#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:23:40 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181015 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/95/2209529.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_2209529_Fobs loop_ _publ_author_name 'Hussain, Mukhtiar' 'Ali, Saqib' 'Karmazin Brelot, Lydia' 'Stoeckli-Evans, Helen' _publ_section_title ; 2,3-Methylenedioxybenzoic acid ; _journal_coeditor_code HG2033 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2657 _journal_page_last o2659 _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 129.395 _cell_angle_gamma 90.000 _cell_length_a 9.7327 _cell_length_b 7.2600 _cell_length_c 12.3940 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.8134 _cod_data_source_file hg2033Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MH14 STOE IPDS1 -100DEGC P21/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 95.50 _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 1 0 0 92.56 65.14 7.92 o 2 0 0 2351.09 2107.95 30.35 o 3 0 0 409.02 274.45 64.34 o 4 0 0 286.92 284.39 80.15 o 5 0 0 23.33 16.87 6.28 o 6 0 0 147.77 144.40 44.31 o 7 0 0 265.30 290.06 158.37 o 8 0 0 0.15 2.18 3.81 o 9 0 0 6.13 7.25 4.73 o 1 1 0 5044.21 2910.07 1733.45 o 2 1 0 289.01 260.78 16.12 o 3 1 0 661.16 524.92 53.56 o 4 1 0 4.38 1.12 1.26 o 5 1 0 1.65 1.39 1.54 o 6 1 0 11.19 8.63 3.30 o 7 1 0 2.65 -0.18 1.96 o 8 1 0 38.19 53.87 10.66 o 9 1 0 11.32 9.83 3.04 o 0 2 0 18.12 38.18 4.21 o 1 2 0 147.16 145.53 5.37 o 2 2 0 1541.12 1189.17 152.69 o 3 2 0 249.21 227.45 17.17 o 4 2 0 738.32 614.66 31.91 o 5 2 0 478.79 529.63 31.83 o 6 2 0 133.74 151.85 19.05 o 7 2 0 0.59 0.60 1.97 o 8 2 0 8.03 5.76 2.47 o 1 3 0 502.90 796.01 29.24 o 2 3 0 34.25 32.29 4.81 o 3 3 0 1.31 1.67 1.38 o 4 3 0 120.36 112.36 5.37 o 5 3 0 193.12 199.26 8.41 o 6 3 0 10.52 8.29 1.95 o 7 3 0 2.83 2.26 2.06 o 8 3 0 2.70 0.20 2.49 o 1 4 0 123.08 183.18 6.07 o 2 4 0 28.15 20.14 3.61 o 3 4 0 16.16 17.66 3.04 o 4 4 0 6.24 3.42 1.89 o 5 4 0 88.08 97.36 2.32 o 6 4 0 90.36 112.18 13.98 o 7 4 0 306.70 411.80 52.54 o 8 4 0 2.98 1.96 3.25 o 1 5 0 248.79 329.19 16.80 o 2 5 0 225.33 255.02 44.17 o 3 5 0 0.00 -1.13 2.07 o 4 5 0 147.49 140.31 16.27 o 5 5 0 165.33 179.66 16.05 o 6 5 0 6.15 3.84 2.55 o 7 5 0 4.44 2.39 3.11 o 0 6 0 51.58 69.28 4.59 o 1 6 0 217.04 256.70 5.58 o 2 6 0 42.35 33.11 5.31 o 3 6 0 331.80 365.49 28.08 o 4 6 0 449.48 516.08 67.53 o 5 6 0 203.14 252.85 23.57 o 6 6 0 144.40 143.54 21.07 o 1 7 0 67.38 67.18 12.96 o 2 7 0 97.18 93.70 3.92 o 3 7 0 42.28 37.50 3.85 o 4 7 0 1.21 0.51 3.09 o 5 7 0 12.19 7.88 3.74 o 0 8 0 90.03 0.26 12.62 o 1 8 0 59.17 47.57 22.76 o 2 8 0 17.23 5.13 4.29 o 3 8 0 31.58 18.29 9.13 o 4 8 0 5.62 3.59 3.86 o -9 1 1 7.18 5.42 2.49 o -8 1 1 3.77 3.57 1.99 o -7 1 1 281.31 306.80 59.33 o -6 1 1 12.78 10.59 1.94 o -5 1 1 320.74 328.89 45.83 o -4 1 1 263.25 223.06 24.86 o -3 1 1 200.97 185.22 7.81 o -2 1 1 824.35 707.29 5.69 o -1 1 1 418.77 352.58 13.19 o 0 1 1 233.14 203.52 17.71 o 1 1 1 7.15 5.36 1.94 o 2 1 1 16.01 11.70 2.21 o 3 1 1 64.78 48.16 9.92 o 4 1 1 43.65 44.53 6.97 o 5 1 1 34.14 36.42 5.12 o 6 1 1 41.73 50.63 10.06 o 7 1 1 0.00 -2.21 2.21 o 8 1 1 80.01 96.05 7.32 o -9 2 1 0.23 -0.47 2.98 o -8 2 1 0.58 -0.34 2.29 o -7 2 1 26.40 27.49 5.14 o -6 2 1 264.48 266.15 53.36 o -5 2 1 26.42 30.26 6.54 o -4 2 1 285.32 269.82 36.40 o -3 2 1 38.46 35.40 7.36 o -2 2 1 144.44 155.32 4.17 o -1 2 1 185.19 189.94 26.45 o 0 2 1 1079.71 1311.41 55.80 o 1 2 1 721.02 684.24 42.29 o 2 2 1 114.85 91.34 14.36 o 3 2 1 45.90 36.32 7.15 o 4 2 1 4.02 5.39 1.55 o 5 2 1 62.70 68.64 10.05 o 6 2 1 14.76 14.56 2.85 o 7 2 1 91.15 107.13 19.89 o 8 2 1 15.42 10.30 3.41 o -9 3 1 1.06 0.25 3.12 o -8 3 1 0.02 1.55 2.42 o -7 3 1 0.51 -0.82 2.20 o -6 3 1 1.90 1.17 1.71 o -5 3 1 32.24 33.87 1.99 o -4 3 1 29.78 28.94 1.79 o -3 3 1 61.34 58.89 2.03 o -2 3 1 0.12 0.79 1.69 o -1 3 1 720.14 912.46 28.39 o 0 3 1 71.80 105.30 3.94 o 1 3 1 26.54 38.42 2.12 o 2 3 1 612.38 512.62 44.46 o 3 3 1 44.45 38.59 5.12 o 4 3 1 5.67 3.69 1.59 o 5 3 1 0.02 0.78 1.53 o 6 3 1 47.94 45.33 7.76 o 7 3 1 0.30 1.11 2.82 o 8 3 1 5.72 4.13 3.55 o -8 4 1 41.05 33.66 5.76 o -7 4 1 38.74 35.91 2.40 o -6 4 1 104.66 126.95 6.41 o -5 4 1 6.71 6.91 1.82 o -4 4 1 22.65 22.59 1.80 o -3 4 1 56.31 55.56 2.19 o -2 4 1 984.79 1269.97 113.24 o -1 4 1 47.73 49.59 2.39 o 0 4 1 1223.31 1676.61 26.19 o 1 4 1 929.50 1115.28 72.56 o 2 4 1 3.95 3.09 1.90 o 3 4 1 508.18 516.73 61.21 o 4 4 1 21.04 16.16 3.27 o 5 4 1 6.04 6.57 2.03 o 6 4 1 0.35 0.16 2.00 o 7 4 1 55.17 58.34 9.21 o -8 5 1 128.75 147.24 17.71 o -7 5 1 134.76 149.05 12.53 o -6 5 1 16.39 16.17 2.51 o -5 5 1 217.10 245.89 33.48 o -4 5 1 8.32 4.68 2.00 o -3 5 1 78.00 78.48 6.53 o -2 5 1 0.04 0.14 2.09 o -1 5 1 76.01 110.49 6.50 o 0 5 1 178.70 247.87 5.23 o 1 5 1 107.32 146.14 6.91 o 2 5 1 13.03 12.89 2.16 o 3 5 1 18.01 16.29 2.98 o 4 5 1 46.61 46.67 7.41 o 5 5 1 0.40 0.85 2.07 o 6 5 1 62.35 59.23 8.99 o 7 5 1 8.99 3.90 3.76 o -7 6 1 6.32 3.06 3.93 o -6 6 1 3.58 3.76 3.01 o -5 6 1 63.18 66.33 3.55 o -4 6 1 202.55 217.02 23.39 o -3 6 1 446.62 481.92 29.45 o -2 6 1 509.54 566.33 6.74 o -1 6 1 122.45 135.89 10.37 o 0 6 1 236.55 290.05 4.65 o 1 6 1 166.70 172.79 6.42 o 2 6 1 79.82 75.55 15.91 o 3 6 1 398.23 398.28 83.22 o 4 6 1 227.34 248.06 39.15 o 5 6 1 121.92 116.32 16.67 o 6 6 1 30.27 29.20 4.56 o -6 7 1 2.31 -1.49 3.90 o -5 7 1 3.66 3.35 3.23 o -4 7 1 2.91 2.28 3.52 o -3 7 1 280.53 290.99 7.18 o -2 7 1 203.26 218.54 5.97 o -1 7 1 283.51 311.00 11.03 o 0 7 1 0.17 0.65 4.33 o 1 7 1 4.07 5.36 3.13 o 2 7 1 141.38 105.23 21.88 o 3 7 1 189.80 177.50 28.98 o 4 7 1 171.03 145.33 24.66 o 5 7 1 0.42 0.02 3.37 o -4 8 1 8.03 1.75 4.82 o -3 8 1 29.21 31.05 6.65 o -2 8 1 16.61 15.82 5.66 o -1 8 1 5.56 3.64 5.73 o 0 8 1 2.46 1.72 6.07 o 1 8 1 0.08 0.06 4.49 o 2 8 1 2.15 1.38 4.85 o 3 8 1 11.67 2.36 4.52 o -10 0 2 1.62 1.21 3.90 o -9 0 2 21.42 19.36 7.24 o -8 0 2 44.71 41.34 13.97 o -7 0 2 5.08 0.29 2.41 o -6 0 2 974.00 940.29 105.78 o -5 0 2 149.50 140.75 3.69 o -4 0 2 16.80 12.55 2.22 o -3 0 2 994.80 949.03 18.39 o -2 0 2 1079.31 612.78 23.36 o -1 0 2 981.01 787.96 9.99 o 0 0 2 4.19 2.40 2.02 o 2 0 2 219.39 154.72 15.75 o 3 0 2 1382.52 1251.86 206.36 o 4 0 2 62.46 54.77 2.88 o 5 0 2 52.03 58.14 2.71 o 6 0 2 13.04 16.19 3.16 o 7 0 2 62.03 75.79 5.12 o 8 0 2 55.99 60.22 5.18 o -10 1 2 3.94 -0.07 3.08 o -9 1 2 0.03 0.68 2.11 o -8 1 2 41.66 37.72 7.63 o -7 1 2 173.11 169.21 32.25 o -6 1 2 45.67 41.89 5.40 o -5 1 2 24.34 24.31 1.51 o -4 1 2 40.82 27.74 3.70 o -3 1 2 7.04 19.44 1.81 o -2 1 2 2122.94 1612.54 95.42 o -1 1 2 90.36 87.91 4.78 o 0 1 2 3998.22 3525.60 158.81 o 1 1 2 83.01 60.70 6.33 o 2 1 2 1681.51 1344.70 156.37 o 3 1 2 150.23 113.33 22.75 o 4 1 2 74.53 79.12 8.35 o 5 1 2 0.56 0.09 1.70 o 6 1 2 12.07 10.24 1.99 o 7 1 2 6.13 4.21 2.45 o 8 1 2 0.09 1.05 3.37 o -9 2 2 18.77 15.59 3.56 o -8 2 2 4.56 4.34 2.31 o -7 2 2 1.68 0.12 1.61 o -6 2 2 16.98 16.63 2.64 o -5 2 2 276.58 249.97 34.69 o -4 2 2 1617.14 1562.18 202.67 o -3 2 2 2452.36 2250.31 90.01 o -2 2 2 107.09 101.05 6.44 o -1 2 2 1248.41 1238.23 106.65 o 0 2 2 20.94 16.55 3.69 o 1 2 2 5.93 4.18 1.55 o 2 2 2 70.31 54.28 9.19 o 3 2 2 615.90 408.28 68.36 o 4 2 2 105.54 104.41 19.13 o 5 2 2 125.13 124.16 19.95 o 6 2 2 60.01 70.42 4.16 o 7 2 2 36.66 41.59 3.11 o -9 3 2 11.14 9.00 2.92 o -8 3 2 19.77 25.73 2.66 o -7 3 2 15.73 17.03 2.45 o -6 3 2 2.13 1.89 1.70 o -5 3 2 42.82 37.01 6.35 o -4 3 2 699.79 712.85 50.84 o -3 3 2 170.22 181.16 7.30 o -2 3 2 11.64 16.04 1.94 o -1 3 2 124.00 141.99 5.10 o 0 3 2 397.25 505.06 54.74 o 1 3 2 84.23 75.78 13.01 o 2 3 2 233.90 239.22 31.00 o 3 3 2 4.77 3.45 1.61 o 4 3 2 27.53 28.64 6.10 o 5 3 2 39.97 40.28 7.57 o 6 3 2 40.14 35.37 4.55 o 7 3 2 1.78 1.45 3.46 o -9 4 2 8.48 5.53 3.05 o -8 4 2 46.15 50.36 4.99 o -7 4 2 8.46 7.25 2.32 o -6 4 2 805.41 919.45 67.05 o -5 4 2 117.25 124.05 13.23 o -4 4 2 96.24 114.64 5.57 o -3 4 2 15.36 15.83 1.79 o -2 4 2 36.39 44.87 3.92 o -1 4 2 208.79 232.72 4.11 o 0 4 2 165.80 207.96 30.78 o 1 4 2 2076.25 2509.16 468.47 o 2 4 2 49.27 57.12 8.71 o 3 4 2 7.32 6.17 1.71 o 4 4 2 3.51 1.49 1.73 o 5 4 2 0.19 0.66 2.19 o 6 4 2 45.83 50.14 7.69 o 7 4 2 33.78 40.98 4.29 o -8 5 2 26.03 22.53 3.74 o -7 5 2 637.85 700.28 52.10 o -6 5 2 1.34 0.97 2.41 o -5 5 2 0.00 -0.12 2.37 o -4 5 2 503.36 524.07 39.74 o -3 5 2 202.09 199.38 16.38 o -2 5 2 0.10 0.73 2.54 o -1 5 2 155.87 203.70 13.93 o 0 5 2 277.31 317.58 29.57 o 1 5 2 11.92 12.90 2.52 o 2 5 2 86.63 102.38 16.93 o 3 5 2 127.89 128.51 24.38 o 4 5 2 0.29 -0.16 2.03 o 5 5 2 79.61 75.57 14.52 o 6 5 2 39.61 32.36 6.03 o -7 6 2 2.36 3.36 3.63 o -6 6 2 77.08 74.71 4.70 o -5 6 2 211.74 234.79 19.71 o -4 6 2 383.34 408.67 17.28 o -3 6 2 823.90 993.34 68.01 o -2 6 2 305.10 381.16 11.60 o -1 6 2 10.26 8.19 3.03 o 0 6 2 322.57 370.54 16.18 o 1 6 2 41.81 42.62 6.29 o 2 6 2 67.74 62.17 16.37 o 3 6 2 40.18 32.81 8.92 o 4 6 2 166.22 220.77 45.81 o 5 6 2 159.87 177.77 21.20 o -6 7 2 14.29 9.40 3.88 o -5 7 2 0.38 -0.34 3.10 o -4 7 2 28.80 28.95 4.82 o -3 7 2 0.17 -0.53 3.80 o -2 7 2 104.28 108.25 13.41 o -1 7 2 55.12 50.72 4.11 o 0 7 2 71.42 78.94 4.32 o 1 7 2 3.87 2.04 3.21 o 2 7 2 42.64 35.72 5.67 o 3 7 2 92.17 75.06 13.95 o 4 7 2 3.99 2.92 3.70 o -4 8 2 31.09 37.41 6.05 o -3 8 2 9.02 7.57 5.00 o -2 8 2 35.08 49.85 5.98 o -1 8 2 54.41 49.14 5.35 o 0 8 2 63.92 70.76 5.54 o 1 8 2 56.54 58.67 23.65 o 2 8 2 27.89 15.86 6.64 o -10 1 3 137.84 144.47 30.91 o -9 1 3 59.61 61.19 8.20 o -8 1 3 78.40 95.84 14.10 o -7 1 3 9.91 11.62 1.76 o -6 1 3 733.45 697.46 33.51 o -5 1 3 41.57 63.48 3.98 o -4 1 3 1754.45 1874.35 64.75 o -3 1 3 470.68 490.16 11.19 o -2 1 3 183.00 175.33 8.60 o -1 1 3 1087.29 862.27 63.33 o 0 1 3 777.81 583.91 71.81 o 1 1 3 197.44 138.09 12.60 o 2 1 3 39.11 29.70 5.34 o 3 1 3 8.09 6.38 2.06 o 4 1 3 16.16 18.73 1.78 o 5 1 3 15.55 16.32 2.33 o 6 1 3 0.11 -0.79 2.47 o 7 1 3 6.27 6.73 3.33 o -10 2 3 0.14 -1.87 3.02 o -9 2 3 89.14 107.14 15.38 o -8 2 3 2.23 1.00 1.94 o -7 2 3 0.51 0.08 1.52 o -6 2 3 31.41 30.98 2.14 o -5 2 3 692.17 640.06 12.89 o -4 2 3 53.79 61.70 2.33 o -3 2 3 701.76 663.97 15.25 o -2 2 3 116.04 104.32 2.70 o -1 2 3 150.95 144.21 6.35 o 0 2 3 95.81 71.87 10.87 o 1 2 3 395.67 433.41 35.56 o 2 2 3 147.06 121.54 3.70 o 3 2 3 37.72 37.72 5.66 o 4 2 3 4.25 3.70 1.54 o 5 2 3 0.00 -1.79 2.18 o 6 2 3 11.60 11.98 2.75 o 7 2 3 6.99 7.15 3.36 o -10 3 3 26.03 23.82 7.13 o -9 3 3 23.84 20.29 2.95 o -8 3 3 0.01 0.93 2.18 o -7 3 3 3.13 4.07 1.69 o -6 3 3 4.42 1.77 1.59 o -5 3 3 0.25 0.49 1.49 o -4 3 3 2.17 1.37 1.36 o -3 3 3 61.71 64.21 9.90 o -2 3 3 66.78 65.41 2.65 o -1 3 3 49.68 67.23 2.87 o 0 3 3 178.24 185.04 13.98 o 1 3 3 18.74 14.61 1.68 o 2 3 3 0.30 0.64 1.72 o 3 3 3 257.92 255.29 30.45 o 4 3 3 14.75 11.18 1.88 o 5 3 3 0.03 1.78 2.29 o 6 3 3 6.27 2.19 2.75 o 7 3 3 27.07 25.65 7.08 o -9 4 3 13.90 11.07 3.53 o -8 4 3 10.96 8.43 2.72 o -7 4 3 84.68 86.94 3.25 o -6 4 3 87.96 89.38 3.04 o -5 4 3 144.42 171.45 11.67 o -4 4 3 20.81 26.87 2.36 o -3 4 3 80.95 90.50 4.09 o -2 4 3 73.37 84.75 3.07 o -1 4 3 901.73 979.50 104.67 o 0 4 3 76.78 84.29 6.53 o 1 4 3 645.91 667.70 43.76 o 2 4 3 301.68 314.03 19.03 o 3 4 3 1.05 -0.28 1.59 o 4 4 3 173.42 177.47 28.74 o 5 4 3 3.79 3.60 2.69 o 6 4 3 1.36 3.91 3.34 o -8 5 3 1.20 0.32 3.03 o -7 5 3 330.83 358.43 14.93 o -6 5 3 303.82 358.10 24.21 o -5 5 3 42.79 40.58 2.38 o -4 5 3 602.31 599.57 17.58 o -3 5 3 38.98 33.00 3.10 o -2 5 3 141.54 140.42 22.83 o -1 5 3 32.28 41.61 2.94 o 0 5 3 121.00 145.24 8.37 o 1 5 3 81.63 96.47 10.24 o 2 5 3 14.19 14.94 3.12 o 3 5 3 0.12 -0.19 2.03 o 4 5 3 12.71 8.54 2.55 o 5 5 3 22.35 21.07 4.14 o -8 6 3 2.15 2.10 3.37 o -7 6 3 3.18 0.82 3.00 o -6 6 3 20.26 18.98 3.18 o -5 6 3 1.40 4.19 2.73 o -4 6 3 81.32 87.04 15.57 o -3 6 3 216.41 242.69 23.72 o -2 6 3 574.97 592.40 5.90 o -1 6 3 385.65 407.20 9.96 o 0 6 3 119.80 126.48 4.39 o 1 6 3 163.94 163.18 19.22 o 2 6 3 57.52 46.57 5.74 o 3 6 3 35.28 29.10 5.49 o 4 6 3 207.84 206.32 29.10 o 5 6 3 82.74 83.63 8.15 o -6 7 3 1.47 2.48 4.18 o -5 7 3 12.12 5.41 2.88 o -4 7 3 30.94 37.78 4.30 o -3 7 3 12.35 11.14 3.87 o -2 7 3 237.84 262.57 8.20 o -1 7 3 114.69 113.25 4.46 o 0 7 3 324.78 359.89 5.63 o 1 7 3 1.96 0.32 3.58 o 2 7 3 16.13 11.50 3.89 o 3 7 3 43.82 29.41 4.83 o -5 8 3 3.12 6.42 5.88 o -4 8 3 59.41 48.22 9.25 o -3 8 3 18.75 15.06 4.50 o -2 8 3 26.67 25.64 4.94 o -1 8 3 20.85 23.14 5.22 o 0 8 3 6.12 5.00 4.78 o 1 8 3 8.59 4.60 5.81 o 2 8 3 0.10 -1.18 4.10 o -10 0 4 124.94 115.13 39.83 o -9 0 4 4.16 5.80 3.08 o -8 0 4 92.15 98.19 10.48 o -7 0 4 231.20 251.41 7.69 o -6 0 4 0.10 12.57 6.32 o 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