63 0.95 0.14 o 6 0 2 6.05 4.45 0.29 o -7 1 2 4.36 3.83 0.22 o -7 -1 2 4.42 4.32 0.21 o -6 1 2 0.36 0.42 0.15 < -6 -1 2 0.39 0.73 0.15 o -5 1 2 62.29 61.48 0.97 o -5 -1 2 62.01 59.41 0.88 o -4 1 2 95.07 98.22 1.19 o -4 -1 2 94.65 100.88 1.13 o -3 1 2 194.80 203.49 3.53 o -3 -1 2 193.51 202.39 2.55 o -2 1 2 22.53 20.35 0.71 o -2 -1 2 22.69 20.88 0.79 o -1 1 2 865.56 839.06 9.58 o -1 -1 2 863.98 836.84 9.79 o 0 1 2 1.65 2.00 0.18 o 0 -1 2 1.55 1.43 0.16 o 1 1 2 42.80 41.17 1.40 o 1 -1 2 42.87 39.63 1.25 o 2 1 2 388.44 415.19 6.07 o 2 -1 2 388.89 400.16 5.22 o 3 1 2 21.13 21.46 0.54 o 3 -1 2 21.14 21.61 0.37 o 4 1 2 69.95 67.58 1.14 o 4 -1 2 70.07 67.23 1.06 o 5 1 2 19.54 17.46 0.59 o 5 -1 2 19.91 18.98 0.65 o 6 1 2 26.42 27.33 0.89 o 6 -1 2 26.63 27.58 0.70 o -7 2 2 15.50 13.39 0.41 o -7 -2 2 15.33 13.99 0.39 o -6 2 2 72.19 78.40 1.47 o -6 -2 2 72.95 76.57 1.22 o -5 2 2 58.99 62.42 0.98 o -5 -2 2 58.75 62.28 0.90 o -4 2 2 6.15 6.66 0.37 o -4 -2 2 6.17 6.55 0.27 o -3 2 2 108.28 120.54 2.49 o -3 -2 2 108.20 123.51 2.76 o -2 2 2 0.70 0.46 0.14 o -2 -2 2 0.65 0.42 0.12 o -1 2 2 2745.91 2779.95 37.44 o -1 -2 2 2739.26 2862.50 38.29 o 0 2 2 528.52 535.87 4.90 o 0 -2 2 529.28 543.22 6.37 o 1 2 2 85.75 83.14 2.04 o 1 -2 2 85.93 91.47 1.85 o 2 2 2 153.63 154.09 2.46 o 2 -2 2 154.26 158.31 2.66 o 3 2 2 80.66 81.27 0.96 o 3 -2 2 80.95 84.90 1.02 o 4 2 2 62.00 62.39 0.96 o 4 -2 2 61.61 61.41 1.00 o 5 2 2 97.28 89.76 1.91 o 5 -2 2 96.80 95.47 1.97 o 6 2 2 6.72 6.59 0.31 o 6 -2 2 6.82 6.58 0.32 o -7 3 2 10.18 9.01 0.76 o -7 -3 2 10.35 10.43 0.31 o -6 3 2 42.10 41.94 0.97 o -6 -3 2 42.26 43.24 0.90 o -5 3 2 13.95 13.36 0.61 o -5 -3 2 13.89 12.97 0.37 o -4 3 2 21.09 21.35 0.68 o -4 -3 2 20.87 21.49 0.41 o -3 3 2 163.06 165.91 2.19 o -3 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