#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216373.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_2216373_Fobs loop_ _publ_author_name 'Betz, Richard' 'Kl\"ufers, Peter' _publ_section_title ; 1,3-Benzodioxol-2-one ; _journal_coeditor_code CI2515 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4713 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 116.053 _cell_angle_gamma 90.000 _cell_length_a 10.2240 _cell_length_b 8.9132 _cell_length_c 6.9636 _exptl_crystal_F_000 280.00 _reflns_d_resolution_high 0.7687 _[local]_cod_data_source_file ci2515Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AsymSOC-C4Methylendiol New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 178.23 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 6513.17 6348.65 69.74 o 4 0 0 1678.14 1745.54 14.59 o 6 0 0 25.66 36.18 5.26 o 8 0 0 193.97 212.38 8.65 o 10 0 0 2.14 0.09 9.55 o 3 1 0 2578.78 2567.60 23.59 o 5 1 0 1335.00 1409.69 9.57 o 7 1 0 163.26 168.01 5.39 o 9 1 0 258.96 253.36 8.37 o 11 1 0 28.59 17.62 8.81 o 0 2 0 453.79 415.90 4.82 o 2 2 0 144.72 121.96 2.35 o 4 2 0 923.22 931.28 6.19 o 6 2 0 309.17 300.31 5.69 o 8 2 0 114.64 99.39 5.42 o 10 2 0 121.35 114.12 7.20 o 1 3 0 571.05 586.10 5.99 o 3 3 0 2.02 3.83 1.59 o 5 3 0 397.19 396.14 5.83 o 7 3 0 107.79 106.72 5.27 o 9 3 0 15.74 13.45 6.42 o 11 3 0 0.02 0.98 5.91 o 0 4 0 1195.46 1293.82 16.97 o 2 4 0 1.15 -0.02 2.16 o 4 4 0 394.43 410.77 4.65 o 6 4 0 2.51 0.68 2.39 o 8 4 0 165.71 169.01 7.03 o 10 4 0 9.17 2.83 6.47 o 1 5 0 190.22 188.72 2.94 o 3 5 0 163.78 149.19 2.77 o 5 5 0 341.27 328.88 6.29 o 7 5 0 5.59 -0.60 6.95 o 9 5 0 25.31 22.83 7.79 o 0 6 0 768.42 787.41 9.10 o 2 6 0 10.98 12.12 4.05 o 4 6 0 157.12 147.98 6.28 o 8 6 0 15.43 4.06 7.01 o 10 6 0 11.08 9.91 10.09 o 1 7 0 596.27 571.06 11.65 o 3 7 0 578.25 559.94 9.77 o 5 7 0 805.58 731.93 28.29 o 7 7 0 48.75 43.77 7.87 o 9 7 0 31.23 34.03 9.46 o 0 8 0 1788.68 1720.79 31.33 o 2 8 0 421.78 424.77 12.67 o 4 8 0 0.41 7.57 5.11 o 6 8 0 0.05 2.40 5.97 o 8 8 0 10.47 21.47 9.03 o 1 9 0 19.22 20.67 7.28 o 3 9 0 41.09 35.54 8.09 o 5 9 0 4.21 -4.79 6.46 o 7 9 0 63.83 57.67 9.32 o 0 10 0 1.02 4.28 11.72 o 2 10 0 17.53 28.28 8.05 o 4 10 0 0.13 1.94 9.89 o 6 10 0 77.93 85.37 15.42 o 1 11 0 0.05 1.18 3.32 o 3 11 0 123.69 143.22 12.37 o -11 1 1 27.41 20.19 5.60 o -9 1 1 590.63 571.23 9.10 o -7 1 1 264.53 245.36 9.40 o -5 1 1 47.53 43.78 4.75 o -3 1 1 129.80 117.04 3.19 o -1 1 1 1752.19 1759.44 9.07 o 1 1 1 1212.48 1166.31 7.99 o 3 1 1 1.51 -0.03 0.73 o 5 1 1 1.17 -3.14 3.14 o 7 1 1 351.34 340.92 10.81 o 9 1 1 309.00 318.25 11.73 o 11 1 1 0.69 5.82 9.53 o -12 2 1 36.97 29.47 8.07 o -10 2 1 3.41 1.65 3.16 o -8 2 1 88.39 95.61 4.39 o -6 2 1 598.71 609.50 7.30 o -4 2 1 447.00 439.46 10.25 o -2 2 1 221.28 212.25 3.98 o 0 2 1 911.58 917.19 6.40 o 2 2 1 118.31 109.25 4.71 o 4 2 1 447.04 445.82 8.29 o 6 2 1 348.01 368.97 10.35 o 8 2 1 12.09 14.41 8.38 o 10 2 1 0.33 -0.84 5.95 o -11 3 1 68.22 77.78 6.40 o -9 3 1 226.88 211.78 6.83 o -7 3 1 734.02 693.92 8.62 o -5 3 1 418.17 446.56 6.02 o -3 3 1 2954.28 3240.14 21.52 o -1 3 1 0.00 -0.12 0.66 o 1 3 1 352.28 378.44 5.77 o 3 3 1 2192.41 2268.18 12.40 o 5 3 1 1.11 -1.22 2.44 o 7 3 1 729.65 735.91 11.54 o 9 3 1 25.93 21.03 5.92 o -10 4 1 0.01 5.06 7.13 o -8 4 1 1175.77 1152.38 12.12 o -6 4 1 659.16 629.85 7.85 o -4 4 1 581.39 650.79 6.33 o -2 4 1 384.58 445.43 7.72 o 0 4 1 163.37 159.24 4.30 o 2 4 1 861.89 946.61 12.29 o 4 4 1 84.42 101.38 4.96 o 6 4 1 1025.17 1058.44 18.59 o 8 4 1 459.31 452.46 17.49 o 10 4 1 39.68 38.75 9.61 o -11 5 1 76.65 66.47 10.00 o -9 5 1 60.24 56.62 7.02 o -7 5 1 209.18 201.89 7.68 o -5 5 1 103.88 106.81 4.06 o -3 5 1 571.63 622.13 7.59 o -1 5 1 1009.48 1119.04 7.47 o 1 5 1 1025.49 1115.78 10.86 o 3 5 1 140.60 141.12 6.07 o 5 5 1 213.27 225.38 9.26 o 7 5 1 72.81 76.38 7.64 o 9 5 1 101.40 112.24 9.79 o -10 6 1 50.98 38.37 9.15 o -8 6 1 0.97 3.42 8.87 o -6 6 1 375.64 367.47 9.21 o -4 6 1 471.88 500.70 8.13 o -2 6 1 109.89 102.49 5.72 o 0 6 1 129.13 110.68 4.72 o 2 6 1 142.70 139.11 5.73 o 4 6 1 453.72 464.58 11.54 o 6 6 1 162.27 149.92 15.04 o 8 6 1 29.52 33.18 8.24 o -9 7 1 70.57 83.59 13.71 o -7 7 1 75.09 81.07 7.95 o -5 7 1 351.01 329.07 8.70 o -3 7 1 203.48 199.56 6.43 o -1 7 1 133.88 133.15 5.15 o 1 7 1 19.01 17.07 4.40 o 3 7 1 315.08 309.54 8.25 o 5 7 1 203.67 206.72 10.02 o 7 7 1 45.11 49.29 8.70 o -8 8 1 41.44 36.00 8.59 o -6 8 1 38.64 29.28 5.95 o -4 8 1 232.17 229.28 7.48 o -2 8 1 74.57 67.62 8.05 o 0 8 1 604.02 571.49 14.07 o 2 8 1 1.22 0.44 4.62 o 4 8 1 212.25 201.22 14.00 o 6 8 1 0.62 -2.36 4.51 o -7 9 1 16.34 20.12 9.19 o -5 9 1 24.45 19.52 7.44 o -3 9 1 18.04 18.69 7.98 o -1 9 1 16.10 15.87 7.12 o 1 9 1 16.50 18.46 7.82 o 3 9 1 19.04 16.95 7.64 o 5 9 1 19.99 20.46 7.52 o -6 10 1 5.82 10.81 9.27 o -4 10 1 62.91 59.06 9.63 o -2 10 1 25.85 22.51 8.37 o 0 10 1 206.55 219.00 11.65 o 2 10 1 0.60 -0.48 7.63 o 4 10 1 42.98 28.88 8.96 o -3 11 1 101.51 107.58 11.20 o -1 11 1 28.27 35.49 9.63 o 1 11 1 49.32 49.62 10.16 o -12 0 2 33.13 55.91 8.67 o -10 0 2 19.66 38.08 10.38 o -8 0 2 249.26 266.12 14.31 o -6 0 2 434.58 490.26 14.17 o -4 0 2 750.03 769.48 5.43 o -2 0 2 16522.91 15369.20 189.87 o 0 0 2 31765.66 28502.13 258.26 o 2 0 2 120.61 124.57 7.04 o 4 0 2 781.20 798.31 17.02 o 6 0 2 23.30 22.26 7.55 o 8 0 2 36.16 34.06 10.40 o 10 0 2 1.46 3.19 13.91 o -11 1 2 135.34 115.08 6.53 o -9 1 2 238.57 223.12 7.02 o -7 1 2 309.76 322.67 11.04 o -5 1 2 1943.68 1989.35 11.08 o -3 1 2 986.23 946.21 4.59 o -1 1 2 2796.57 2691.82 9.34 o 1 1 2 5.87 5.60 2.87 o 3 1 2 1427.32 1448.40 14.18 o 5 1 2 399.50 423.07 10.25 o 7 1 2 97.12 111.84 9.16 o 9 1 2 164.87 168.31 9.98 o -12 2 2 14.49 21.04 7.26 o -10 2 2 253.24 245.53 7.02 o -8 2 2 12.06 11.15 6.93 o -6 2 2 684.50 647.63 8.06 o -4 2 2 391.12 388.52 7.54 o -2 2 2 282.60 270.98 4.49 o 0 2 2 291.87 273.47 3.54 o 2 2 2 4.59 0.17 1.14 o 4 2 2 499.92 482.94 9.49 o 6 2 2 38.32 45.78 6.34 o 8 2 2 154.42 166.80 9.24 o 10 2 2 19.30 15.07 7.96 o -11 3 2 8.18 10.06 6.97 o -9 3 2 2.00 5.37 4.09 o -7 3 2 242.32 255.91 6.67 o -5 3 2 292.80 289.78 4.91 o -3 3 2 112.07 128.13 4.05 o -1 3 2 394.47 384.54 4.84 o 1 3 2 251.66 257.37 3.55 o 3 3 2 46.71 47.56 3.27 o 5 3 2 252.00 271.12 7.10 o 7 3 2 23.89 15.47 5.01 o 9 3 2 12.10 15.97 8.74 o -12 4 2 10.74 2.87 9.34 o -10 4 2 51.72 39.45 6.29 o -8 4 2 168.68 163.12 5.60 o -6 4 2 39.66 50.54 4.28 o -4 4 2 333.60 360.55 6.81 o -2 4 2 177.94 176.55 4.11 o 0 4 2 589.25 592.24 9.33 o 2 4 2 76.86 77.36 3.18 o 4 4 2 142.12 148.09 5.12 o 6 4 2 44.47 46.75 4.86 o 8 4 2 77.53 83.83 8.86 o -9 5 2 25.06 30.63 9.05 o -7 5 2 58.47 50.49 5.00 o -5 5 2 401.48 404.66 6.15 o -3 5 2 19.96 21.99 4.54 o -1 5 2 234.25 239.57 6.95 o 1 5 2 25.07 19.73 4.02 o 3 5 2 224.85 220.97 8.27 o 5 5 2 141.05 142.57 8.55 o 7 5 2 1.22 3.85 7.44 o 9 5 2 8.88 5.09 11.05 o -10 6 2 2.36 1.53 4.56 o -8 6 2 28.01 9.94 5.52 o -6 6 2 23.25 21.30 3.69 o -4 6 2 129.07 128.58 5.30 o -2 6 2 155.47 161.36 4.03 o 0 6 2 443.98 464.03 8.43 o 2 6 2 25.11 24.15 4.49 o 4 6 2 80.73 87.59 7.18 o 6 6 2 6.16 4.62 7.48 o 8 6 2 0.44 -1.16 5.38 o -9 7 2 19.14 18.04 6.99 o -7 7 2 160.87 147.69 7.97 o -5 7 2 1038.40 987.78 17.85 o -3 7 2 111.67 107.04 4.96 o -1 7 2 1001.33 974.88 11.88 o 1 7 2 76.69 66.84 5.25 o 3 7 2 713.94 686.68 14.41 o 5 7 2 332.69 302.51 19.17 o 7 7 2 15.45 14.95 9.41 o -8 8 2 1.93 2.37 91.04 o -6 8 2 0.07 1.80 6.96 o -4 8 2 13.01 23.38 6.81 o -2 8 2 801.18 784.39 30.49 o 0 8 2 1327.22 1297.40 16.06 o 2 8 2 106.46 118.07 6.65 o 4 8 2 1.43 -0.86 4.14 o -7 9 2 24.76 11.58 8.94 o -5 9 2 8.24 4.39 10.96 o -3 9 2 44.90 46.17 7.75 o -1 9 2 5.00 5.88 6.99 o 1 9 2 22.81 17.35 8.07 o 3 9 2 20.31 13.89 7.39 o 5 9 2 4.34 0.18 8.72 o -6 10 2 52.32 68.84 9.81 o -4 10 2 10.34 17.96 9.13 o -2 10 2 5.48 7.97 8.80 o 0 10 2 0.00 0.35 10.01 o 2 10 2 23.80 29.55 8.94 o 4 10 2 5.57 12.37 12.80 o -3 11 2 76.52 91.95 10.71 o -1 11 2 8.32 10.16 10.84 o 1 11 2 13.57 22.50 9.79 o -13 1 3 41.84 51.10 8.14 o -11 1 3 152.14 154.00 15.34 o -9 1 3 582.95 580.93 14.71 o -7 1 3 59.36 54.58 5.93 o -5 1 3 46.30 36.62 5.69 o -3 1 3 274.75 268.67 5.04 o -1 1 3 870.22 832.19 7.87 o 1 1 3 217.03 206.83 4.51 o 3 1 3 19.28 16.64 7.25 o 5 1 3 16.12 12.79 5.47 o 7 1 3 246.85 257.93 10.55 o 9 1 3 90.74 97.59 13.35 o -12 2 3 10.88 23.02 9.08 o -10 2 3 0.78 9.69 7.92 o -8 2 3 207.88 215.34 6.23 o -6 2 3 485.73 488.28 6.87 o -4 2 3 135.35 122.82 2.92 o -2 2 3 185.42 183.26 4.32 o 0 2 3 177.40 173.02 3.63 o 2 2 3 55.02 54.10 2.94 o 4 2 3 218.68 230.30 8.23 o 6 2 3 136.20 129.50 8.21 o 8 2 3 0.00 -0.46 4.90 o -11 3 3 15.28 22.95 9.50 o -9 3 3 537.11 522.52 19.60 o -7 3 3 284.83 272.46 10.63 o -5 3 3 926.37 936.69 7.77 o -3 3 3 1025.35 1066.21 8.07 o -1 3 3 48.80 45.81 3.46 o 1 3 3 571.30 560.11 5.80 o 3 3 3 607.79 613.64 16.90 o 5 3 3 157.30 157.84 9.73 o 7 3 3 364.19 380.87 12.82 o -12 4 3 112.28 120.30 13.33 o -10 4 3 94.45 88.99 7.51 o -8 4 3 1388.02 1396.07 16.69 o -6 4 3 102.49 97.79 4.35 o -4 4 3 735.91 781.93 9.23 o -2 4 3 11.86 16.96 3.10 o 0 4 3 0.68 0.71 2.66 o 2 4 3 562.73 611.25 11.71 o 4 4 3 19.46 17.90 4.07 o 6 4 3 759.56 772.27 17.62 o 8 4 3 67.27 63.90 10.11 o -11 5 3 141.64 136.12 11.45 o -9 5 3 0.67 2.40 3.96 o -7 5 3 285.61 287.45 7.85 o -5 5 3 1.82 0.21 5.61 o -3 5 3 611.22 654.84 11.85 o -1 5 3 495.16 497.60 7.17 o 1 5 3 464.40 480.11 11.11 o 3 5 3 0.96 -2.09 4.18 o 5 5 3 209.19 209.34 10.33 o 7 5 3 6.56 -0.64 8.89 o -10 6 3 75.26 73.37 10.18 o -8 6 3 29.75 20.41 4.90 o -6 6 3 418.40 442.54 7.93 o -4 6 3 201.67 207.67 7.19 o -2 6 3 73.23 75.75 4.44 o 0 6 3 75.43 76.80 4.36 o 2 6 3 111.33 114.79 7.48 o 4 6 3 237.04 228.63 10.50 o 6 6 3 33.56 22.71 7.94 o -9 7 3 59.05 59.79 7.33 o -7 7 3 112.06 112.94 5.19 o -5 7 3 336.69 358.57 7.57 o -3 7 3 31.20 28.83 4.07 o -1 7 3 163.05 165.94 5.60 o 1 7 3 8.09 6.29 5.64 o 3 7 3 235.06 240.99 10.17 o 5 7 3 73.67 84.47 8.88 o -8 8 3 17.01 16.99 6.94 o -6 8 3 112.08 110.40 6.17 o -4 8 3 97.78 110.50 6.90 o -2 8 3 225.18 203.39 7.19 o 0 8 3 258.31 245.56 8.00 o 2 8 3 52.49 52.73 7.37 o 4 8 3 92.03 81.76 8.94 o -7 9 3 18.79 21.74 8.87 o -5 9 3 20.28 19.05 7.52 o -3 9 3 13.49 13.09 7.12 o -1 9 3 13.79 13.85 7.67 o 1 9 3 14.29 6.27 6.55 o 3 9 3 14.60 18.43 7.96 o -6 10 3 5.32 9.94 9.69 o -4 10 3 31.99 37.07 9.09 o -2 10 3 79.29 82.26 13.34 o 0 10 3 85.86 80.16 9.58 o 2 10 3 21.10 24.51 14.65 o -12 0 4 8.04 23.80 14.31 o -10 0 4 49.93 55.58 13.65 o -8 0 4 52.93 72.63 10.72 o -6 0 4 636.08 621.52 17.53 o -4 0 4 1.51 0.65 7.15 o -2 0 4 9311.20 9264.05 145.10 o 0 0 4 4727.96 4718.09 38.77 o 2 0 4 110.34 121.52 9.32 o 4 0 4 172.87 162.02 11.60 o 6 0 4 25.09 24.63 8.92 o 8 0 4 0.20 2.05 13.31 o -13 1 4 3.39 18.48 10.92 o -11 1 4 214.45 200.67 11.90 o -9 1 4 141.47 156.14 9.64 o -7 1 4 365.07 369.57 10.85 o -5 1 4 1081.79 1108.72 24.31 o -3 1 4 5.28 0.77 1.92 o -1 1 4 883.36 883.37 9.53 o 1 1 4 94.75 94.51 4.34 o 3 1 4 490.65 521.18 11.39 o 5 1 4 85.37 90.20 10.76 o 7 1 4 77.52 80.76 8.73 o -12 2 4 9.07 12.60 9.54 o -10 2 4 224.20 221.07 11.69 o -8 2 4 24.49 18.58 8.01 o -6 2 4 453.93 437.62 7.17 o -4 2 4 9.77 5.33 2.48 o -2 2 4 116.31 119.02 4.33 o 0 2 4 72.48 72.33 4.11 o 2 2 4 25.59 21.56 3.23 o 4 2 4 128.67 151.80 7.91 o 6 2 4 0.62 0.25 8.20 o -11 3 4 19.06 14.89 8.99 o -9 3 4 12.69 13.50 8.00 o -7 3 4 262.43 289.66 10.57 o -5 3 4 62.68 57.60 3.39 o -3 3 4 106.57 103.26 4.71 o -1 3 4 127.30 137.04 4.96 o 1 3 4 32.64 32.50 3.15 o 3 3 4 70.18 75.66 5.22 o 5 3 4 122.39 128.58 7.89 o 7 3 4 1.52 3.59 9.80 o -12 4 4 0.71 4.91 8.07 o -10 4 4 91.97 92.29 9.42 o -8 4 4 66.84 61.84 8.12 o -6 4 4 99.77 99.41 4.23 o -4 4 4 74.09 78.46 4.63 o -2 4 4 209.26 205.57 6.31 o 0 4 4 78.84 70.58 4.70 o 2 4 4 86.09 82.94 4.79 o 4 4 4 14.06 11.35 9.18 o 6 4 4 50.13 53.83 10.85 o -11 5 4 10.20 9.89 8.51 o -9 5 4 4.64 12.80 9.31 o -7 5 4 123.24 126.39 6.11 o -5 5 4 205.42 209.93 5.76 o -3 5 4 3.40 2.47 3.29 o -1 5 4 90.00 91.95 5.42 o 1 5 4 4.56 0.10 4.23 o 3 5 4 139.13 142.62 8.44 o 5 5 4 35.07 36.45 8.25 o -10 6 4 0.41 8.31 8.76 o -8 6 4 10.52 0.47 5.26 o -6 6 4 66.34 62.28 4.73 o -4 6 4 33.43 35.87 5.08 o -2 6 4 216.12 218.40 6.06 o 0 6 4 92.74 88.83 7.04 o 2 6 4 59.32 46.64 7.24 o 4 6 4 20.54 23.80 7.42 o 6 6 4 4.08 1.88 7.75 o -9 7 4 17.02 13.39 8.72 o -7 7 4 299.22 302.39 9.06 o -5 7 4 671.70 712.27 11.96 o -3 7 4 24.09 17.76 4.26 o -1 7 4 691.41 684.42 11.70 o 1 7 4 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