#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213351.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_2213351_Fobs loop_ _publ_author_name 'Yathirajan, H. S.' 'Bindya, S.' 'Ashok, M. A.' 'Narayana, B.' 'Bolte, Michael' _publ_section_title ; 1,3-Benzodioxol-5-ylmethanol ; _journal_coeditor_code HB2362 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2349 _journal_volume 63 _journal_year 2007 _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 115.437 _cell_angle_gamma 90.000 _cell_length_a 13.5440 _cell_length_b 4.6718 _cell_length_c 12.6416 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.8238 _[local]_cod_data_source_file hb2362Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yat81 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 104.98 _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 4 0 0 68.05 68.03 1.61 o 5 0 0 226.53 217.75 2.79 o 6 0 0 621.63 585.90 5.13 o 7 0 0 8.80 11.94 0.72 o 8 0 0 332.95 372.79 3.53 o 9 0 0 220.58 227.26 2.59 o 10 0 0 56.84 59.23 1.35 o 11 0 0 203.56 214.01 2.58 o 12 0 0 527.15 536.15 4.93 o 13 0 0 109.62 119.80 2.00 o 14 0 0 301.10 296.78 3.35 o 1 1 0 496.83 437.61 6.82 o 3 1 0 0.33 0.48 0.57 o 4 1 0 109.88 90.28 2.18 o 5 1 0 60.63 51.91 1.57 o 6 1 0 157.26 151.24 2.43 o 7 1 0 271.66 250.00 6.94 o 8 1 0 0.17 1.75 0.53 o 9 1 0 95.53 105.08 2.08 o 10 1 0 346.82 352.12 11.72 o 11 1 0 66.60 62.74 2.22 o 12 1 0 44.36 40.99 2.46 o 13 1 0 90.78 86.84 2.15 o 14 1 0 54.52 49.29 0.83 o 0 2 0 99.67 102.88 2.38 o 1 2 0 27.39 32.30 1.02 o 2 2 0 28.57 26.68 0.82 o 3 2 0 387.04 366.65 9.58 o 4 2 0 256.69 248.80 4.48 o 5 2 0 3.09 2.84 1.17 o 6 2 0 37.42 31.77 1.40 o 7 2 0 8.96 11.45 1.19 o 8 2 0 47.59 45.44 1.82 o 9 2 0 1.98 3.48 0.66 o 10 2 0 36.03 35.79 1.70 o 11 2 0 53.20 51.98 1.89 o 12 2 0 5.15 5.01 0.60 o 13 2 0 1.55 2.67 0.65 o 1 3 0 139.29 141.42 3.15 o 2 3 0 307.83 302.04 2.97 o 3 3 0 10.68 9.67 0.78 o 4 3 0 73.57 70.94 1.51 o 5 3 0 4.56 5.19 0.61 o 6 3 0 133.70 147.72 2.98 o 7 3 0 4.23 3.31 0.79 o 8 3 0 13.11 15.31 0.73 o 9 3 0 21.84 22.77 1.54 o 10 3 0 12.28 12.52 0.54 o 11 3 0 49.05 50.99 1.19 o 12 3 0 0.94 2.57 0.57 o 0 4 0 755.08 799.62 8.47 o 1 4 0 138.05 134.93 4.68 o 2 4 0 6.90 6.84 0.69 o 3 4 0 1.92 2.33 0.87 o 4 4 0 14.99 15.29 1.07 o 5 4 0 23.30 21.43 0.78 o 6 4 0 19.58 22.86 1.86 o 7 4 0 24.31 24.87 0.75 o 8 4 0 44.65 49.43 0.81 o 9 4 0 27.12 28.73 0.92 o 10 4 0 33.13 40.04 1.37 o 1 5 0 0.12 0.14 0.66 o 2 5 0 14.60 13.53 0.69 o 3 5 0 209.75 202.05 8.95 o 4 5 0 2.90 3.55 0.63 o 5 5 0 2.94 4.57 0.74 o 6 5 0 9.48 9.21 0.85 o 7 5 0 17.96 18.66 1.28 o -15 1 1 93.55 90.67 1.75 o -14 1 1 22.65 23.15 0.57 o -13 1 1 1.40 2.15 0.41 o -12 1 1 133.62 133.06 1.28 o -11 1 1 141.72 144.39 5.13 o -10 1 1 144.68 137.08 2.66 o -9 1 1 11.52 12.76 0.78 o -8 1 1 0.65 0.43 0.52 o -7 1 1 294.73 297.82 3.58 o -6 1 1 694.96 660.26 6.59 o -5 1 1 54.86 51.34 1.75 o -4 1 1 1913.41 1858.53 16.57 o -3 1 1 271.08 258.04 6.37 o -2 1 1 871.35 779.75 7.50 o -1 1 1 798.50 662.74 11.70 o 0 1 1 356.72 350.04 3.39 o 1 1 1 39.03 43.88 1.00 o 2 1 1 11021.25 11979.40 64.36 o 3 1 1 26.23 19.74 2.91 o 4 1 1 465.11 470.48 2.57 o 5 1 1 9.28 9.02 0.49 o 6 1 1 61.21 68.63 1.72 o 7 1 1 7.09 10.42 0.51 o 8 1 1 8.61 7.87 0.60 o 9 1 1 0.34 1.00 0.48 o 10 1 1 14.07 13.82 0.57 o 11 1 1 13.94 12.51 0.65 o 12 1 1 80.36 81.23 1.08 o 13 1 1 2.08 2.46 0.76 o 14 1 1 51.16 45.47 3.12 o -14 2 1 0.25 0.93 0.55 o -13 2 1 14.22 13.77 0.57 o -12 2 1 21.28 20.39 0.54 o -11 2 1 7.77 8.38 0.52 o -10 2 1 116.54 118.24 2.24 o -9 2 1 501.44 547.94 37.38 o -8 2 1 826.42 839.55 15.56 o -7 2 1 3.75 3.17 0.53 o -6 2 1 80.56 90.05 1.36 o -5 2 1 266.98 281.05 6.21 o -4 2 1 839.57 876.97 6.90 o -3 2 1 2.63 2.16 0.59 o -2 2 1 1341.80 1278.06 10.27 o -1 2 1 0.30 1.63 0.40 o 0 2 1 933.07 905.42 10.93 o 1 2 1 246.41 259.37 4.97 o 2 2 1 2419.38 2531.99 25.39 o 3 2 1 29.19 33.55 0.92 o 4 2 1 3178.53 3314.88 10.96 o 5 2 1 0.13 0.67 0.55 o 6 2 1 45.77 40.52 1.53 o 7 2 1 26.73 27.34 0.78 o 8 2 1 6.85 6.46 0.53 o 9 2 1 8.99 10.23 0.58 o 10 2 1 45.10 45.82 1.73 o 11 2 1 0.11 1.22 0.72 o 12 2 1 0.44 0.84 0.72 o 13 2 1 9.44 10.39 0.62 o -13 3 1 0.37 -1.06 1.06 o -12 3 1 0.23 0.76 0.52 o -11 3 1 33.29 29.56 0.69 o -10 3 1 5.44 5.29 0.51 o -9 3 1 23.65 23.61 1.00 o -8 3 1 63.93 67.30 2.48 o -7 3 1 123.74 130.67 1.88 o -6 3 1 419.04 443.47 4.17 o -5 3 1 51.12 46.98 2.35 o -4 3 1 160.14 173.97 2.39 o -3 3 1 1.72 1.07 0.73 o -2 3 1 81.25 84.98 2.89 o -1 3 1 63.97 64.11 1.04 o 0 3 1 19.42 22.78 0.69 o 1 3 1 252.14 256.82 1.95 o 2 3 1 359.22 381.10 10.42 o 3 3 1 32.81 28.94 0.62 o 4 3 1 340.07 355.76 3.38 o 5 3 1 123.37 122.16 2.46 o 6 3 1 112.20 121.42 1.54 o 7 3 1 13.60 10.87 0.65 o 8 3 1 11.47 12.45 0.81 o 9 3 1 2.09 3.32 0.58 o 10 3 1 4.38 3.78 0.58 o 11 3 1 3.10 5.94 0.65 o 12 3 1 48.31 52.27 2.28 o -10 4 1 0.51 1.17 0.73 o -9 4 1 3.66 3.42 0.73 o -8 4 1 0.40 1.07 0.75 o -7 4 1 1.82 3.70 0.92 o -6 4 1 55.12 58.55 1.37 o -5 4 1 23.48 21.28 0.88 o -4 4 1 31.49 31.77 1.25 o -3 4 1 1.73 2.06 0.94 o -2 4 1 17.98 17.56 0.88 o -1 4 1 191.69 204.68 1.58 o 0 4 1 61.85 63.79 1.68 o 1 4 1 0.08 0.03 0.51 o 2 4 1 11.10 8.48 0.64 o 3 4 1 13.82 13.87 0.69 o 4 4 1 26.10 25.55 1.53 o 5 4 1 59.50 60.27 2.56 o 6 4 1 6.66 5.86 0.69 o 7 4 1 20.63 23.55 2.87 o 8 4 1 61.51 60.19 1.15 o 9 4 1 1.78 3.69 0.56 o -7 5 1 0.00 0.39 0.64 o -6 5 1 9.52 10.97 0.89 o -5 5 1 34.60 31.31 0.86 o -4 5 1 28.20 27.88 1.28 o -3 5 1 1.86 2.32 1.01 o -2 5 1 4.32 3.88 1.29 o -1 5 1 0.02 0.26 0.72 o 0 5 1 5.40 5.08 0.60 o 1 5 1 4.00 5.61 0.63 o 2 5 1 232.81 219.90 3.61 o 3 5 1 8.30 8.99 0.80 o 4 5 1 0.07 1.27 0.76 o 5 5 1 0.86 1.58 0.56 o 6 5 1 5.60 6.04 0.80 o -15 0 2 40.94 39.36 1.52 o -14 0 2 90.78 80.92 1.11 o -13 0 2 568.06 582.35 3.63 o -12 0 2 71.95 81.23 1.27 o -11 0 2 25.80 21.95 1.00 o -10 0 2 170.71 180.16 2.18 o -9 0 2 0.06 0.72 0.62 o -8 0 2 25.27 21.81 0.89 o -7 0 2 486.59 536.82 4.57 o -6 0 2 23.10 14.07 0.95 o -5 0 2 492.50 451.75 4.65 o -4 0 2 4998.48 4832.29 21.56 o -3 0 2 713.23 638.07 13.27 o -2 0 2 9801.36 10297.08 103.59 o 0 0 2 2040.62 1843.76 13.38 o 1 0 2 3234.05 3176.89 86.80 o 2 0 2 422.72 373.04 5.20 o 3 0 2 227.64 203.10 13.85 o 4 0 2 150.47 129.41 2.19 o 5 0 2 342.00 345.96 6.38 o 6 0 2 1032.97 1056.50 6.90 o 7 0 2 31.72 34.73 1.05 o 8 0 2 12.29 16.75 1.00 o 9 0 2 3.29 4.07 0.66 o 10 0 2 0.45 1.27 0.71 o 11 0 2 3.05 3.23 0.70 o 12 0 2 159.15 154.57 2.20 o 13 0 2 6.91 5.80 1.08 o -15 1 2 63.97 59.16 1.21 o -14 1 2 3.60 4.18 0.46 o -13 1 2 49.07 48.35 0.70 o -12 1 2 177.21 169.74 4.67 o -11 1 2 319.08 326.05 3.30 o -10 1 2 107.57 104.82 3.76 o -9 1 2 109.06 114.29 4.06 o -8 1 2 147.34 146.97 1.90 o -7 1 2 106.49 101.87 1.21 o -6 1 2 629.93 590.20 12.93 o -5 1 2 244.23 263.19 2.50 o -4 1 2 185.18 172.40 3.03 o -3 1 2 16.12 16.34 0.47 o -2 1 2 1234.27 1082.49 14.46 o -1 1 2 5.74 5.87 0.37 o 0 1 2 5119.38 5045.41 23.99 o 1 1 2 382.84 348.89 2.01 o 2 1 2 480.08 466.18 3.77 o 3 1 2 2418.49 2421.74 37.91 o 4 1 2 626.92 639.00 8.03 o 5 1 2 5.55 8.53 0.47 o 6 1 2 3.50 3.91 0.41 o 7 1 2 3.62 3.60 0.48 o 8 1 2 28.86 27.55 0.70 o 9 1 2 1.27 0.71 0.65 o 10 1 2 10.37 11.94 0.71 o 11 1 2 0.22 0.19 0.56 o 12 1 2 0.83 1.16 0.58 o 13 1 2 0.12 1.21 0.53 o -14 2 2 2.72 2.64 0.45 o -13 2 2 3.14 2.45 0.49 o -12 2 2 0.59 0.76 0.58 o -11 2 2 34.15 33.48 0.76 o -10 2 2 318.25 326.06 2.05 o -9 2 2 119.24 119.64 1.83 o -8 2 2 39.78 33.89 0.69 o -7 2 2 29.13 29.89 0.68 o -6 2 2 29.73 32.83 0.75 o -5 2 2 156.86 167.78 2.11 o -4 2 2 8.96 10.22 0.91 o -3 2 2 101.14 98.69 1.25 o -2 2 2 1.21 1.70 0.49 o -1 2 2 173.99 162.02 2.78 o 0 2 2 115.74 118.09 1.47 o 1 2 2 382.22 382.96 5.43 o 2 2 2 219.67 211.10 4.19 o 3 2 2 92.99 98.04 1.15 o 4 2 2 1066.58 1034.53 5.91 o 5 2 2 289.46 291.13 8.92 o 6 2 2 6.82 11.20 2.92 o 7 2 2 71.93 71.61 1.04 o 8 2 2 15.52 13.34 0.76 o 9 2 2 18.52 17.38 0.76 o 10 2 2 0.64 0.45 0.60 o 11 2 2 0.78 1.49 0.69 o 12 2 2 10.15 8.54 0.89 o -13 3 2 102.92 100.83 2.68 o -12 3 2 3.97 4.80 0.59 o -11 3 2 13.69 13.87 0.98 o -10 3 2 21.54 22.77 0.70 o -9 3 2 2.99 2.17 0.92 o -8 3 2 177.65 179.22 2.20 o -7 3 2 596.98 613.40 5.26 o -6 3 2 273.09 276.59 3.03 o -5 3 2 46.14 54.84 1.57 o -4 3 2 62.20 65.22 1.45 o -3 3 2 34.22 38.33 1.17 o -2 3 2 0.90 0.50 0.45 o -1 3 2 93.36 99.23 1.34 o 0 3 2 299.38 287.62 3.20 o 1 3 2 343.27 354.35 7.10 o 2 3 2 297.67 293.99 3.73 o 3 3 2 8.56 7.51 0.63 o 4 3 2 704.32 681.08 15.75 o 5 3 2 54.40 49.93 1.23 o 6 3 2 557.86 565.51 10.78 o 7 3 2 145.62 135.13 1.58 o 8 3 2 4.70 7.61 0.62 o 9 3 2 3.95 4.23 0.81 o 10 3 2 2.10 2.68 0.82 o 11 3 2 4.71 5.33 0.68 o -11 4 2 38.76 38.35 0.89 o -10 4 2 5.83 7.06 1.02 o -9 4 2 96.61 93.92 1.72 o -8 4 2 0.98 0.79 0.69 o -7 4 2 18.92 17.44 1.05 o -6 4 2 93.79 92.35 1.69 o -5 4 2 100.39 99.40 1.81 o -4 4 2 215.74 230.22 3.02 o -3 4 2 114.78 113.49 2.07 o -2 4 2 202.16 209.11 4.05 o -1 4 2 16.08 17.57 0.61 o 0 4 2 20.42 20.53 0.70 o 1 4 2 1.39 1.16 0.62 o 2 4 2 3.82 3.24 0.58 o 3 4 2 19.25 18.83 0.67 o 4 4 2 77.28 86.67 1.04 o 5 4 2 53.92 45.94 0.84 o 6 4 2 266.62 279.14 8.28 o 7 4 2 2.21 2.33 0.69 o 8 4 2 33.87 29.47 0.68 o 9 4 2 0.12 0.22 0.53 o -7 5 2 11.40 12.31 1.15 o -6 5 2 4.26 3.67 1.05 o -5 5 2 23.60 24.48 1.27 o -4 5 2 89.44 82.54 1.73 o -3 5 2 3.37 2.40 1.06 o -2 5 2 6.46 8.01 1.01 o -1 5 2 43.56 42.36 1.39 o 0 5 2 15.68 15.79 0.85 o 1 5 2 70.45 78.41 1.36 o 2 5 2 0.25 0.58 0.51 o 3 5 2 9.25 7.74 0.80 o 4 5 2 41.11 38.74 0.97 o 5 5 2 10.29 9.61 0.68 o -15 1 3 27.34 29.54 0.60 o -14 1 3 0.31 0.47 0.41 o -13 1 3 41.09 42.28 0.90 o -12 1 3 16.00 14.54 0.65 o -11 1 3 102.04 102.21 1.44 o -10 1 3 2.67 2.53 0.53 o -9 1 3 587.82 636.58 9.63 o -8 1 3 42.05 42.88 0.84 o -7 1 3 15.70 24.09 0.73 o -6 1 3 12.83 12.21 0.67 o -5 1 3 587.35 577.05 6.91 o -4 1 3 4.92 8.82 0.39 o -3 1 3 406.12 384.64 3.33 o -2 1 3 838.18 728.44 3.79 o -1 1 3 32.22 21.61 0.49 o 0 1 3 1560.05 1508.89 13.00 o 1 1 3 387.77 377.15 4.82 o 2 1 3 125.37 127.33 1.66 o 3 1 3 113.10 124.67 1.03 o 4 1 3 31.35 34.07 0.53 o 5 1 3 664.07 698.95 31.56 o 6 1 3 8.54 8.51 0.45 o 7 1 3 1.31 1.12 0.38 o 8 1 3 179.40 172.62 1.45 o 9 1 3 108.87 107.50 1.15 o 10 1 3 0.01 0.79 1.33 o 11 1 3 11.41 10.94 0.56 o 12 1 3 0.00 0.14 0.63 o -14 2 3 0.57 0.07 0.51 o -13 2 3 33.63 33.17 0.78 o -12 2 3 1.42 1.95 0.48 o -11 2 3 608.87 604.81 3.78 o -10 2 3 107.22 104.65 1.59 o -9 2 3 245.30 246.17 4.25 o -8 2 3 1.77 1.71 0.50 o -7 2 3 0.75 -0.14 0.49 o -6 2 3 63.26 67.34 1.08 o -5 2 3 271.39 246.38 14.39 o -4 2 3 189.96 185.64 4.32 o -3 2 3 44.65 40.41 0.62 o -2 2 3 458.27 470.03 6.89 o -1 2 3 37.53 35.43 0.65 o 0 2 3 21.23 29.78 0.65 o 1 2 3 390.27 403.57 4.84 o 2 2 3 902.69 890.86 4.25 o 3 2 3 876.55 856.61 10.00 o 4 2 3 44.24 45.53 0.83 o 5 2 3 20.95 19.74 0.55 o 6 2 3 177.05 170.75 2.03 o 7 2 3 4.55 5.56 0.69 o 8 2 3 10.46 10.69 0.64 o 9 2 3 66.23 57.03 0.87 o 10 2 3 16.38 16.82 1.24 o 11 2 3 17.73 17.56 3.50 o 12 2 3 0.18 0.04 1.27 o -13 3 3 5.89 4.99 0.64 o -12 3 3 1.86 2.15 0.61 o -11 3 3 8.52 7.91 0.65 o -10 3 3 0.90 2.67 0.94 o -9 3 3 134.55 141.29 1.91 o -8 3 3 378.59 373.96 3.44 o -7 3 3 0.05 0.61 0.67 o -6 3 3 8.12 7.42 0.93 o -5 3 3 2.38 1.51 0.50 o -4 3 3 2.83 2.48 0.58 o -3 3 3 23.47 27.43 0.98 o -2 3 3 2.65 3.61 0.44 o -1 3 3 196.93 215.04 3.49 o 0 3 3 75.30 83.10 1.01 o 1 3 3 15.47 15.02 0.59 o 2 3 3 176.33 177.77 3.62 o 3 3 3 31.26 30.94 0.73 o 4 3 3 45.45 46.68 0.83 o 5 3 3 5.95 7.62 0.57 o 6 3 3 124.52 114.96 3.12 o 7 3 3 14.69 9.12 0.57 o 8 3 3 26.64 27.57 0.91 o 9 3 3 1.88 2.25 0.79 o 10 3 3 24.34 21.56 1.81 o -11 4 3 11.52 12.81 0.85 o -10 4 3 32.02 30.55 0.98 o -9 4 3 36.45 34.31 0.86 o -8 4 3 8.57 7.20 1.02 o -7 4 3 86.86 91.47 1.55 o -6 4 3 102.33 105.08 1.81 o -5 4 3 94.35 92.67 1.74 o -4 4 3 65.77 70.64 1.64 o -3 4 3 38.78 46.33 1.41 o -2 4 3 0.08 0.10 0.59 o -1 4 3 58.22 59.10 1.00 o 0 4 3 44.84 43.33 1.01 o 1 4 3 45.36 47.21 0.78 o 2 4 3 26.07 24.37 0.64 o 3 4 3 170.66 165.81 1.89 o 4 4 3 0.24 0.64 0.58 o 5 4 3 26.34 19.51 0.80 o 6 4 3 57.79 50.03 1.02 o 7 4 3 40.62 32.06 1.15 o 8 4 3 131.01 116.29 4.54 o -7 5 3 7.16 5.23 1.10 o -6 5 3 2.19 2.53 1.22 o -5 5 3 23.16 24.35 1.33 o -4 5 3 16.85 17.40 1.25 o -3 5 3 122.39 125.70 4.77 o -2 5 3 68.61 72.08 1.78 o -1 5 3 15.91 16.45 0.84 o 0 5 3 38.56 41.22 0.98 o 1 5 3 57.00 56.44 1.57 o 2 5 3 0.52 -0.03 0.53 o 3 5 3 14.22 12.17 0.76 o 4 5 3 2.72 3.36 0.64 o -16 0 4 2.14 2.93 0.80 o -15 0 4 35.04 36.24 1.14 o -14 0 4 10.24 9.28 1.11 o -13 0 4 159.85 168.41 2.17 o -12 0 4 6.51 6.84 1.03 o -11 0 4 45.23 47.06 1.11 o -10 0 4 4.60 3.85 0.69 o -9 0 4 234.14 268.53 2.88 o -8 0 4 23.99 21.06 1.09 o -7 0 4 3486.67 3876.20 61.50 o -6 0 4 197.72 210.25 1.79 o -5 0 4 210.71 201.74 1.75 o -4 0 4 4.43 3.20 0.36 o -3 0 4 1380.91 1266.35 6.89 o -2 0 4 58.35 63.20 1.35 o -1 0 4 476.88 463.56 21.31 o 0 0 4 55.02 65.65 1.02 o 1 0 4 784.78 755.57 7.73 o 2 0 4 172.12 155.44 6.07 o 3 0 4 8.25 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