#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:12:20 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180981 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/61/2206141.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_2206141_Fobs loop_ _publ_author_name 'Ng, Seik Weng' _publ_section_title ; 2,3-Dihydroxybenzaldehyde ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2301 _journal_page_last o2302 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.423 _cell_angle_gamma 90.000 _cell_length_a 12.4089 _cell_length_b 3.7680 _cell_length_c 13.3495 _exptl_crystal_F_000 288.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file bt6686Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 88.60 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -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 0 500.95 484.24 3.94 o 4 0 0 508.51 463.41 3.90 o 6 0 0 2936.44 3466.63 38.16 o 8 0 0 25.06 34.00 0.66 o 10 0 0 35.94 45.13 0.76 o 12 0 0 125.48 106.28 1.50 o 14 0 0 6.16 8.37 0.80 o 1 1 0 5711.57 5870.61 43.18 o 2 1 0 1952.56 2041.57 15.72 o 3 1 0 102.97 96.37 0.86 o 4 1 0 125.79 136.07 0.88 o 5 1 0 13.91 19.58 0.27 o 6 1 0 52.78 56.93 0.47 o 7 1 0 388.10 424.93 2.80 o 8 1 0 258.59 253.56 1.82 o 9 1 0 25.95 27.63 0.49 o 10 1 0 12.22 15.28 0.41 o 11 1 0 174.86 157.97 1.30 o 12 1 0 71.62 59.99 0.88 o 13 1 0 0.71 0.52 0.36 o 14 1 0 0.07 0.36 0.41 o 15 1 0 1.77 1.76 0.43 o 0 2 0 50.51 36.38 0.56 o 1 2 0 0.30 0.13 0.09 o 2 2 0 18.53 18.19 0.22 o 3 2 0 15.69 17.86 0.32 o 4 2 0 21.43 19.62 0.51 o 5 2 0 7.21 7.09 0.29 o 6 2 0 0.37 1.06 0.17 o 7 2 0 31.13 30.71 0.42 o 8 2 0 0.68 0.89 0.22 o 9 2 0 18.77 20.13 0.48 o 10 2 0 37.01 35.82 0.59 o 11 2 0 41.99 42.24 0.92 o 12 2 0 3.26 3.25 0.38 o 13 2 0 1.21 2.00 0.38 o 14 2 0 0.17 0.13 0.41 o 1 3 0 52.94 57.03 0.90 o 2 3 0 7.00 7.21 0.20 o 3 3 0 12.96 12.12 0.31 o 4 3 0 3.17 4.27 0.25 o 5 3 0 31.75 30.18 0.43 o 6 3 0 103.80 106.78 0.86 o 7 3 0 0.09 0.18 0.30 o 8 3 0 3.97 4.54 0.36 o 9 3 0 0.17 0.14 0.21 o 10 3 0 0.81 0.78 0.33 o 11 3 0 60.65 61.87 0.76 o 12 3 0 26.17 28.13 0.59 o 0 4 0 122.16 116.60 1.40 o 1 4 0 4.64 5.73 0.25 o 2 4 0 5.57 6.11 0.29 o 3 4 0 1.44 1.47 0.25 o 4 4 0 4.68 6.16 0.38 o 5 4 0 101.85 99.89 1.00 o 6 4 0 0.24 0.42 0.29 o 7 4 0 60.83 56.19 1.22 o 8 4 0 5.01 4.28 0.46 o -15 0 1 0.45 1.73 0.73 o -13 0 1 201.36 163.62 2.93 o -11 0 1 70.20 57.93 0.94 o -9 0 1 8.30 9.68 0.47 o -7 0 1 101.07 105.03 1.10 o -5 0 1 34.56 36.93 0.53 o -3 0 1 606.87 586.75 4.95 o 3 0 1 371.82 336.55 2.80 o 5 0 1 1098.41 1159.80 10.84 o 7 0 1 64.75 77.51 1.15 o 9 0 1 381.94 380.96 3.65 o 11 0 1 362.19 308.13 3.40 o 13 0 1 5.32 3.20 0.65 o 15 0 1 11.95 9.93 0.93 o -15 1 1 4.43 3.61 0.57 o -14 1 1 20.94 16.77 0.54 o -13 1 1 83.18 78.53 1.09 o -12 1 1 33.78 30.82 0.79 o -11 1 1 6.76 6.67 0.35 o -10 1 1 2.75 3.40 0.28 o -9 1 1 96.55 87.09 0.80 o -8 1 1 178.03 179.47 1.35 o -7 1 1 356.11 363.75 2.39 o -6 1 1 141.35 149.52 1.05 o -5 1 1 29.26 31.25 0.33 o -4 1 1 37.25 35.68 0.40 o -3 1 1 894.36 899.45 5.20 o -2 1 1 1207.46 1283.53 6.87 o -1 1 1 2447.55 2518.96 16.13 o 0 1 1 107.88 112.48 1.44 o 1 1 1 41.96 39.68 0.27 o 2 1 1 109.52 111.62 0.96 o 3 1 1 24.71 28.15 0.25 o 4 1 1 66.17 68.27 0.47 o 5 1 1 3.40 2.94 0.15 o 6 1 1 317.82 323.56 2.05 o 7 1 1 97.86 92.96 0.83 o 8 1 1 26.06 25.96 0.45 o 9 1 1 41.56 40.70 0.57 o 10 1 1 73.66 59.36 0.75 o 11 1 1 5.53 3.53 0.38 o 12 1 1 60.44 51.25 0.74 o 13 1 1 22.72 20.95 0.53 o 14 1 1 3.87 5.91 0.61 o 15 1 1 18.85 22.65 0.75 o -14 2 1 2.35 3.31 0.44 o -13 2 1 29.86 32.77 0.83 o -12 2 1 39.61 38.72 0.67 o -11 2 1 20.02 20.71 0.57 o -10 2 1 16.84 17.16 0.58 o -9 2 1 18.10 17.20 0.48 o -8 2 1 318.48 315.07 2.12 o -7 2 1 12.85 11.96 0.28 o -6 2 1 3.39 3.95 0.18 o -5 2 1 67.51 67.52 0.52 o -4 2 1 20.75 21.65 0.40 o -3 2 1 6.71 7.14 0.22 o -2 2 1 181.79 191.91 1.03 o -1 2 1 290.62 289.02 3.82 o 0 2 1 32.37 38.60 0.38 o 1 2 1 30.48 32.39 0.47 o 2 2 1 594.49 607.34 3.49 o 3 2 1 13.06 11.92 0.29 o 4 2 1 192.82 179.28 1.25 o 5 2 1 135.68 133.09 0.88 o 6 2 1 0.74 0.86 0.16 o 7 2 1 54.59 56.95 0.58 o 8 2 1 76.66 76.19 0.74 o 9 2 1 9.52 9.16 0.56 o 10 2 1 0.44 0.39 0.25 o 11 2 1 0.91 0.99 0.42 o 12 2 1 2.02 1.49 0.40 o 13 2 1 1.67 2.08 0.51 o -12 3 1 10.17 11.30 0.45 o -11 3 1 4.76 6.04 0.74 o -10 3 1 3.42 3.40 0.47 o -9 3 1 17.50 17.50 0.44 o -8 3 1 60.36 59.87 0.68 o -7 3 1 136.75 137.93 1.17 o -6 3 1 192.87 193.38 1.68 o -5 3 1 2.64 2.89 0.22 o -4 3 1 22.72 23.63 0.34 o -3 3 1 6.30 7.05 0.30 o -2 3 1 17.40 16.54 0.34 o -1 3 1 55.30 58.54 0.49 o 0 3 1 10.56 10.80 0.21 o 1 3 1 30.02 30.61 0.33 o 2 3 1 12.99 13.19 0.25 o 3 3 1 7.90 7.34 0.20 o 4 3 1 5.44 4.97 0.43 o 5 3 1 8.08 8.92 0.26 o 6 3 1 21.64 21.62 0.55 o 7 3 1 5.14 6.53 0.32 o 8 3 1 5.82 6.15 0.33 o 9 3 1 0.01 0.38 0.21 o 10 3 1 32.84 34.53 0.58 o 11 3 1 16.76 18.71 0.45 o 12 3 1 9.08 8.31 0.53 o -9 4 1 0.16 0.22 0.36 o -8 4 1 10.15 9.61 0.41 o -7 4 1 32.72 32.60 0.66 o -6 4 1 37.44 37.47 0.57 o -5 4 1 22.11 20.61 0.41 o -4 4 1 17.76 18.97 0.37 o -3 4 1 2.66 2.00 0.27 o -2 4 1 0.91 0.76 0.19 o -1 4 1 1.27 0.87 0.22 o 0 4 1 4.06 3.49 0.23 o 1 4 1 2.47 2.30 0.25 o 2 4 1 26.62 26.87 0.54 o 3 4 1 3.05 2.65 0.28 o 4 4 1 9.90 9.26 0.40 o 5 4 1 13.64 13.93 0.37 o 6 4 1 48.51 45.02 1.09 o 7 4 1 3.75 3.71 0.40 o 8 4 1 1.93 1.79 0.38 o -14 0 2 64.91 57.13 1.64 o -12 0 2 99.19 87.87 1.64 o -10 0 2 344.76 325.78 12.68 o -8 0 2 347.08 376.58 3.47 o -6 0 2 250.38 234.48 2.06 o -4 0 2 2528.04 2655.41 27.49 o -2 0 2 4205.72 4289.81 47.09 o 0 0 2 2565.63 2607.63 26.03 o 2 0 2 417.78 454.11 3.72 o 4 0 2 14.24 10.02 0.39 o 6 0 2 447.10 507.86 4.54 o 8 0 2 111.73 98.48 1.20 o 10 0 2 23.27 22.92 0.60 o 12 0 2 2.36 3.35 0.48 o 14 0 2 11.52 14.35 0.89 o -15 1 2 12.66 14.80 0.70 o -14 1 2 23.62 25.04 0.67 o -13 1 2 45.10 42.40 0.75 o -12 1 2 5.98 6.71 0.43 o -11 1 2 44.43 43.43 0.63 o -10 1 2 15.84 14.97 0.54 o -9 1 2 93.42 92.72 1.02 o -8 1 2 88.41 93.60 0.79 o -7 1 2 64.27 78.23 0.69 o -6 1 2 198.15 197.79 1.30 o -5 1 2 40.78 37.58 0.47 o -4 1 2 373.41 350.45 2.11 o -3 1 2 677.98 720.17 4.04 o -2 1 2 7849.97 7983.96 56.98 o -1 1 2 4280.64 4587.44 50.00 o 0 1 2 1940.42 2076.57 12.91 o 1 1 2 80.96 70.82 0.45 o 2 1 2 6.05 4.74 0.18 o 3 1 2 173.08 181.80 1.08 o 4 1 2 371.46 390.14 3.37 o 5 1 2 516.80 606.40 3.83 o 6 1 2 472.40 506.05 3.28 o 7 1 2 19.39 17.14 0.34 o 8 1 2 52.94 58.06 0.55 o 9 1 2 0.71 0.11 0.20 o 10 1 2 236.26 213.02 1.74 o 11 1 2 3.69 5.36 0.52 o 12 1 2 23.88 27.43 0.73 o 13 1 2 11.97 10.71 0.85 o 14 1 2 0.02 0.01 0.30 o -14 2 2 5.84 6.26 0.60 o -13 2 2 12.47 13.53 0.95 o -12 2 2 3.97 3.42 0.46 o -11 2 2 14.26 14.27 0.48 o -10 2 2 28.89 30.98 0.61 o -9 2 2 27.40 26.96 0.48 o -8 2 2 4.49 4.23 0.33 o -7 2 2 48.57 48.77 0.48 o -6 2 2 2.19 3.14 0.23 o -5 2 2 13.03 14.68 0.27 o -4 2 2 190.09 190.79 1.14 o -3 2 2 474.26 490.31 5.11 o -2 2 2 797.11 823.25 4.94 o -1 2 2 1783.79 2019.35 12.42 o 0 2 2 8.16 8.08 0.22 o 1 2 2 278.37 269.95 1.98 o 2 2 2 88.07 94.78 0.51 o 3 2 2 66.23 59.64 0.90 o 4 2 2 1160.81 1277.15 15.03 o 5 2 2 17.95 20.74 0.25 o 6 2 2 0.18 0.15 0.13 o 7 2 2 47.03 47.88 0.52 o 8 2 2 31.15 34.72 0.44 o 9 2 2 262.44 243.93 4.58 o 10 2 2 30.21 37.30 0.85 o 11 2 2 245.52 227.22 1.83 o 12 2 2 2.83 2.68 0.43 o 13 2 2 16.00 16.73 0.52 o -12 3 2 5.23 6.80 0.61 o -11 3 2 16.27 17.39 0.51 o -10 3 2 0.00 0.08 0.25 o -9 3 2 3.73 3.85 0.36 o -8 3 2 54.16 52.60 0.79 o -7 3 2 83.92 87.05 0.91 o -6 3 2 11.80 13.95 0.39 o -5 3 2 15.80 15.76 0.32 o -4 3 2 50.57 48.85 0.45 o -3 3 2 9.73 8.72 0.20 o -2 3 2 115.69 124.27 1.54 o 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46.57 46.85 0.90 o -11 2 3 1.61 1.74 0.29 o -10 2 3 160.48 158.13 1.22 o -9 2 3 90.67 81.75 1.01 o -8 2 3 757.58 742.46 4.84 o -7 2 3 85.48 81.24 0.75 o -6 2 3 39.80 39.02 0.41 o -5 2 3 42.83 41.31 0.42 o -4 2 3 213.42 238.88 1.39 o -3 2 3 22.17 18.15 0.32 o -2 2 3 829.75 868.54 5.14 o -1 2 3 0.18 0.14 0.10 o 0 2 3 6.02 6.44 0.18 o 1 2 3 16.76 14.73 0.24 o 2 2 3 13.08 13.58 0.15 o 3 2 3 0.30 0.49 0.13 o 4 2 3 3.18 3.13 0.12 o 5 2 3 13.97 12.99 0.22 o 6 2 3 2.86 2.22 0.37 o 7 2 3 3.55 3.88 0.22 o 8 2 3 7.48 6.88 0.42 o 9 2 3 1.14 1.78 0.26 o 10 2 3 164.95 154.71 1.37 o 11 2 3 0.69 0.32 0.28 o 12 2 3 0.14 0.06 0.31 o 13 2 3 2.74 2.06 0.37 o -12 3 3 7.99 9.22 0.50 o -11 3 3 1.25 1.67 0.35 o -10 3 3 10.47 10.16 0.40 o -9 3 3 140.05 137.79 1.15 o -8 3 3 17.47 17.35 0.49 o -7 3 3 95.15 92.05 0.93 o -6 3 3 48.79 49.94 0.74 o -5 3 3 5.47 6.02 0.31 o -4 3 3 64.72 64.64 0.71 o -3 3 3 292.19 287.30 1.82 o -2 3 3 63.78 61.32 0.51 o -1 3 3 0.53 0.29 0.13 o 0 3 3 154.42 154.53 1.64 o 1 3 3 26.91 26.87 0.66 o 2 3 3 10.62 12.92 0.74 o 3 3 3 13.72 13.25 0.20 o 4 3 3 0.06 -0.01 0.13 o 5 3 3 1.46 1.92 0.21 o 6 3 3 29.83 30.53 0.62 o 7 3 3 0.99 0.85 0.22 o 8 3 3 2.62 2.71 0.22 o 9 3 3 23.86 23.88 0.48 o 10 3 3 33.86 33.21 0.80 o 11 3 3 30.15 25.30 1.04 o -9 4 3 1.80 1.14 0.34 o -8 4 3 0.50 0.51 0.44 o -7 4 3 3.29 2.40 0.36 o -6 4 3 4.24 4.60 0.33 o -5 4 3 11.83 11.55 0.34 o -4 4 3 8.97 7.54 0.36 o -3 4 3 8.56 8.08 0.31 o -2 4 3 0.15 0.09 0.24 o -1 4 3 0.14 0.14 0.16 o 0 4 3 0.18 0.52 0.19 o 1 4 3 7.40 6.80 0.31 o 2 4 3 1.70 1.46 0.52 o 3 4 3 0.40 -0.09 0.52 o 4 4 3 8.54 9.09 0.80 o 5 4 3 0.25 -0.06 0.58 o 6 4 3 7.97 7.98 0.99 o 7 4 3 1.34 0.48 1.35 o -16 0 4 54.12 63.29 1.63 o -14 0 4 1.24 1.93 0.57 o -12 0 4 4.43 5.12 1.20 o -10 0 4 204.69 198.47 2.11 o -8 0 4 63.90 56.73 1.47 o -6 0 4 231.18 227.69 2.14 o -4 0 4 45.16 42.86 0.59 o -2 0 4 1445.05 1454.58 11.14 o 0 0 4 724.28 729.72 5.12 o 2 0 4 684.65 828.63 7.34 o 4 0 4 352.50 332.32 3.57 o 6 0 4 38.42 29.30 0.55 o 8 0 4 805.67 751.35 7.56 o 10 0 4 0.75 0.51 0.42 o 12 0 4 84.32 85.20 1.46 o 14 0 4 0.86 2.27 0.59 o -15 1 4 0.96 0.64 0.45 o -14 1 4 74.81 75.26 1.12 o -13 1 4 14.88 15.45 0.56 o -12 1 4 27.82 29.83 0.60 o -11 1 4 0.27 0.29 0.34 o -10 1 4 36.31 38.81 0.70 o -9 1 4 0.27 0.30 0.25 o -8 1 4 68.95 71.16 0.68 o -7 1 4 0.46 -0.05 0.17 o -6 1 4 59.26 57.79 0.48 o -5 1 4 63.20 61.04 0.50 o -4 1 4 30.70 35.87 0.34 o -3 1 4 34.55 29.27 0.52 o -2 1 4 330.24 376.33 2.03 o -1 1 4 1.23 1.24 0.10 o 0 1 4 192.29 197.08 1.53 o 1 1 4 26.24 31.12 0.52 o 2 1 4 2143.56 2364.72 15.26 o 3 1 4 670.41 742.08 6.12 o 4 1 4 0.19 0.35 0.11 o 5 1 4 2.18 4.24 0.18 o 6 1 4 0.13 0.20 0.13 o 7 1 4 41.73 39.51 0.54 o 8 1 4 655.32 643.71 4.51 o 9 1 4 513.82 502.49 3.54 o 10 1 4 98.29 94.42 0.88 o 11 1 4 5.25 5.32 0.39 o 12 1 4 34.67 35.59 0.65 o 13 1 4 1.76 2.13 0.38 o -14 2 4 0.05 0.26 0.39 o -13 2 4 5.66 5.51 0.40 o -12 2 4 0.21 0.23 0.30 o -11 2 4 5.88 6.39 0.40 o -10 2 4 2.62 2.39 0.31 o -9 2 4 216.78 211.95 1.51 o -8 2 4 22.62 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