#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/43/2014340.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_2014340_Fobs loop_ _publ_author_name 'Marciniak, Bernard' 'Rozycka-Sokolowska, Ewa' 'Pavlyuk, Volodymyr' _publ_section_title ; Naphthalene-1,3-diol ; _journal_coeditor_code GD1424 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o68 _journal_page_last o70 _journal_volume 62 _journal_year 2006 _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 119.957 _cell_angle_gamma 90.000 _cell_length_a 9.0606 _cell_length_b 7.2027 _cell_length_c 13.3085 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.8300 _[local]_cod_data_source_file gd1424Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 13DIHMO1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 95.98 _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 1972.64 1807.97 23.27 o 3 0 0 3112.47 3031.94 77.77 o 4 0 0 76.89 94.03 1.71 o 5 0 0 3.19 3.33 0.78 o 6 0 0 3.03 2.87 0.90 o 7 0 0 2.23 2.14 1.10 o 8 0 0 8.34 7.96 2.66 o 9 0 0 9.71 11.01 1.75 o 2 1 0 979.95 924.69 5.04 o 3 1 0 1052.55 1056.84 4.19 o 4 1 0 585.56 646.19 7.68 o 5 1 0 0.69 2.02 0.60 o 6 1 0 0.03 1.14 0.60 o 7 1 0 136.61 123.58 1.82 o 8 1 0 16.74 13.25 1.04 o 9 1 0 7.09 6.16 1.30 o 0 2 0 1182.12 1168.77 33.63 o 1 2 0 12.29 13.04 0.48 o 2 2 0 12.69 16.19 0.53 o 3 2 0 34.06 34.08 0.68 o 4 2 0 115.76 114.49 1.11 o 5 2 0 14.80 15.08 0.96 o 6 2 0 0.20 1.47 0.48 o 7 2 0 29.19 22.02 1.19 o 8 2 0 44.75 37.97 1.30 o 9 2 0 1.78 2.11 1.27 o 1 3 0 3.88 6.46 0.70 o 2 3 0 3.16 2.87 0.38 o 3 3 0 0.89 1.70 0.39 o 4 3 0 8.25 8.48 0.76 o 5 3 0 23.73 23.21 2.00 o 6 3 0 11.43 11.61 0.81 o 7 3 0 7.82 8.28 1.11 o 8 3 0 3.12 3.00 1.29 o 0 4 0 53.95 52.08 2.56 o 1 4 0 97.88 101.36 2.18 o 2 4 0 0.48 0.85 0.23 o 3 4 0 0.50 1.15 0.32 o 4 4 0 5.42 5.34 0.58 o 5 4 0 0.01 0.69 0.43 o 6 4 0 128.43 125.40 2.10 o 7 4 0 44.07 45.12 1.60 o 8 4 0 5.19 6.04 1.79 o 1 5 0 10.51 10.79 1.10 o 2 5 0 48.06 49.20 1.38 o 3 5 0 120.05 119.62 2.71 o 4 5 0 60.66 57.47 0.99 o 5 5 0 1.26 1.02 0.59 o 6 5 0 193.69 212.22 3.33 o 7 5 0 2.57 1.63 0.89 o 0 6 0 1.52 0.97 0.69 o 1 6 0 72.42 74.41 1.80 o 2 6 0 5.97 7.44 1.83 o 3 6 0 57.05 57.98 1.57 o 4 6 0 19.71 20.15 1.22 o 5 6 0 0.00 1.14 1.41 o 6 6 0 2.31 1.45 1.57 o 1 7 0 10.80 10.78 1.14 o 2 7 0 71.76 68.26 1.64 o 3 7 0 3.10 3.70 0.90 o 4 7 0 7.02 4.87 1.66 o 5 7 0 67.26 67.50 3.63 o 0 8 0 0.03 1.89 1.20 o 1 8 0 0.05 1.51 0.74 o 2 8 0 9.27 7.55 1.26 o 3 8 0 0.29 2.35 2.22 o -9 1 1 0.82 1.81 0.75 o -8 1 1 22.06 18.48 1.17 o -7 1 1 2.04 1.83 0.58 o -6 1 1 81.69 87.85 1.62 o -5 1 1 0.51 1.92 0.53 o -4 1 1 1248.28 1251.77 8.34 o -3 1 1 267.83 249.68 1.34 o -2 1 1 596.70 539.25 2.91 o 1 1 1 49.30 44.36 1.19 o 2 1 1 234.27 217.53 1.33 o 3 1 1 30.64 32.89 1.47 o 4 1 1 0.08 1.87 0.51 o 5 1 1 34.67 34.32 1.05 o 6 1 1 32.62 29.28 1.25 o 7 1 1 0.02 1.51 0.54 o 8 1 1 3.73 3.55 0.91 o 9 1 1 0.00 1.19 1.24 o -9 2 1 0.60 1.28 0.73 o -8 2 1 15.84 14.15 1.20 o -7 2 1 105.09 103.68 2.67 o -6 2 1 1.87 2.00 0.60 o -5 2 1 29.04 29.86 0.95 o -4 2 1 108.40 103.02 1.54 o -3 2 1 142.62 145.99 1.31 o -2 2 1 728.40 679.96 4.40 o -1 2 1 4494.55 4685.58 29.89 o 0 2 1 3897.54 3981.96 43.63 o 1 2 1 658.45 594.70 5.80 o 2 2 1 35.17 35.64 0.72 o 3 2 1 158.67 160.30 3.06 o 4 2 1 127.43 133.73 1.31 o 5 2 1 3.68 3.12 0.41 o 6 2 1 1.26 2.06 0.55 o 7 2 1 3.55 1.69 0.69 o 8 2 1 19.63 13.12 1.73 o -9 3 1 10.37 12.85 1.42 o -8 3 1 43.93 43.20 1.34 o -7 3 1 39.06 41.61 1.27 o -6 3 1 294.88 299.80 2.27 o -5 3 1 0.34 1.52 0.43 o -4 3 1 265.49 280.13 4.56 o -3 3 1 224.17 232.74 3.92 o -2 3 1 38.99 36.92 1.00 o -1 3 1 150.80 155.45 1.43 o 0 3 1 49.44 52.59 1.84 o 1 3 1 21.85 20.65 0.51 o 2 3 1 360.96 342.17 4.25 o 3 3 1 6.35 5.57 0.54 o 4 3 1 120.53 114.69 1.38 o 5 3 1 58.40 56.05 2.21 o 6 3 1 0.04 1.79 0.55 o 7 3 1 4.87 5.39 1.48 o 8 3 1 0.29 0.96 0.85 o -8 4 1 46.50 45.83 2.11 o -7 4 1 26.86 27.76 1.44 o -6 4 1 0.22 1.65 0.67 o -5 4 1 0.43 1.99 0.58 o -4 4 1 59.47 58.67 1.17 o -3 4 1 70.04 73.03 0.91 o -2 4 1 70.03 71.73 1.37 o -1 4 1 13.44 16.15 0.88 o 0 4 1 264.32 258.07 2.36 o 1 4 1 260.16 250.75 4.88 o 2 4 1 13.33 11.96 0.51 o 3 4 1 27.60 23.53 0.73 o 4 4 1 2.93 5.28 0.58 o 5 4 1 1.37 3.16 1.20 o 6 4 1 47.93 48.25 1.37 o 7 4 1 22.63 21.45 1.34 o 8 4 1 2.34 2.78 1.54 o -8 5 1 1.62 1.50 0.90 o -7 5 1 21.65 19.95 1.31 o -6 5 1 106.96 104.38 1.92 o -5 5 1 2.21 2.21 0.60 o -4 5 1 13.60 13.68 1.46 o -3 5 1 1.03 1.78 0.88 o -2 5 1 16.84 17.85 1.82 o -1 5 1 2.15 3.49 0.95 o 0 5 1 23.92 24.81 1.20 o 1 5 1 32.50 41.88 1.58 o 2 5 1 162.04 163.96 5.32 o 3 5 1 1.73 1.69 0.59 o 4 5 1 12.46 12.86 0.68 o 5 5 1 274.60 285.88 4.49 o 6 5 1 90.07 88.75 1.93 o 7 5 1 7.33 5.12 1.10 o -7 6 1 0.65 3.05 1.55 o -6 6 1 70.54 65.13 3.29 o -5 6 1 31.30 32.93 1.78 o -4 6 1 0.94 1.63 0.96 o -3 6 1 69.50 71.66 1.74 o -2 6 1 169.06 171.88 2.44 o -1 6 1 85.33 83.91 1.60 o 0 6 1 9.48 11.64 1.19 o 1 6 1 94.52 101.30 1.84 o 2 6 1 33.60 30.96 1.64 o 3 6 1 6.91 5.74 1.19 o 4 6 1 1.24 1.47 1.73 o 5 6 1 19.92 19.99 2.64 o 6 6 1 62.05 62.05 3.44 o -5 7 1 33.08 36.41 2.77 o -4 7 1 0.56 1.69 1.07 o -3 7 1 1.25 2.50 1.12 o -2 7 1 0.12 1.77 0.94 o -1 7 1 6.14 8.72 1.27 o 0 7 1 1.80 2.27 0.67 o 1 7 1 31.52 30.41 2.14 o 2 7 1 38.28 36.44 1.85 o 3 7 1 0.08 1.60 1.09 o 4 7 1 13.28 12.93 2.94 o 5 7 1 147.41 159.16 5.03 o -3 8 1 0.91 3.17 1.62 o -2 8 1 29.38 28.83 1.80 o -1 8 1 1.12 2.41 1.14 o 0 8 1 3.74 4.65 1.35 o 1 8 1 1.97 2.25 1.17 o 2 8 1 15.23 15.48 1.82 o 3 8 1 2.44 2.28 1.80 o -10 0 2 9.87 9.87 1.74 o -9 0 2 2.64 1.74 1.09 o -8 0 2 25.52 24.95 1.58 o -7 0 2 0.22 1.92 0.84 o -6 0 2 7.86 7.54 1.22 o -5 0 2 53.79 68.29 1.60 o -4 0 2 283.57 269.60 2.22 o -3 0 2 218.64 207.77 2.47 o -2 0 2 165.31 154.94 2.99 o 1 0 2 8.51 7.83 1.19 o 2 0 2 0.88 2.20 0.52 o 3 0 2 1176.80 1188.19 24.88 o 4 0 2 102.51 110.20 5.06 o 5 0 2 33.56 35.10 1.83 o 6 0 2 4.91 7.94 1.97 o 7 0 2 297.45 267.25 11.25 o 8 0 2 3.38 2.27 1.70 o -10 1 2 2.57 2.63 1.51 o -9 1 2 1.00 1.53 0.64 o -8 1 2 18.07 18.44 1.09 o -7 1 2 106.67 105.28 1.75 o -6 1 2 17.62 17.22 0.97 o -5 1 2 15.74 14.20 0.67 o -4 1 2 0.28 1.78 0.42 o -3 1 2 25.64 24.40 0.56 o -2 1 2 7.57 9.55 0.60 o 1 1 2 259.37 234.47 4.44 o 2 1 2 2.51 5.12 0.45 o 3 1 2 1589.82 1594.64 12.97 o 4 1 2 15.56 18.71 0.72 o 5 1 2 4.83 2.49 0.73 o 6 1 2 25.52 22.69 1.31 o 7 1 2 19.81 18.03 0.99 o 8 1 2 13.84 9.08 1.30 o -9 2 2 9.37 9.60 1.77 o -8 2 2 3.45 2.58 1.02 o -7 2 2 108.13 109.28 3.19 o -6 2 2 0.23 2.30 0.58 o -5 2 2 20.97 23.18 1.06 o -4 2 2 391.44 398.82 3.97 o -3 2 2 4.39 8.29 0.52 o -2 2 2 342.17 293.69 2.21 o -1 2 2 9212.11 9668.34 140.19 o 0 2 2 5402.28 5470.05 30.66 o 1 2 2 406.60 369.28 2.00 o 2 2 2 181.52 177.37 2.17 o 3 2 2 79.42 79.01 1.09 o 4 2 2 14.77 17.95 0.96 o 5 2 2 7.07 7.38 0.57 o 6 2 2 0.93 2.02 0.73 o 7 2 2 14.56 11.21 1.44 o 8 2 2 0.83 2.20 1.01 o -9 3 2 2.08 1.74 1.04 o -8 3 2 17.90 15.87 1.36 o -7 3 2 358.70 375.65 7.07 o -6 3 2 271.09 275.13 2.87 o -5 3 2 295.15 318.40 3.50 o -4 3 2 135.95 134.02 1.39 o -3 3 2 438.39 442.64 12.09 o -2 3 2 13.77 14.61 1.06 o -1 3 2 495.26 486.75 4.86 o 0 3 2 0.58 1.46 0.79 o 1 3 2 0.48 1.77 0.44 o 2 3 2 3.89 3.90 0.50 o 3 3 2 61.46 65.49 1.09 o 4 3 2 60.70 58.97 1.57 o 5 3 2 4.94 5.60 0.69 o 6 3 2 8.49 8.77 1.07 o 7 3 2 2.23 2.62 1.07 o 8 3 2 1.15 0.94 1.00 o -8 4 2 7.99 7.17 1.36 o -7 4 2 13.27 11.98 0.94 o -6 4 2 64.63 64.63 1.48 o -5 4 2 0.15 1.56 0.56 o -4 4 2 9.58 13.07 3.65 o -3 4 2 520.31 532.83 20.06 o -2 4 2 0.06 1.86 0.59 o -1 4 2 83.31 95.43 2.15 o 0 4 2 81.14 92.43 2.50 o 1 4 2 343.82 337.96 10.17 o 2 4 2 10.32 7.76 0.56 o 3 4 2 1.03 1.00 0.33 o 4 4 2 28.11 28.52 1.10 o 5 4 2 0.80 1.22 0.84 o 6 4 2 5.26 4.39 1.10 o 7 4 2 0.70 0.78 0.85 o -8 5 2 0.56 2.20 0.89 o -7 5 2 8.37 7.36 1.78 o -6 5 2 10.32 9.12 1.28 o -5 5 2 26.13 23.07 2.43 o -4 5 2 1.92 2.60 0.97 o -3 5 2 19.92 17.40 1.27 o -2 5 2 26.50 27.33 1.18 o -1 5 2 2.45 1.48 0.63 o 0 5 2 2.82 6.66 1.08 o 1 5 2 204.15 200.91 3.32 o 2 5 2 14.94 12.71 0.70 o 3 5 2 47.05 42.51 0.99 o 4 5 2 229.44 223.21 2.73 o 5 5 2 87.55 85.38 2.13 o 6 5 2 6.08 7.84 1.45 o -7 6 2 0.61 5.47 1.58 o -6 6 2 1.28 1.86 0.98 o -5 6 2 0.90 1.99 0.85 o -4 6 2 6.54 6.76 1.35 o -3 6 2 27.93 27.50 1.68 o -2 6 2 3.57 2.92 0.84 o -1 6 2 10.24 10.04 1.25 o 0 6 2 0.36 2.92 1.02 o 1 6 2 0.07 5.01 1.21 o 2 6 2 1.97 2.82 0.97 o 3 6 2 9.51 8.64 1.27 o 4 6 2 34.68 33.74 2.71 o 5 6 2 13.76 15.47 2.48 o 6 6 2 58.66 67.67 4.09 o -6 7 2 0.70 1.63 1.24 o -5 7 2 0.84 2.71 1.44 o -4 7 2 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12.04 8.81 0.86 o -4 2 3 531.05 557.22 5.54 o -3 2 3 134.43 152.74 2.17 o -2 2 3 2.07 4.46 0.70 o -1 2 3 2016.86 1944.61 18.44 o 0 2 3 691.38 665.20 4.77 o 1 2 3 47.99 49.61 0.98 o 2 2 3 16.23 17.75 0.83 o 3 2 3 182.21 181.29 1.89 o 4 2 3 1.83 1.98 0.42 o 5 2 3 8.26 8.74 0.71 o 6 2 3 24.37 18.66 1.52 o 7 2 3 39.68 37.96 1.56 o 8 2 3 7.89 6.89 1.85 o -9 3 3 30.35 25.55 1.57 o -8 3 3 14.61 14.09 1.14 o -7 3 3 160.63 167.65 2.09 o -6 3 3 1.40 2.21 0.48 o -5 3 3 84.26 95.37 1.78 o -4 3 3 156.78 163.29 2.23 o -3 3 3 455.40 422.31 7.49 o -2 3 3 304.85 284.91 2.17 o -1 3 3 300.78 302.21 3.25 o 0 3 3 230.94 220.97 2.23 o 1 3 3 1221.51 1222.83 16.63 o 2 3 3 271.32 260.64 3.05 o 3 3 3 56.62 63.14 1.97 o 4 3 3 308.77 312.08 6.28 o 5 3 3 72.43 67.47 1.45 o 6 3 3 5.82 9.67 1.96 o 7 3 3 0.26 1.38 0.82 o -9 4 3 0.51 0.85 1.16 o -8 4 3 0.27 2.98 1.23 o -7 4 3 61.78 61.27 1.30 o -6 4 3 58.00 55.98 1.59 o -5 4 3 11.55 13.07 1.20 o -4 4 3 346.23 359.39 20.40 o -3 4 3 54.91 61.07 1.73 o -2 4 3 117.78 121.91 2.48 o -1 4 3 2244.42 2122.00 47.81 o 0 4 3 66.18 64.81 1.34 o 1 4 3 83.99 83.14 1.62 o 2 4 3 111.50 108.50 1.45 o 3 4 3 0.04 1.08 0.40 o 4 4 3 54.93 53.15 1.28 o 5 4 3 31.11 32.42 1.82 o 6 4 3 0.25 1.06 0.88 o 7 4 3 0.15 2.17 1.10 o -8 5 3 20.71 25.51 2.29 o -7 5 3 1.59 1.81 0.72 o -6 5 3 8.05 8.87 1.23 o -5 5 3 35.30 38.82 1.71 o -4 5 3 43.09 39.79 2.67 o -3 5 3 38.13 45.96 3.79 o -2 5 3 1.53 4.11 0.99 o -1 5 3 28.34 26.90 1.63 o 0 5 3 66.07 64.14 3.53 o 1 5 3 34.66 31.63 0.82 o 2 5 3 34.23 33.12 1.00 o 3 5 3 27.10 26.91 2.15 o 4 5 3 48.47 49.49 1.56 o 5 5 3 3.32 3.98 1.22 o 6 5 3 0.02 1.13 0.95 o -7 6 3 5.70 7.12 1.55 o -6 6 3 0.06 1.91 1.10 o -5 6 3 5.93 4.02 1.22 o -4 6 3 19.45 19.59 1.51 o -3 6 3 7.04 6.17 1.89 o -2 6 3 4.01 4.18 1.34 o -1 6 3 11.02 11.93 1.22 o 0 6 3 0.69 3.55 0.84 o 1 6 3 31.39 32.29 1.78 o 2 6 3 1.92 1.97 0.84 o 3 6 3 0.00 1.19 1.11 o 4 6 3 95.20 97.64 3.90 o 5 6 3 90.08 88.07 4.02 o -6 7 3 16.98 18.67 2.26 o -5 7 3 13.94 17.44 2.11 o -4 7 3 0.03 2.12 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