#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:47:52 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181097 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/77/2217767.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_2217767_Fobs loop_ _publ_author_name 'Guo, Zhenghua' 'Li, Lianzhi' 'Liu, Guihua' 'Dong, Jianfang' _publ_section_title ; 1-(Hydroxyiminomethyl)-2-naphthol ; _journal_coeditor_code FJ2080 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o568 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 114.933 _cell_angle_gamma 90.000 _cell_length_a 14.8382 _cell_length_b 4.0462 _cell_length_c 16.5269 _exptl_crystal_F_000 392.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file fj2080Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 071023f in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 109.54 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3688.49 3521.31 110.31 o 3 0 0 1725.42 1741.99 54.72 o 4 0 0 365.73 334.34 11.05 o 5 0 0 410.62 485.14 15.92 o 6 0 0 41.95 44.11 2.33 o 7 0 0 259.93 296.00 10.43 o 8 0 0 112.07 121.36 5.14 o 9 0 0 220.58 240.19 9.46 o 10 0 0 10.62 10.04 1.81 o 11 0 0 35.70 36.08 4.67 o 12 0 0 0.21 -0.40 1.59 o 13 0 0 16.11 20.87 3.08 o 14 0 0 2.73 5.84 4.08 o 15 0 0 6.42 8.71 4.95 o 1 1 0 245.45 237.45 7.71 o 2 1 0 10319.49 9781.04 207.36 o 3 1 0 76.48 84.59 2.15 o 4 1 0 2.51 2.37 0.50 o 5 1 0 66.86 62.36 3.36 o 6 1 0 9.71 13.52 1.49 o 7 1 0 525.22 593.14 41.74 o 8 1 0 40.05 40.99 4.39 o 9 1 0 65.89 77.65 6.52 o 10 1 0 23.50 30.15 2.57 o 11 1 0 4.82 4.70 1.72 o 12 1 0 9.47 9.47 2.70 o 13 1 0 4.78 3.71 2.45 o 14 1 0 5.37 6.51 2.71 o 15 1 0 0.42 -3.39 4.51 o 0 2 0 23.84 22.75 2.76 o 1 2 0 337.12 269.71 56.57 o 2 2 0 49.64 46.18 2.80 o 3 2 0 129.66 121.10 6.21 o 4 2 0 149.24 127.21 3.70 o 5 2 0 5.15 7.25 1.10 o 6 2 0 25.89 23.23 1.46 o 7 2 0 28.06 29.65 2.99 o 8 2 0 221.54 196.52 23.92 o 9 2 0 61.64 64.51 12.42 o 10 2 0 589.21 555.94 138.68 o 11 2 0 26.61 30.54 7.86 o 12 2 0 9.75 7.73 2.80 o 13 2 0 0.30 -1.06 2.94 o 14 2 0 0.00 0.77 2.95 o 1 3 0 1.62 2.53 2.05 o 2 3 0 2.27 2.36 2.09 o 3 3 0 72.53 68.75 3.55 o 4 3 0 44.40 40.29 2.23 o 5 3 0 35.92 34.43 8.74 o 6 3 0 95.41 83.15 12.45 o 7 3 0 1.86 2.96 4.94 o 8 3 0 338.06 284.45 65.07 o 9 3 0 0.06 -1.27 2.08 o 10 3 0 0.19 -2.18 2.32 o 11 3 0 1.29 -1.91 2.40 o 12 3 0 46.31 43.51 7.10 o 0 4 0 54.80 94.93 12.95 o 1 4 0 1.96 12.29 10.37 o 2 4 0 9.32 18.25 7.12 o 3 4 0 5.59 -0.49 2.91 o 4 4 0 33.46 31.49 16.16 o 5 4 0 45.59 40.83 10.77 o 6 4 0 29.88 33.94 11.99 o 7 4 0 0.15 -0.95 3.01 o 8 4 0 8.31 4.22 3.44 o -16 1 1 18.43 31.36 7.63 o -15 1 1 3.83 5.05 2.74 o -14 1 1 18.27 18.78 3.41 o -13 1 1 15.46 14.23 2.77 o -12 1 1 36.27 40.74 3.30 o -11 1 1 10.19 10.47 2.27 o -10 1 1 27.64 32.10 2.06 o -9 1 1 760.32 843.85 52.27 o -8 1 1 366.76 409.80 28.03 o -7 1 1 44.92 44.66 4.53 o -6 1 1 1.11 0.24 0.50 o -5 1 1 16.11 13.99 0.84 o -4 1 1 67.60 53.43 1.57 o -3 1 1 16.38 16.00 1.06 o -2 1 1 1467.30 1491.68 35.90 o -1 1 1 1503.35 1586.30 46.91 o 0 1 1 1048.26 1003.53 29.88 o 1 1 1 2885.91 2782.09 69.55 o 2 1 1 11999.74 11745.61 258.27 o 3 1 1 227.98 237.93 5.09 o 4 1 1 397.71 417.52 16.04 o 5 1 1 87.70 93.27 6.63 o 6 1 1 161.15 172.43 13.26 o 7 1 1 130.42 139.25 8.33 o 8 1 1 9.33 9.10 1.22 o 9 1 1 1.66 0.39 0.97 o 10 1 1 236.27 258.26 20.25 o 11 1 1 3.27 3.44 1.65 o 12 1 1 9.92 8.11 2.65 o 13 1 1 27.74 27.73 3.81 o 14 1 1 13.14 11.38 3.96 o 15 1 1 40.25 47.61 4.83 o -14 2 1 2.94 2.07 2.78 o -13 2 1 0.00 0.59 2.47 o -12 2 1 17.35 18.14 3.31 o -11 2 1 29.40 36.42 5.22 o -10 2 1 0.08 -2.67 1.78 o -9 2 1 20.91 24.58 5.28 o -8 2 1 2.28 1.37 1.11 o -7 2 1 47.17 42.59 2.75 o -6 2 1 103.41 96.60 5.16 o -5 2 1 143.32 129.23 4.58 o -4 2 1 0.60 -0.01 0.76 o -3 2 1 2.30 0.37 1.07 o -2 2 1 266.12 251.31 8.91 o -1 2 1 54.32 43.88 5.64 o 0 2 1 12.04 9.98 1.58 o 1 2 1 92.36 80.69 18.64 o 2 2 1 14.69 15.18 1.65 o 3 2 1 640.30 591.97 16.01 o 4 2 1 1293.46 1231.91 46.17 o 5 2 1 83.26 82.86 4.11 o 6 2 1 18.00 17.20 2.37 o 7 2 1 1.38 0.60 1.23 o 8 2 1 393.99 355.08 40.71 o 9 2 1 44.98 44.68 7.07 o 10 2 1 23.62 27.90 8.43 o 11 2 1 73.19 61.94 14.74 o 12 2 1 2.65 1.62 3.20 o 13 2 1 9.63 10.76 3.20 o 14 2 1 0.94 -1.85 2.94 o -12 3 1 8.04 2.14 3.00 o -11 3 1 14.38 13.71 6.37 o -10 3 1 0.82 -2.38 2.67 o -9 3 1 19.95 22.52 4.25 o -8 3 1 239.62 215.24 50.71 o -7 3 1 40.97 44.42 6.57 o -6 3 1 65.68 55.57 10.02 o -5 3 1 10.39 9.94 1.61 o -4 3 1 37.10 34.53 2.38 o -3 3 1 0.34 0.39 1.62 o -2 3 1 11.83 15.39 7.04 o -1 3 1 4.01 4.18 2.19 o 0 3 1 40.65 50.80 6.69 o 1 3 1 89.66 98.47 18.49 o 2 3 1 0.56 -1.43 1.79 o 3 3 1 0.81 0.71 1.97 o 4 3 1 0.43 -0.15 1.81 o 5 3 1 1.85 -0.53 1.96 o 6 3 1 305.46 248.16 41.50 o 7 3 1 41.21 42.16 7.96 o 8 3 1 10.42 11.93 3.16 o 9 3 1 0.90 -2.32 2.05 o 10 3 1 30.11 27.19 8.01 o 11 3 1 21.18 22.00 5.62 o 12 3 1 16.76 10.46 4.93 o -9 4 1 0.71 0.12 3.94 o -8 4 1 0.11 0.05 3.03 o -7 4 1 54.42 59.81 14.65 o -6 4 1 139.87 132.16 34.58 o -5 4 1 33.71 34.19 15.54 o -4 4 1 6.12 5.06 3.27 o -3 4 1 0.00 -1.07 2.99 o -2 4 1 37.98 42.11 6.33 o -1 4 1 76.22 108.00 21.00 o 0 4 1 0.99 -0.15 4.13 o 1 4 1 23.82 33.93 7.19 o 2 4 1 0.73 -5.66 4.45 o 3 4 1 3.76 -2.82 3.72 o 4 4 1 25.93 16.60 4.21 o 5 4 1 3.94 2.25 3.18 o 6 4 1 1.37 -3.03 2.45 o 7 4 1 1.86 1.85 2.76 o 8 4 1 2.79 -0.35 3.00 o -16 0 2 2.48 -0.56 4.71 o -15 0 2 48.53 57.19 7.71 o -14 0 2 179.33 218.96 13.98 o -13 0 2 83.88 84.56 7.44 o -12 0 2 35.38 37.60 3.49 o -11 0 2 2.40 1.16 1.66 o -10 0 2 71.38 85.95 4.21 o -9 0 2 116.67 156.41 6.31 o -8 0 2 36.90 39.73 2.52 o -7 0 2 4772.77 5864.67 182.75 o -6 0 2 101.37 119.88 4.62 o -5 0 2 2308.44 2529.03 79.05 o -4 0 2 103.42 103.43 3.88 o -3 0 2 1506.55 1549.19 38.55 o -2 0 2 6075.61 6161.41 179.77 o -1 0 2 1147.40 1175.03 29.43 o 0 0 2 2241.28 2252.49 56.54 o 1 0 2 85.08 89.52 5.84 o 2 0 2 670.14 703.30 22.43 o 3 0 2 3.06 1.33 0.60 o 4 0 2 2.01 2.09 0.73 o 5 0 2 254.91 283.74 11.64 o 6 0 2 320.03 329.11 17.80 o 7 0 2 31.73 31.12 2.26 o 8 0 2 8.82 5.96 1.54 o 9 0 2 149.18 155.24 6.63 o 10 0 2 4.46 5.11 1.83 o 11 0 2 166.43 178.07 7.90 o 12 0 2 686.35 734.74 25.58 o 13 0 2 11.61 16.99 4.07 o 14 0 2 2.49 6.78 3.36 o -16 1 2 25.63 24.97 6.73 o -15 1 2 18.93 20.89 5.75 o -14 1 2 20.70 23.01 4.27 o -13 1 2 43.70 45.55 6.00 o -12 1 2 2.38 1.40 1.53 o -11 1 2 35.50 34.88 2.53 o -10 1 2 156.32 162.55 8.83 o -9 1 2 194.60 214.13 12.28 o -8 1 2 70.33 62.11 2.94 o -7 1 2 21.65 19.61 1.09 o -6 1 2 3.29 1.59 0.55 o -5 1 2 608.67 633.26 12.81 o -4 1 2 1.20 2.11 0.64 o -3 1 2 45.92 52.47 1.95 o -2 1 2 819.50 777.85 19.07 o -1 1 2 339.04 386.48 10.22 o 0 1 2 9803.80 9473.26 235.08 o 1 1 2 178.64 173.34 5.23 o 2 1 2 2811.67 2914.07 76.74 o 3 1 2 0.18 -0.04 0.46 o 4 1 2 142.15 139.19 9.94 o 5 1 2 0.47 -0.52 0.57 o 6 1 2 3.94 4.45 0.88 o 7 1 2 43.17 45.08 2.25 o 8 1 2 30.25 26.73 1.75 o 9 1 2 12.15 12.97 1.59 o 10 1 2 658.36 635.85 63.50 o 11 1 2 3.22 5.46 1.95 o 12 1 2 14.55 13.13 2.31 o 13 1 2 2.91 1.34 2.28 o 14 1 2 7.64 5.95 2.89 o -15 2 2 8.38 9.84 3.39 o -14 2 2 2.24 2.32 2.68 o -13 2 2 8.82 11.45 3.23 o -12 2 2 12.11 12.15 2.99 o -11 2 2 45.88 40.90 4.16 o -10 2 2 102.24 102.06 12.15 o -9 2 2 35.44 38.61 2.70 o -8 2 2 131.33 124.11 7.50 o -7 2 2 46.11 48.45 3.17 o -6 2 2 0.79 0.87 0.85 o -5 2 2 65.47 55.05 2.38 o -4 2 2 4.17 3.46 1.01 o -3 2 2 11.23 10.19 1.77 o -2 2 2 115.63 110.45 4.83 o -1 2 2 119.74 94.13 21.63 o 0 2 2 51.65 46.55 2.28 o 1 2 2 365.96 341.60 16.70 o 2 2 2 2564.35 2606.23 65.65 o 3 2 2 1007.51 1008.05 26.33 o 4 2 2 521.54 521.50 25.65 o 5 2 2 78.63 76.82 6.37 o 6 2 2 60.40 53.70 6.00 o 7 2 2 60.07 57.71 8.82 o 8 2 2 593.33 521.41 76.18 o 9 2 2 181.54 166.33 21.02 o 10 2 2 2.78 2.90 2.27 o 11 2 2 23.38 28.61 10.17 o 12 2 2 0.40 -1.45 2.50 o 13 2 2 6.73 9.26 3.61 o -13 3 2 11.05 13.00 4.54 o -12 3 2 0.01 -2.90 2.64 o -11 3 2 1.34 -3.22 2.15 o -10 3 2 11.30 6.76 2.88 o -9 3 2 4.60 1.42 2.41 o -8 3 2 52.16 52.51 5.33 o -7 3 2 0.40 -1.84 1.89 o -6 3 2 34.12 35.35 2.30 o -5 3 2 29.95 34.62 3.57 o -4 3 2 0.03 -0.67 1.26 o -3 3 2 8.50 9.04 4.25 o -2 3 2 3.22 4.14 2.06 o -1 3 2 105.32 126.54 49.24 o 0 3 2 113.15 133.73 34.98 o 1 3 2 183.38 211.06 52.42 o 2 3 2 0.23 -2.28 1.85 o 3 3 2 3.48 1.59 2.03 o 4 3 2 55.06 46.58 4.23 o 5 3 2 207.89 174.82 28.86 o 6 3 2 18.92 28.24 4.14 o 7 3 2 83.79 71.04 17.63 o 8 3 2 7.53 5.52 2.67 o 9 3 2 62.34 61.76 8.93 o 10 3 2 20.20 14.67 5.71 o 11 3 2 18.61 18.01 4.00 o -9 4 2 39.20 34.13 20.49 o -8 4 2 45.50 36.26 15.18 o -7 4 2 2.73 5.24 3.26 o -6 4 2 133.74 126.13 32.55 o -5 4 2 9.62 15.66 4.74 o -4 4 2 11.34 9.28 3.68 o -3 4 2 17.34 12.65 4.45 o -2 4 2 34.65 39.08 11.88 o -1 4 2 1.26 -1.01 6.16 o 0 4 2 7.13 5.72 4.83 o 1 4 2 0.88 -3.02 4.51 o 2 4 2 1.15 -1.80 4.06 o 3 4 2 2.01 -4.76 3.86 o 4 4 2 0.15 -3.31 2.43 o 5 4 2 0.63 -3.05 2.64 o 6 4 2 8.21 5.74 3.20 o 7 4 2 27.57 18.01 3.97 o -16 1 3 7.10 9.91 5.45 o -15 1 3 11.22 19.57 3.95 o -14 1 3 0.33 -1.25 1.66 o -13 1 3 30.38 39.09 7.76 o -12 1 3 60.88 60.03 3.58 o -11 1 3 0.16 -0.20 1.18 o -10 1 3 76.00 82.22 3.57 o -9 1 3 23.43 22.38 1.88 o -8 1 3 0.16 0.19 0.57 o -7 1 3 366.40 427.10 9.00 o -6 1 3 68.55 69.32 2.02 o -5 1 3 2169.96 2343.13 65.69 o -4 1 3 88.77 75.85 3.10 o -3 1 3 124.45 100.58 2.71 o -2 1 3 310.86 318.14 7.31 o -1 1 3 142.72 151.93 4.45 o 0 1 3 5615.10 5861.64 281.11 o 1 1 3 1294.91 1279.18 63.60 o 2 1 3 39.34 36.53 1.95 o 3 1 3 992.04 1080.76 58.17 o 4 1 3 5.78 3.38 0.78 o 5 1 3 41.17 41.74 3.25 o 6 1 3 3.67 2.19 0.78 o 7 1 3 2.80 1.74 0.87 o 8 1 3 196.94 194.38 18.23 o 9 1 3 8.12 6.85 1.77 o 10 1 3 503.33 489.24 49.85 o 11 1 3 22.72 22.12 3.38 o 12 1 3 4.98 3.14 1.97 o 13 1 3 60.59 63.92 5.65 o 14 1 3 23.62 22.81 6.16 o -15 2 3 3.56 -0.88 2.77 o -14 2 3 0.01 -3.36 2.24 o -13 2 3 0.04 0.40 2.44 o -12 2 3 22.77 20.15 4.39 o -11 2 3 83.05 86.05 8.11 o -10 2 3 24.37 25.43 2.41 o -9 2 3 0.01 -1.13 0.95 o -8 2 3 6.37 7.87 1.24 o -7 2 3 94.25 89.22 3.51 o -6 2 3 108.51 95.13 3.80 o -5 2 3 157.06 157.68 4.95 o -4 2 3 0.66 -0.45 1.19 o -3 2 3 105.32 96.35 3.52 o -2 2 3 224.03 233.61 8.51 o -1 2 3 23.54 21.54 1.84 o 0 2 3 248.47 209.12 7.72 o 1 2 3 193.90 221.54 6.82 o 2 2 3 1938.18 1891.55 48.23 o 3 2 3 36.77 38.28 3.37 o 4 2 3 128.89 117.52 11.50 o 5 2 3 60.39 50.24 4.86 o 6 2 3 73.54 64.50 7.58 o 7 2 3 3.36 3.15 1.72 o 8 2 3 147.92 137.24 17.29 o 9 2 3 13.71 11.02 2.57 o 10 2 3 15.96 18.70 4.18 o 11 2 3 6.80 4.42 2.79 o 12 2 3 0.03 -0.08 2.61 o 13 2 3 0.41 -4.02 2.79 o -13 3 3 16.33 10.35 6.85 o -12 3 3 0.97 -3.13 2.54 o -11 3 3 4.64 2.01 2.91 o -10 3 3 4.08 0.74 2.25 o -9 3 3 1.07 -2.42 2.00 o -8 3 3 83.01 75.65 12.07 o -7 3 3 85.58 84.12 9.18 o -6 3 3 0.29 -1.72 1.15 o -5 3 3 13.38 11.95 2.11 o -4 3 3 8.35 8.32 1.99 o -3 3 3 3.91 4.46 4.55 o -2 3 3 11.30 11.50 4.17 o -1 3 3 156.82 176.30 38.24 o 0 3 3 88.01 86.14 36.03 o 1 3 3 0.59 -0.44 2.33 o 2 3 3 27.58 23.22 3.36 o 3 3 3 165.63 147.61 7.33 o 4 3 3 405.97 369.93 32.86 o 5 3 3 148.55 149.49 25.79 o 6 3 3 50.23 43.50 6.20 o 7 3 3 0.33 -2.49 2.68 o 8 3 3 38.62 34.46 10.50 o 9 3 3 2.25 0.56 2.50 o 10 3 3 13.68 15.05 6.36 o 11 3 3 14.64 11.01 9.04 o -9 4 3 22.07 15.20 9.29 o -8 4 3 9.58 10.68 3.86 o -7 4 3 26.95 30.13 16.72 o -6 4 3 18.48 20.30 8.85 o -5 4 3 1.63 0.04 3.05 o -4 4 3 3.54 -1.11 2.19 o -3 4 3 5.70 -0.69 5.29 o -2 4 3 17.25 23.28 5.29 o -1 4 3 3.94 4.24 4.51 o 0 4 3 9.71 28.11 28.66 o 1 4 3 0.90 -3.24 4.23 o 2 4 3 1.60 -1.82 3.94 o 3 4 3 10.85 23.84 6.48 o 4 4 3 0.21 -3.71 2.76 o 5 4 3 41.75 35.00 4.91 o 6 4 3 59.45 51.98 14.33 o 7 4 3 14.57 10.86 3.52 o -17 0 4 41.24 55.38 8.94 o -16 0 4 29.49 39.44 7.03 o -15 0 4 69.10 60.49 6.72 o -14 0 4 44.77 55.41 7.27 o -13 0 4 0.63 1.22 2.91 o -12 0 4 41.69 43.49 5.64 o -11 0 4 23.10 25.33 2.46 o -10 0 4 21.22 20.45 2.02 o -9 0 4 1229.82 1454.18 46.47 o -8 0 4 1800.63 1963.23 61.98 o -7 0 4 154.66 144.33 5.44 o -6 0 4 55.37 54.94 3.93 o -5 0 4 117.52 119.53 4.26 o -4 0 4 3802.42 3745.53 108.93 o -3 0 4 4263.51 4356.94 108.32 o -2 0 4 23.80 28.44 1.73 o -1 0 4 906.28 901.48 22.78 o 0 0 4 5712.04 5475.79 136.15 o 1 0 4 503.27 537.01 26.44 o 2 0 4 1235.35 1307.84 55.66 o 3 0 4 50.93 43.81 2.25 o 4 0 4 0.71 1.58 1.72 o 5 0 4 321.87 362.54 12.52 o 6 0 4 249.82 255.36 9.40 o 7 0 4 20.61 20.38 2.23 o 8 0 4 86.35 78.89 4.18 o 9 0 4 1.16 0.13 1.56 o 10 0 4 1079.06 1181.70 38.95 o 11 0 4 55.70 72.34 6.83 o 12 0 4 437.36 434.64 24.19 o 13 0 4 9.37 7.56 3.72 o 14 0 4 0.50 0.54 3.36 o -16 1 4 2.73 2.17 3.82 o -15 1 4 0.57 -2.70 2.24 o -14 1 4 3.29 1.22 2.31 o -13 1 4 2.88 1.47 1.62 o -12 1 4 63.59 60.77 4.59 o -11 1 4 15.09 17.29 2.67 o -10 1 4 2.88 2.20 1.16 o -9 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