#------------------------------------------------------------------------------ #$Date: 2016-04-03 03:58:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181130 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/09/2220903.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_2220903_Fobs loop_ _publ_author_name 'Bebout, Deborah' 'Pagola, Silvina' _publ_section_title ; Methyl gallate ; _journal_coeditor_code RZ2286 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o317 _journal_page_last o318 _journal_volume 65 _journal_year 2009 _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 _cell_angle_beta 95.9930(10) _cell_angle_gamma 90 _cell_length_a 7.6963 _cell_length_b 9.9111 _cell_length_c 10.5625 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.8377 _cod_data_source_file rz2286Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21onn in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 74.05 _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 5.76 5.85 0.32 o 4 0 0 686.98 674.44 14.41 o 6 0 0 9.37 14.62 0.66 o 8 0 0 10.76 12.23 0.53 o 1 1 0 378.52 366.04 8.26 o 2 1 0 130.06 105.39 2.02 o 3 1 0 1999.03 1850.99 31.75 o 4 1 0 55.34 76.86 1.41 o 5 1 0 66.58 64.22 1.47 o 6 1 0 109.73 112.77 2.34 o 7 1 0 1488.23 1551.21 19.68 o 8 1 0 134.94 134.37 2.16 o 9 1 0 51.61 49.20 1.86 o 0 2 0 0.30 0.85 0.34 o 1 2 0 739.39 618.08 23.00 o 2 2 0 688.42 652.54 12.28 o 3 2 0 11.52 11.64 0.80 o 4 2 0 89.11 92.84 1.70 o 5 2 0 557.18 542.86 7.97 o 6 2 0 781.84 795.99 12.09 o 7 2 0 674.05 700.27 8.66 o 8 2 0 28.65 29.15 0.57 o 9 2 0 0.13 0.19 0.21 o 1 3 0 32.96 25.97 0.78 o 2 3 0 375.82 393.40 7.50 o 3 3 0 58.90 74.44 1.38 o 4 3 0 150.83 140.86 2.48 o 5 3 0 32.86 40.44 0.84 o 6 3 0 325.19 335.80 6.56 o 7 3 0 1.55 2.72 1.50 o 8 3 0 0.40 0.41 0.13 o 0 4 0 32.85 37.58 2.05 o 1 4 0 179.74 195.71 4.74 o 2 4 0 2548.93 2505.54 39.84 o 3 4 0 692.46 677.25 11.57 o 4 4 0 3.00 1.37 0.37 o 5 4 0 206.82 219.29 3.91 o 6 4 0 9.37 8.35 0.46 o 7 4 0 13.83 14.49 0.47 o 8 4 0 40.29 43.16 0.86 o 1 5 0 53.78 35.87 0.83 o 2 5 0 546.21 532.64 8.66 o 3 5 0 507.32 486.64 8.00 o 4 5 0 31.02 28.27 0.87 o 5 5 0 373.81 373.46 7.34 o 6 5 0 40.89 44.68 0.77 o 7 5 0 1.97 2.12 0.20 o 8 5 0 16.46 17.31 0.47 o 0 6 0 319.04 267.07 9.34 o 1 6 0 140.80 158.61 3.26 o 2 6 0 126.69 114.46 2.42 o 3 6 0 3.50 6.62 0.29 o 4 6 0 187.72 191.47 4.43 o 5 6 0 9.69 9.18 0.48 o 6 6 0 4.27 4.06 0.29 o 7 6 0 14.90 17.03 0.43 o 1 7 0 20.46 19.33 0.65 o 2 7 0 369.54 395.03 7.37 o 3 7 0 346.78 340.69 6.35 o 4 7 0 49.76 48.88 1.20 o 5 7 0 114.74 100.09 1.67 o 6 7 0 13.24 13.79 0.40 o 7 7 0 5.58 4.65 0.27 o 0 8 0 152.59 153.87 4.09 o 1 8 0 3.46 3.22 0.31 o 2 8 0 0.45 1.15 0.41 o 3 8 0 296.44 271.68 6.66 o 4 8 0 33.52 38.22 1.71 o 5 8 0 20.89 29.82 0.94 o 6 8 0 16.93 16.89 0.59 o 1 9 0 18.80 16.13 0.51 o 2 9 0 44.98 46.38 1.12 o 3 9 0 11.96 9.75 0.81 o 4 9 0 0.22 0.92 0.51 o 5 9 0 21.39 18.77 0.89 o 0 10 0 101.50 102.22 2.21 o 1 10 0 1.11 1.38 0.23 o 2 10 0 78.52 80.08 1.82 o 3 10 0 244.52 230.51 5.06 o 4 10 0 94.67 88.94 5.46 o 1 11 0 148.37 151.23 3.67 o 2 11 0 0.09 0.69 0.28 o 3 11 0 33.40 33.16 1.03 o -9 0 1 28.60 26.56 1.44 o -7 0 1 137.27 140.45 2.74 o -5 0 1 1.37 4.25 0.64 o -3 0 1 4541.16 4117.75 151.13 o -1 0 1 3919.08 3052.66 152.22 o 1 0 1 1249.44 1120.50 35.73 o 3 0 1 663.69 594.05 13.89 o 5 0 1 132.18 131.23 3.31 o 7 0 1 1300.71 1347.94 25.84 o 9 0 1 12.42 12.29 0.83 o -9 1 1 5.64 4.84 0.43 o -8 1 1 357.49 367.53 5.03 o -7 1 1 154.64 164.82 2.23 o -6 1 1 357.66 349.47 5.59 o -5 1 1 270.16 283.46 4.50 o -4 1 1 7.40 3.23 0.26 o -3 1 1 117.61 125.11 2.31 o -2 1 1 0.66 1.50 0.16 o -1 1 1 2216.31 1927.43 50.44 o 0 1 1 2.56 2.93 0.15 o 1 1 1 2798.19 2564.74 87.39 o 2 1 1 10.19 9.46 0.26 o 3 1 1 61.71 68.00 1.52 o 4 1 1 532.59 525.50 8.18 o 5 1 1 50.61 46.94 0.98 o 6 1 1 58.44 57.92 1.40 o 7 1 1 3.03 4.18 0.24 o 8 1 1 173.77 176.29 6.43 o 9 1 1 56.46 50.97 1.58 o -9 2 1 82.65 82.94 2.02 o -8 2 1 12.29 12.69 0.38 o -7 2 1 82.35 84.27 1.32 o -6 2 1 433.39 435.90 6.50 o -5 2 1 612.78 662.19 9.66 o -4 2 1 578.21 607.79 9.06 o -3 2 1 622.27 600.60 11.12 o -2 2 1 0.14 0.37 0.11 o -1 2 1 1901.75 1684.69 39.89 o 0 2 1 191.88 194.52 4.75 o 2 2 1 1495.97 1576.91 27.88 o 3 2 1 64.13 80.75 1.43 o 4 2 1 2072.13 2053.75 31.52 o 5 2 1 8.89 10.10 0.40 o 6 2 1 356.15 382.62 8.34 o 7 2 1 686.67 699.11 9.04 o 8 2 1 1.42 1.44 0.26 o -8 3 1 0.01 0.55 0.19 o -7 3 1 148.53 153.13 1.96 o -6 3 1 713.25 720.03 13.60 o -5 3 1 398.47 430.68 6.79 o -4 3 1 185.70 188.49 3.11 o -3 3 1 568.92 603.06 10.60 o -2 3 1 170.51 152.37 3.50 o -1 3 1 876.69 789.38 14.20 o 0 3 1 1010.57 942.88 17.46 o 1 3 1 106.85 117.66 2.19 o 2 3 1 2896.74 2905.50 52.30 o 3 3 1 140.03 139.99 2.14 o 4 3 1 5.52 2.84 0.24 o 5 3 1 87.60 94.85 1.95 o 6 3 1 310.46 310.76 4.18 o 7 3 1 45.54 48.51 0.87 o 8 3 1 202.65 203.89 4.18 o -8 4 1 10.17 12.98 0.57 o -7 4 1 100.45 98.63 1.50 o -6 4 1 263.05 276.14 3.35 o -5 4 1 829.69 862.19 15.40 o -4 4 1 9.35 10.39 0.53 o -3 4 1 648.72 683.22 10.86 o -2 4 1 352.96 360.99 5.52 o -1 4 1 84.13 103.77 2.79 o 0 4 1 381.13 397.34 9.74 o 1 4 1 205.12 196.42 4.06 o 2 4 1 1034.77 1122.92 17.34 o 3 4 1 93.57 90.74 1.76 o 4 4 1 329.48 311.07 5.33 o 5 4 1 164.00 178.96 3.42 o 6 4 1 158.56 163.02 2.14 o 7 4 1 1.25 1.53 0.18 o 8 4 1 5.64 5.43 0.42 o -8 5 1 1.92 2.09 0.17 o -7 5 1 151.72 152.40 2.27 o -6 5 1 60.53 62.79 0.99 o -5 5 1 96.57 96.82 1.81 o -4 5 1 50.21 57.45 1.06 o -3 5 1 428.44 389.08 6.82 o -2 5 1 3.32 0.94 0.16 o -1 5 1 530.26 577.19 10.90 o 0 5 1 582.08 534.98 11.44 o 1 5 1 417.96 443.44 7.83 o 2 5 1 484.41 503.12 8.22 o 3 5 1 713.37 729.27 13.23 o 4 5 1 166.78 174.05 3.14 o 5 5 1 106.41 111.43 2.49 o 6 5 1 137.84 132.17 1.79 o 7 5 1 184.58 187.86 2.71 o 8 5 1 29.52 29.48 0.82 o -7 6 1 0.02 0.56 0.18 o -6 6 1 0.43 0.42 0.18 o -5 6 1 54.16 52.52 0.96 o -4 6 1 66.61 67.82 2.09 o -3 6 1 697.09 727.67 12.17 o -2 6 1 424.45 417.13 7.59 o -1 6 1 1107.43 1067.51 21.42 o 0 6 1 765.58 734.24 15.20 o 1 6 1 0.04 0.41 0.18 o 2 6 1 54.33 48.67 0.97 o 3 6 1 1.61 2.50 0.27 o 4 6 1 155.41 138.64 2.60 o 5 6 1 0.07 0.42 0.16 o 6 6 1 39.80 45.18 0.85 o 7 6 1 38.73 38.98 1.25 o -7 7 1 2.61 1.86 0.24 o -6 7 1 167.98 181.75 3.28 o -5 7 1 9.70 10.00 0.57 o -4 7 1 6.03 7.50 0.55 o -3 7 1 129.51 140.20 2.69 o -2 7 1 365.83 363.52 6.45 o -1 7 1 72.96 69.84 1.67 o 0 7 1 339.85 334.59 6.10 o 1 7 1 145.39 139.66 2.44 o 2 7 1 55.13 51.85 1.11 o 3 7 1 22.65 21.39 0.71 o 4 7 1 64.93 56.14 1.40 o 5 7 1 43.49 30.73 0.61 o 6 7 1 46.97 50.03 0.89 o 7 7 1 6.92 4.78 0.22 o -6 8 1 83.03 75.92 1.50 o -5 8 1 76.25 85.11 2.38 o -4 8 1 28.08 28.33 0.92 o -3 8 1 39.78 35.30 0.74 o -2 8 1 1.45 1.34 0.33 o -1 8 1 8.99 10.39 0.53 o 0 8 1 130.21 128.23 2.49 o 1 8 1 104.95 100.06 2.04 o 2 8 1 4.68 4.45 0.38 o 3 8 1 101.36 103.55 4.21 o 4 8 1 815.93 775.17 14.67 o 5 8 1 120.20 119.72 2.76 o 6 8 1 37.59 39.18 0.86 o -5 9 1 68.32 73.73 2.31 o -4 9 1 79.65 73.13 2.17 o -3 9 1 4.60 4.04 0.44 o -2 9 1 575.34 597.30 9.37 o -1 9 1 184.14 176.72 2.76 o 0 9 1 159.74 163.06 4.00 o 1 9 1 66.12 67.39 1.30 o 2 9 1 4.49 5.58 0.42 o 3 9 1 10.86 10.93 0.80 o 4 9 1 7.74 9.25 0.58 o 5 9 1 0.77 1.45 0.21 o -4 10 1 10.51 8.00 0.59 o -3 10 1 169.25 164.55 3.69 o -2 10 1 15.25 14.57 0.53 o -1 10 1 421.37 447.96 6.83 o 0 10 1 580.65 608.74 8.06 o 1 10 1 9.68 8.75 0.45 o 2 10 1 12.62 12.83 0.68 o 3 10 1 18.00 18.10 0.75 o 4 10 1 53.69 44.14 1.60 o -3 11 1 0.26 0.17 0.26 o -2 11 1 24.23 24.45 0.89 o -1 11 1 2.83 3.86 0.42 o 0 11 1 27.22 27.94 0.89 o 1 11 1 219.90 227.08 7.32 o 2 11 1 5.41 5.63 0.45 o 3 11 1 109.91 113.11 3.79 o -8 0 2 8.57 8.50 0.46 o -6 0 2 1.09 1.44 0.31 o -4 0 2 5482.78 5488.52 103.45 o -2 0 2 9.92 10.88 0.45 o 0 0 2 402.57 387.80 12.38 o 2 0 2 7.37 12.82 0.47 o 4 0 2 8.21 10.14 0.70 o 6 0 2 0.84 1.27 0.45 o 8 0 2 2688.56 2712.08 98.63 o -9 1 2 108.88 100.61 1.90 o -8 1 2 0.79 0.72 0.16 o -7 1 2 0.24 0.46 0.17 o -6 1 2 13.46 14.80 0.48 o -5 1 2 71.35 71.95 1.24 o -4 1 2 401.41 446.85 7.05 o -3 1 2 2.46 2.84 0.20 o -2 1 2 554.82 528.33 10.22 o -1 1 2 392.07 340.20 7.08 o 0 1 2 1670.02 1683.35 37.82 o 1 1 2 3574.93 3286.79 62.12 o 2 1 2 1117.75 1060.89 16.83 o 3 1 2 908.36 953.08 19.34 o 4 1 2 36.63 23.15 0.56 o 5 1 2 30.36 29.43 0.87 o 6 1 2 0.42 0.61 0.29 o 7 1 2 192.96 200.06 3.91 o 8 1 2 346.26 342.18 11.09 o -9 2 2 72.13 74.66 1.52 o -8 2 2 308.93 308.58 4.52 o -7 2 2 10.41 11.48 0.43 o -6 2 2 33.63 32.71 0.77 o -5 2 2 10.99 14.20 0.45 o -4 2 2 36.97 42.09 0.83 o -3 2 2 74.94 77.09 1.34 o -2 2 2 769.57 713.27 12.31 o -1 2 2 189.76 164.31 3.27 o 0 2 2 331.24 332.04 5.89 o 2 2 2 48.26 55.94 1.43 o 3 2 2 1499.76 1561.39 25.09 o 4 2 2 8.10 12.48 0.39 o 5 2 2 198.89 196.05 3.67 o 6 2 2 13.62 15.30 0.70 o 7 2 2 14.25 13.10 0.52 o 8 2 2 13.86 15.07 0.80 o -8 3 2 0.06 0.38 0.16 o -7 3 2 95.35 100.27 1.37 o -6 3 2 1923.65 1901.32 32.41 o -5 3 2 14.59 18.32 0.55 o -4 3 2 84.16 73.86 1.78 o -3 3 2 0.32 2.96 0.23 o -2 3 2 3709.27 3381.08 62.95 o -1 3 2 753.32 750.43 13.58 o 0 3 2 577.57 527.18 9.28 o 1 3 2 332.14 346.55 6.61 o 2 3 2 1585.10 1667.35 30.25 o 3 3 2 68.31 74.92 1.49 o 4 3 2 694.96 683.71 12.14 o 6 3 2 0.08 1.97 0.52 o 7 3 2 62.39 62.60 1.22 o 8 3 2 58.65 58.11 1.56 o -8 4 2 39.38 42.70 0.85 o -7 4 2 0.17 0.41 0.17 o -6 4 2 1111.07 1133.95 13.01 o -5 4 2 802.92 799.86 11.65 o -4 4 2 116.93 131.73 2.14 o -3 4 2 70.04 62.63 1.16 o -2 4 2 168.54 172.55 4.56 o 0 4 2 488.70 457.99 8.96 o 1 4 2 469.90 474.92 8.10 o 2 4 2 337.95 298.09 4.93 o 3 4 2 26.36 34.24 0.89 o 4 4 2 104.63 95.90 2.00 o 5 4 2 582.68 569.05 11.17 o 6 4 2 334.52 323.13 4.15 o 7 4 2 0.26 0.48 0.16 o 8 4 2 25.73 22.18 0.96 o -8 5 2 12.33 14.85 0.40 o -7 5 2 36.97 38.78 0.72 o -6 5 2 160.18 168.11 2.15 o -5 5 2 3.66 7.52 0.90 o -4 5 2 101.72 92.92 1.61 o -3 5 2 219.76 206.65 4.03 o -2 5 2 166.12 165.39 3.44 o -1 5 2 134.77 130.92 3.91 o 0 5 2 392.74 377.54 8.90 o 1 5 2 1015.52 1058.98 18.63 o 2 5 2 126.70 155.32 2.96 o 3 5 2 639.29 695.42 11.54 o 4 5 2 223.20 227.60 4.34 o 5 5 2 22.33 23.22 0.54 o 6 5 2 63.30 54.57 1.07 o 7 5 2 5.66 5.82 0.23 o 8 5 2 23.66 24.30 1.25 o -7 6 2 0.24 0.58 0.18 o -6 6 2 479.52 486.05 7.35 o -5 6 2 227.24 227.94 4.00 o -4 6 2 157.19 165.16 2.87 o -3 6 2 192.16 189.36 3.06 o -2 6 2 25.61 29.13 0.82 o -1 6 2 732.89 689.78 21.48 o 0 6 2 242.38 246.67 8.59 o 1 6 2 59.02 51.36 3.24 o 2 6 2 48.86 55.14 1.28 o 3 6 2 44.38 45.38 1.33 o 4 6 2 66.17 75.98 1.88 o 5 6 2 37.09 29.36 0.67 o 6 6 2 45.32 53.96 1.02 o 7 6 2 167.29 163.03 2.87 o -7 7 2 10.95 12.07 0.49 o -6 7 2 53.59 59.63 1.47 o -5 7 2 35.53 36.02 1.01 o -4 7 2 219.02 234.92 3.72 o -3 7 2 169.72 176.58 3.09 o -2 7 2 18.53 21.19 0.67 o -1 7 2 4.95 3.34 0.39 o 0 7 2 204.38 186.02 3.88 o 1 7 2 192.98 186.49 4.82 o 2 7 2 58.69 52.35 1.09 o 3 7 2 396.14 394.31 9.20 o 4 7 2 29.45 29.44 0.65 o 5 7 2 13.30 11.41 0.48 o 6 7 2 74.85 77.83 1.70 o 7 7 2 7.06 7.47 0.46 o -6 8 2 43.35 49.03 1.47 o -5 8 2 1.39 1.51 0.35 o -4 8 2 150.96 144.27 3.45 o -3 8 2 3.77 4.02 0.31 o -2 8 2 77.58 75.88 1.56 o -1 8 2 23.41 17.25 0.70 o 0 8 2 607.59 608.63 10.92 o 1 8 2 186.96 176.60 3.57 o 2 8 2 43.04 42.79 1.10 o 3 8 2 47.78 43.20 1.78 o 4 8 2 72.21 57.33 1.56 o 5 8 2 101.63 90.82 1.82 o 6 8 2 15.32 14.62 0.44 o -5 9 2 51.44 52.12 2.50 o -4 9 2 57.00 56.68 2.73 o -3 9 2 4.30 4.93 0.46 o -2 9 2 24.96 22.36 0.69 o -1 9 2 26.48 30.24 0.77 o 0 9 2 246.31 244.42 6.52 o 1 9 2 21.83 22.38 0.60 o 2 9 2 78.97 82.95 3.74 o 3 9 2 26.15 20.42 1.98 o 4 9 2 22.23 28.37 1.64 o 5 9 2 28.37 27.65 0.87 o -4 10 2 34.87 31.71 1.67 o -3 10 2 19.22 22.33 1.01 o -2 10 2 44.60 44.32 0.98 o -1 10 2 477.34 492.06 7.47 o 0 10 2 739.40 771.54 11.35 o 1 10 2 6.09 5.11 0.50 o 2 10 2 0.21 0.33 0.34 o 3 10 2 5.98 6.00 0.58 o 4 10 2 129.45 118.77 2.84 o -3 11 2 76.48 74.76 3.53 o -2 11 2 79.22 82.29 4.70 o -1 11 2 638.85 700.23 24.96 o 0 11 2 0.81 1.17 0.36 o 1 11 2 52.23 52.21 1.57 o 2 11 2 28.94 27.31 1.17 o -9 0 3 0.43 0.31 0.18 o -7 0 3 583.69 550.90 8.97 o -5 0 3 133.84 145.30 3.02 o -3 0 3 1784.74 1844.87 44.90 o -1 0 3 612.30 546.63 13.93 o 1 0 3 5.63 4.13 0.29 o 3 0 3 640.55 653.79 16.98 o 5 0 3 1392.83 1400.39 60.70 o -9 1 3 18.03 20.32 0.56 o -8 1 3 1.13 0.84 0.17 o -7 1 3 226.12 231.28 2.81 o -6 1 3 103.32 102.38 1.82 o -5 1 3 133.94 120.82 1.68 o -4 1 3 313.94 314.98 4.83 o -3 1 3 448.08 391.24 6.24 o -2 1 3 243.32 289.48 5.02 o -1 1 3 0.47 3.36 0.21 o 0 1 3 4490.45 4163.20 77.31 o 1 1 3 822.17 857.53 16.05 o 2 1 3 2313.03 2250.78 39.26 o 3 1 3 3.30 6.86 0.30 o 4 1 3 66.78 69.07 1.69 o 5 1 3 78.62 85.52 2.92 o 6 1 3 16.25 15.96 1.05 o 7 1 3 172.38 178.00 7.21 o -8 2 3 57.31 54.64 1.00 o -7 2 3 0.28 0.59 0.18 o -6 2 3 0.00 0.54 0.25 o -5 2 3 753.94 762.26 9.49 o -4 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