#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/53/2205305.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_2205305_Fobs loop_ _publ_author_name 'Schollmeyer, Dieter' 'Peifer, Christian' 'Dannhardt, Gerd' _publ_section_title ; Methyl [4-methoxy-3-(methylsulfonyloxy)benzoyl]formate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o583 _journal_page_last o584 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 105.221 _cell_angle_beta 98.919 _cell_angle_gamma 116.400 _cell_length_a 8.4530 _cell_length_b 8.6560 _cell_length_c 10.7923 _exptl_crystal_F_000 300.00 _reflns_d_resolution_high 0.8208 _[local]_cod_data_source_file lh6359Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cp80 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 121.31 _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' 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 0 351.18 360.09 3.87 o 2 0 0 384.59 401.75 4.56 o 3 0 0 2.85 2.18 0.18 o 4 0 0 9.80 10.41 0.48 o 5 0 0 222.44 208.10 3.50 o 6 0 0 342.71 341.35 5.32 o 7 0 0 12.29 10.88 0.66 o 8 0 0 1.74 1.89 0.34 o -9 1 0 0.22 0.23 0.20 o -8 1 0 15.93 15.99 0.78 o -7 1 0 35.87 32.29 1.12 o -6 1 0 12.09 13.87 0.72 o -5 1 0 0.64 0.51 0.23 o -4 1 0 257.29 258.83 3.58 o -3 1 0 1055.55 1298.34 13.80 o -2 1 0 365.63 430.10 4.81 o -1 1 0 1633.20 1910.39 27.97 o 0 1 0 565.72 506.12 28.83 o 1 1 0 2742.05 2755.20 41.44 o 2 1 0 191.27 200.33 2.72 o 3 1 0 1516.86 1655.10 17.79 o 4 1 0 351.74 351.34 4.94 o 5 1 0 169.63 172.63 3.28 o 6 1 0 118.88 120.64 2.80 o 7 1 0 0.12 0.17 0.33 o 8 1 0 6.24 6.21 0.42 o -9 2 0 0.94 0.74 0.26 o -8 2 0 3.75 3.89 0.43 o -7 2 0 88.83 91.66 2.32 o -6 2 0 6.15 8.87 0.52 o -5 2 0 29.76 37.39 1.17 o -4 2 0 168.33 185.79 2.81 o -3 2 0 804.25 866.01 9.54 o -2 2 0 484.19 540.30 6.07 o -1 2 0 56.41 82.41 1.29 o 0 2 0 5507.02 5538.74 290.51 o 1 2 0 1614.72 1620.44 17.11 o 2 2 0 118.27 116.48 2.06 o 3 2 0 245.90 262.54 3.95 o 4 2 0 378.92 379.96 5.55 o 5 2 0 30.81 33.39 1.16 o 6 2 0 73.62 69.03 2.03 o 7 2 0 0.98 0.89 0.25 o -9 3 0 0.20 0.18 0.20 o -8 3 0 1.57 1.81 0.35 o -7 3 0 1.77 2.89 0.42 o -6 3 0 75.71 70.79 1.86 o -5 3 0 0.50 1.05 0.23 o -4 3 0 592.06 614.77 7.39 o -3 3 0 8.71 12.58 0.47 o -2 3 0 657.45 787.98 8.80 o -1 3 0 54.68 43.79 1.02 o 0 3 0 34.66 23.97 2.14 o 1 3 0 0.48 2.82 0.27 o 2 3 0 10.17 8.12 0.49 o 3 3 0 67.25 65.77 1.82 o 4 3 0 0.24 1.33 0.31 o 5 3 0 14.59 15.26 0.80 o 6 3 0 28.52 24.67 0.95 o -10 4 0 1.91 1.69 0.24 o -9 4 0 1.48 1.89 0.31 o -8 4 0 21.99 17.70 0.82 o -7 4 0 113.29 118.74 2.73 o -6 4 0 5.24 8.24 0.56 o -5 4 0 604.33 595.13 7.62 o -4 4 0 44.82 61.65 1.54 o -3 4 0 854.51 1046.50 11.80 o -2 4 0 72.91 72.35 1.57 o -1 4 0 1.76 4.94 0.35 o 0 4 0 92.26 72.71 6.95 o 1 4 0 0.80 0.89 0.28 o 2 4 0 0.39 0.75 0.25 o 3 4 0 0.07 0.76 0.26 o 4 4 0 4.46 4.57 0.48 o 5 4 0 10.30 10.17 0.58 o 6 4 0 0.63 0.72 0.23 o -10 5 0 5.20 6.03 0.42 o -9 5 0 4.44 3.48 0.42 o -8 5 0 3.12 3.73 0.47 o -7 5 0 99.78 100.55 2.53 o -6 5 0 486.79 460.78 6.61 o -5 5 0 317.17 357.21 5.30 o -4 5 0 397.04 478.81 6.43 o -3 5 0 74.83 84.71 1.95 o -2 5 0 181.56 187.93 3.19 o -1 5 0 1073.04 1220.16 13.96 o 0 5 0 433.71 412.26 35.21 o 1 5 0 14.59 11.33 0.66 o 2 5 0 59.40 54.26 1.49 o 3 5 0 26.55 26.25 1.02 o 4 5 0 0.96 1.70 0.30 o 5 5 0 3.65 3.73 0.35 o -10 6 0 2.75 2.24 0.30 o -9 6 0 0.11 0.04 0.26 o -8 6 0 6.04 3.19 0.45 o -7 6 0 83.85 91.40 2.42 o -6 6 0 37.60 39.28 1.28 o -5 6 0 550.17 600.78 8.12 o -4 6 0 99.09 94.34 2.29 o -3 6 0 14.38 11.24 0.65 o -2 6 0 193.71 201.34 3.64 o -1 6 0 404.21 431.44 6.25 o 0 6 0 162.16 157.83 15.84 o 1 6 0 3.77 2.19 0.43 o 2 6 0 37.09 35.50 1.20 o 3 6 0 7.72 11.34 0.63 o 4 6 0 3.60 4.54 0.33 o -9 7 0 1.62 1.69 0.30 o -8 7 0 4.78 5.66 0.51 o -7 7 0 63.86 66.58 2.04 o -6 7 0 80.51 90.86 2.43 o -5 7 0 130.97 150.34 3.25 o -4 7 0 36.95 43.80 1.34 o -3 7 0 19.10 17.28 0.82 o -2 7 0 175.74 173.63 3.48 o -1 7 0 147.47 172.36 3.52 o 0 7 0 30.91 27.46 4.70 o 1 7 0 8.65 8.15 0.63 o 2 7 0 24.46 25.49 0.88 o -9 8 0 4.71 3.38 0.35 o -8 8 0 3.12 3.70 0.42 o -7 8 0 6.69 7.69 0.58 o -6 8 0 10.90 12.74 0.72 o -5 8 0 217.97 233.18 4.27 o -4 8 0 0.89 0.74 0.36 o -3 8 0 1.75 1.91 0.38 o -2 8 0 32.82 32.61 1.13 o -1 8 0 48.78 49.34 1.36 o 0 8 0 8.80 8.38 0.98 o 1 8 0 8.75 6.59 0.42 o -8 9 0 0.05 0.59 0.22 o -7 9 0 8.56 9.91 0.55 o -6 9 0 18.66 15.47 0.72 o -5 9 0 3.62 1.90 0.39 o -4 9 0 9.96 10.74 0.62 o -3 9 0 5.56 5.40 0.48 o -2 9 0 56.42 66.23 1.72 o -1 9 0 16.10 17.41 0.69 o -6 10 0 26.18 28.01 0.80 o -5 10 0 21.17 20.96 0.72 o -4 10 0 0.22 0.48 0.15 o 3 -10 1 0.92 1.72 0.23 o 4 -10 1 14.61 15.64 0.62 o 5 -10 1 0.05 0.16 0.27 o 6 -10 1 0.73 0.76 0.22 o 7 -10 1 36.09 37.46 1.11 o 0 -9 1 4.73 4.80 0.61 o 1 -9 1 9.06 10.31 0.54 o 2 -9 1 0.33 0.04 0.33 o 3 -9 1 82.70 90.91 2.24 o 4 -9 1 3.32 2.77 0.40 o 5 -9 1 15.96 19.12 0.83 o 6 -9 1 43.31 47.77 1.31 o 7 -9 1 3.43 3.87 0.42 o 8 -9 1 9.55 10.25 0.52 o -1 -8 1 78.11 73.77 1.84 o 0 -8 1 0.09 0.60 0.18 o 1 -8 1 3.12 3.38 0.45 o 2 -8 1 41.82 45.41 1.33 o 3 -8 1 57.23 60.63 1.62 o 4 -8 1 506.51 499.30 7.22 o 5 -8 1 110.89 111.87 2.73 o 6 -8 1 6.74 7.97 0.60 o 7 -8 1 39.43 41.06 1.29 o 8 -8 1 1.47 0.73 0.27 o 9 -8 1 0.54 1.04 0.28 o -3 -7 1 0.59 0.97 0.21 o -2 -7 1 17.33 15.97 0.71 o -1 -7 1 0.09 0.70 0.26 o 0 -7 1 14.26 16.73 2.71 o 1 -7 1 52.25 59.43 1.87 o 2 -7 1 188.70 212.62 3.92 o 3 -7 1 309.99 314.01 5.11 o 4 -7 1 21.45 19.71 0.91 o 5 -7 1 156.51 158.00 3.34 o 6 -7 1 80.57 87.67 2.39 o 7 -7 1 75.18 85.80 2.35 o 8 -7 1 60.41 57.60 1.53 o 9 -7 1 5.87 5.98 0.45 o -4 -6 1 4.85 4.38 0.36 o -3 -6 1 3.06 2.97 0.41 o -2 -6 1 6.85 4.62 0.58 o -1 -6 1 76.34 71.44 2.06 o 0 -6 1 64.92 60.11 7.28 o 1 -6 1 39.88 44.78 1.27 o 2 -6 1 306.96 339.62 5.13 o 3 -6 1 111.23 111.83 2.51 o 4 -6 1 126.48 126.98 2.74 o 5 -6 1 1.35 1.77 0.41 o 6 -6 1 126.99 138.23 3.04 o 7 -6 1 153.76 149.54 3.22 o 8 -6 1 93.97 98.74 2.50 o 9 -6 1 31.75 32.76 1.09 o -5 -5 1 7.72 6.61 0.46 o -4 -5 1 4.74 4.83 0.46 o -3 -5 1 31.33 30.95 1.11 o -2 -5 1 31.33 28.47 1.05 o -1 -5 1 2.61 3.52 0.42 o 0 -5 1 162.64 171.70 17.22 o 1 -5 1 33.67 37.02 1.02 o 2 -5 1 1.10 2.01 0.29 o 3 -5 1 169.51 163.34 2.90 o 4 -5 1 0.81 1.86 0.39 o 5 -5 1 91.33 114.16 2.49 o 6 -5 1 377.12 418.07 6.15 o 7 -5 1 25.02 31.78 1.13 o 8 -5 1 21.17 18.73 0.88 o 9 -5 1 13.59 15.77 0.75 o 10 -5 1 13.77 15.77 0.61 o -6 -4 1 2.34 2.04 0.27 o -5 -4 1 17.37 15.76 0.78 o -4 -4 1 18.06 16.40 0.82 o -3 -4 1 70.44 67.85 1.94 o -2 -4 1 10.94 9.56 0.58 o -1 -4 1 663.98 635.82 7.91 o 0 -4 1 554.47 543.63 51.39 o 1 -4 1 164.86 172.24 2.74 o 2 -4 1 747.13 755.52 8.76 o 3 -4 1 41.91 36.31 1.09 o 4 -4 1 369.55 511.22 6.50 o 5 -4 1 2.86 4.13 0.41 o 6 -4 1 127.60 131.59 2.77 o 7 -4 1 37.18 38.96 1.24 o 8 -4 1 55.61 62.63 1.95 o 9 -4 1 0.29 0.57 0.21 o -7 -3 1 11.36 11.42 0.55 o -6 -3 1 3.18 4.22 0.43 o -5 -3 1 24.90 23.23 0.99 o -4 -3 1 47.37 46.30 1.32 o -3 -3 1 115.75 122.74 2.54 o -2 -3 1 1439.78 1406.38 15.61 o -1 -3 1 16.21 19.92 0.62 o 0 -3 1 376.39 385.00 32.40 o 1 -3 1 267.09 251.22 3.30 o 2 -3 1 209.84 197.89 2.76 o 3 -3 1 1205.84 1417.63 15.26 o 4 -3 1 507.57 599.94 7.24 o 5 -3 1 0.17 1.51 0.23 o 6 -3 1 89.43 101.18 2.32 o 7 -3 1 177.26 177.26 3.46 o 8 -3 1 3.66 4.74 0.41 o 9 -3 1 6.10 6.41 0.48 o -7 -2 1 0.15 0.42 0.21 o -6 -2 1 5.05 4.79 0.46 o -5 -2 1 160.62 145.79 3.09 o -4 -2 1 3.36 4.83 0.41 o -3 -2 1 155.25 141.06 2.53 o -2 -2 1 1.14 2.10 0.22 o -1 -2 1 2914.78 2904.69 49.09 o 0 -2 1 4309.16 4467.97 309.50 o 1 -2 1 2046.04 2247.36 36.49 o 2 -2 1 1771.06 2128.50 36.77 o 3 -2 1 1718.49 2219.13 23.14 o 4 -2 1 12.93 17.07 0.58 o 5 -2 1 105.04 132.92 2.49 o 6 -2 1 275.87 282.30 4.47 o 7 -2 1 8.19 8.96 0.61 o 8 -2 1 3.77 3.46 0.41 o 9 -2 1 13.48 12.17 0.61 o -8 -1 1 13.86 14.45 0.67 o -7 -1 1 3.02 3.19 0.38 o -6 -1 1 0.01 0.10 0.37 o -5 -1 1 1.85 2.21 0.36 o -4 -1 1 107.98 90.05 1.95 o -3 -1 1 0.68 4.67 0.31 o -2 -1 1 2427.25 2491.19 43.45 o -1 -1 1 1.43 0.94 0.13 o 0 -1 1 30.65 32.63 2.87 o 1 -1 1 3515.99 3894.38 50.31 o 2 -1 1 2096.84 2403.00 38.26 o 3 -1 1 391.40 385.48 4.68 o 4 -1 1 268.02 261.97 3.71 o 5 -1 1 212.13 194.49 3.29 o 6 -1 1 522.61 516.19 7.09 o 7 -1 1 8.21 7.97 0.57 o 8 -1 1 62.52 60.86 1.77 o -8 0 1 18.58 17.44 0.78 o -7 0 1 27.42 26.37 1.03 o -6 0 1 113.46 112.35 2.56 o -5 0 1 632.62 644.42 8.06 o -4 0 1 92.42 101.15 1.91 o -3 0 1 85.89 80.33 1.45 o -2 0 1 765.10 735.39 7.93 o -1 0 1 4101.40 3657.15 47.84 o 0 0 1 652.06 478.10 3.53 o 1 0 1 2744.09 2686.37 37.82 o 2 0 1 165.25 150.73 2.09 o 3 0 1 152.30 131.96 2.14 o 4 0 1 102.60 117.64 2.24 o 5 0 1 0.11 0.42 0.24 o 6 0 1 109.23 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1.23 o -8 3 1 33.50 34.78 1.15 o -7 3 1 4.50 5.05 0.52 o -6 3 1 2.70 4.42 0.39 o -5 3 1 134.28 128.53 2.48 o -4 3 1 147.54 132.44 2.36 o -3 3 1 278.62 300.06 4.00 o -2 3 1 79.59 91.46 1.64 o -1 3 1 14.99 16.09 0.51 o 0 3 1 159.73 151.42 7.94 o 1 3 1 568.21 500.89 6.31 o 2 3 1 11.43 8.38 0.51 o 3 3 1 88.34 87.61 2.19 o 4 3 1 0.96 1.46 0.38 o 5 3 1 0.65 0.68 0.34 o 6 3 1 1.12 1.42 0.27 o -10 4 1 42.08 36.81 1.16 o -9 4 1 41.52 47.84 1.32 o -8 4 1 68.53 71.26 2.10 o -7 4 1 4.36 4.37 0.49 o -6 4 1 3.65 2.56 0.48 o -5 4 1 301.46 281.23 4.36 o -4 4 1 41.96 41.18 1.26 o -3 4 1 833.01 962.90 11.02 o -2 4 1 1154.46 1179.98 13.15 o -1 4 1 451.51 479.87 6.10 o 0 4 1 25.47 27.52 3.33 o 1 4 1 352.94 323.33 4.82 o 2 4 1 60.07 55.95 1.74 o 3 4 1 15.72 14.62 0.77 o 4 4 1 0.27 1.18 0.29 o 5 4 1 20.27 19.46 0.79 o -10 5 1 12.84 13.82 0.63 o -9 5 1 6.89 8.98 0.59 o -8 5 1 46.26 41.02 1.30 o -7 5 1 3.03 1.92 0.41 o -6 5 1 26.17 23.57 0.94 o -5 5 1 126.05 115.71 2.58 o -4 5 1 102.75 123.01 2.53 o -3 5 1 299.94 326.38 4.78 o -2 5 1 567.14 625.33 7.91 o -1 5 1 15.91 23.84 0.85 o 0 5 1 329.34 324.98 34.26 o 1 5 1 183.98 161.31 3.26 o 2 5 1 28.58 30.49 1.13 o 3 5 1 5.74 3.78 0.51 o 4 5 1 1.59 2.21 0.33 o -10 6 1 33.95 28.20 0.90 o -9 6 1 2.20 3.15 0.38 o -8 6 1 18.73 14.13 0.78 o -7 6 1 0.10 0.16 0.43 o -6 6 1 11.34 9.98 0.67 o -5 6 1 242.59 257.63 4.43 o -4 6 1 437.11 480.86 6.78 o -3 6 1 132.07 143.05 2.95 o -2 6 1 13.66 15.14 0.76 o -1 6 1 58.15 60.59 1.89 o 0 6 1 41.09 40.75 3.88 o 1 6 1 386.26 360.38 5.69 o 2 6 1 77.56 74.15 2.08 o 3 6 1 1.18 1.10 0.24 o -9 7 1 13.02 12.28 0.66 o -8 7 1 15.68 12.37 0.74 o -7 7 1 9.58 8.13 0.59 o -6 7 1 0.39 0.51 0.30 o -5 7 1 131.03 135.19 3.06 o -4 7 1 8.33 9.60 0.69 o -3 7 1 93.58 99.09 2.53 o -2 7 1 6.90 7.84 0.63 o -1 7 1 57.42 61.09 1.62 o 0 7 1 69.92 72.18 8.98 o 1 7 1 16.77 14.96 0.72 o 2 7 1 3.11 3.09 0.33 o -9 8 1 1.22 0.77 0.22 o -8 8 1 9.98 11.96 0.63 o -7 8 1 6.43 7.18 0.57 o -6 8 1 12.27 12.12 0.69 o -5 8 1 2.19 2.08 0.43 o -4 8 1 8.99 10.71 0.66 o -3 8 1 10.03 11.47 0.69 o -2 8 1 20.14 21.79 0.90 o -1 8 1 5.72 5.88 0.53 o 0 8 1 2.61 3.32 0.26 o -8 9 1 1.14 0.52 0.25 o -7 9 1 1.10 0.55 0.25 o -6 9 1 24.99 23.01 0.85 o -5 9 1 3.80 3.61 0.39 o -4 9 1 31.68 36.33 1.09 o -3 9 1 45.99 55.08 1.60 o -2 9 1 8.79 9.68 0.52 o 3 -10 2 1.73 2.00 0.26 o 4 -10 2 21.74 20.03 0.76 o 5 -10 2 92.19 90.62 2.01 o 6 -10 2 24.55 21.60 0.77 o 7 -10 2 0.69 0.60 0.22 o 0 -9 2 2.16 1.82 0.20 o 1 -9 2 0.40 0.07 0.31 o 2 -9 2 7.91 7.81 0.54 o 3 -9 2 0.05 -0.35 0.35 o 4 -9 2 32.31 32.51 1.13 o 5 -9 2 189.74 189.37 3.59 o 6 -9 2 7.38 6.78 0.59 o 7 -9 2 1.02 1.15 0.29 o 8 -9 2 4.20 3.28 0.33 o -2 -8 2 11.84 11.51 0.50 o -1 -8 2 4.48 3.01 0.39 o 0 -8 2 2.47 3.07 0.27 o 1 -8 2 24.87 25.87 1.02 o 2 -8 2 6.04 5.51 0.55 o 3 -8 2 22.02 19.64 0.91 o 4 -8 2 43.39 44.92 1.41 o 5 -8 2 90.05 88.61 2.39 o 6 -8 2 29.07 30.29 1.13 o 7 -8 2 5.38 3.47 0.44 o 8 -8 2 38.04 39.83 1.16 o 9 -8 2 10.77 9.04 0.52 o -3 -7 2 14.27 12.44 0.57 o -2 -7 2 109.01 102.20 2.42 o 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