#------------------------------------------------------------------------------ #$Date: 2010-01-22 14:33:52 +0200 (Fri, 22 Jan 2010) $ #$Revision: 960 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224489.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_2224489_Fobs loop_ _publ_author_name 'Qian, Shao-Song' 'Cui, Hong-You' _publ_section_title ; 4-(Methylsulfonyl)benzaldehyde ; _journal_coeditor_code WN2364 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3029 _journal_volume 65 _journal_year 2009 _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 90.070 _cell_angle_gamma 90.000 _cell_length_a 6.1280 _cell_length_b 8.0400 _cell_length_c 16.7340 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.8338 _[local]_cod_data_source_file wn2364Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' X in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 134.08 _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 1554.36 1625.46 16.24 o 2 0 0 2289.25 2095.14 26.18 o 3 0 0 721.10 851.07 4.99 o 4 0 0 114.95 151.93 2.62 o 5 0 0 62.40 59.04 2.10 o 6 0 0 482.57 466.65 5.85 o 7 0 0 18.34 12.72 1.87 o 1 1 0 366.99 378.20 2.04 o 2 1 0 465.06 520.91 3.17 o 3 1 0 423.63 482.83 3.84 o 4 1 0 15.48 21.02 1.12 o 5 1 0 0.13 1.27 1.12 o 6 1 0 29.16 30.30 1.94 o 7 1 0 33.24 36.43 2.32 o 0 2 0 0.15 1.35 0.22 o 1 2 0 2864.36 2945.62 29.72 o 2 2 0 22.26 13.92 0.67 o 3 2 0 105.60 142.21 2.25 o 4 2 0 456.10 508.38 4.81 o 5 2 0 7.33 9.42 1.20 o 6 2 0 58.84 56.19 2.54 o 7 2 0 59.07 57.91 2.69 o 1 3 0 26.54 22.82 0.82 o 2 3 0 367.75 419.05 3.53 o 3 3 0 1347.29 1424.25 7.37 o 4 3 0 135.15 120.19 2.62 o 5 3 0 371.99 381.45 5.03 o 6 3 0 13.24 10.99 1.65 o 0 4 0 988.63 988.25 5.46 o 1 4 0 0.91 1.94 0.60 o 2 4 0 405.58 470.14 4.21 o 3 4 0 18.41 19.37 1.27 o 4 4 0 103.27 111.01 2.77 o 5 4 0 75.97 71.39 2.54 o 6 4 0 7.22 5.53 1.50 o 1 5 0 92.45 79.80 1.95 o 2 5 0 13.33 11.89 1.05 o 3 5 0 922.97 967.92 7.16 o 4 5 0 58.63 50.73 2.17 o 5 5 0 57.65 57.09 2.47 o 6 5 0 4.56 2.54 1.50 o 0 6 0 71.91 66.08 2.02 o 1 6 0 27.38 25.06 1.35 o 2 6 0 167.36 170.84 3.15 o 3 6 0 101.39 100.22 2.77 o 4 6 0 24.52 25.81 1.87 o 5 6 0 0.09 2.02 1.27 o 1 7 0 1.65 1.20 1.05 o 2 7 0 6.73 5.24 1.35 o 3 7 0 264.28 270.21 4.65 o 4 7 0 0.17 1.94 1.27 o 5 7 0 33.14 33.66 2.39 o 0 8 0 218.76 222.11 4.12 o 1 8 0 0.48 1.05 1.12 o 2 8 0 154.63 152.96 3.74 o 3 8 0 2.56 2.24 1.50 o 4 8 0 37.72 37.70 2.54 o 1 9 0 0.16 -1.05 1.57 o 2 9 0 35.76 35.38 2.32 o -7 1 1 12.38 13.54 1.80 o -6 1 1 285.89 282.40 4.65 o -5 1 1 82.34 78.28 2.32 o -4 1 1 354.37 358.02 3.90 o -3 1 1 231.58 250.59 2.78 o -2 1 1 24.94 39.58 0.90 o -1 1 1 2968.35 2819.23 24.93 o 0 1 1 687.70 637.23 8.43 o 1 1 1 2633.84 2603.26 23.81 o 2 1 1 345.40 377.54 2.71 o 3 1 1 0.76 5.46 0.60 o 4 1 1 105.67 107.67 2.25 o 5 1 1 655.03 634.31 6.02 o 6 1 1 5.37 10.92 1.57 o 7 1 1 107.83 100.51 3.52 o -7 2 1 24.38 29.84 2.32 o -6 2 1 101.24 98.79 3.07 o -5 2 1 22.45 17.35 1.57 o -4 2 1 241.89 276.87 3.60 o -3 2 1 188.42 173.78 2.47 o -2 2 1 2356.46 2386.44 31.63 o -1 2 1 5090.78 4911.12 39.73 o 0 2 1 2947.85 2858.27 19.26 o 1 2 1 5667.18 5905.35 43.77 o 2 2 1 98.75 82.40 1.42 o 3 2 1 39.55 42.05 1.27 o 4 2 1 17.96 16.46 1.12 o 5 2 1 0.53 -0.07 1.05 o 6 2 1 27.22 26.70 2.02 o 7 2 1 19.24 19.22 1.94 o -6 3 1 19.01 22.66 1.80 o -5 3 1 149.65 147.88 3.29 o -4 3 1 79.41 76.19 2.17 o -3 3 1 19.53 13.24 1.05 o -2 3 1 212.27 260.37 2.85 o -1 3 1 225.99 215.92 2.25 o 0 3 1 104.39 100.79 1.06 o 1 3 1 577.72 579.42 3.70 o 2 3 1 118.84 125.10 2.02 o 3 3 1 52.60 60.84 1.72 o 4 3 1 50.73 58.66 2.02 o 5 3 1 159.26 165.27 3.44 o 6 3 1 13.78 16.53 1.72 o -6 4 1 34.41 33.66 2.17 o -5 4 1 8.02 7.63 1.42 o -4 4 1 239.96 254.74 3.82 o -3 4 1 345.92 367.08 4.13 o -2 4 1 38.90 31.50 1.35 o -1 4 1 34.20 24.62 1.05 o 0 4 1 178.46 152.09 1.54 o 1 4 1 193.26 205.22 2.62 o 2 4 1 3102.80 3123.93 44.72 o 3 4 1 25.09 33.36 1.50 o 4 4 1 754.62 794.04 6.70 o 5 4 1 57.88 60.23 2.39 o 6 4 1 33.53 35.53 2.24 o -6 5 1 0.75 1.12 1.35 o -5 5 1 11.95 13.61 1.57 o -4 5 1 35.51 35.01 1.87 o -3 5 1 40.46 45.11 1.95 o -2 5 1 28.92 26.33 1.42 o -1 5 1 7.33 10.10 0.97 o 0 5 1 8.05 7.25 0.55 o 1 5 1 20.95 22.74 1.20 o 2 5 1 53.31 56.05 1.87 o 3 5 1 152.66 153.60 3.07 o 4 5 1 20.56 20.05 1.72 o 5 5 1 11.92 14.21 1.57 o 6 5 1 5.03 8.23 1.57 o -5 6 1 8.87 8.38 1.57 o -4 6 1 12.43 12.86 1.65 o -3 6 1 204.74 207.28 3.82 o -2 6 1 125.91 114.78 2.77 o -1 6 1 182.16 178.37 3.07 o 0 6 1 52.49 49.35 1.19 o 1 6 1 15.58 14.96 1.20 o 2 6 1 145.49 143.55 3.15 o 3 6 1 48.42 50.73 2.32 o 4 6 1 101.29 113.54 3.14 o 5 6 1 2.48 0.97 1.42 o -5 7 1 1.96 0.97 1.65 o -4 7 1 28.88 27.38 2.09 o -3 7 1 114.04 123.20 3.37 o -2 7 1 135.60 131.39 3.22 o -1 7 1 138.74 144.06 3.14 o 0 7 1 2.32 2.21 0.69 o 1 7 1 135.18 139.56 2.99 o 2 7 1 0.77 1.94 1.20 o 3 7 1 457.31 469.31 5.93 o 4 7 1 15.61 15.93 1.80 o 5 7 1 53.11 57.76 2.92 o -4 8 1 0.19 2.54 1.42 o -3 8 1 0.90 0.67 1.35 o -2 8 1 13.32 12.94 1.50 o -1 8 1 0.13 1.72 1.27 o 0 8 1 26.41 23.99 3.10 o 1 8 1 9.17 9.87 1.35 o 2 8 1 0.67 3.29 1.42 o 3 8 1 3.49 2.84 1.50 o 4 8 1 7.09 6.88 1.79 o -2 9 1 16.77 17.80 2.02 o -1 9 1 119.35 117.66 3.59 o 0 9 1 37.81 36.68 1.61 o 1 9 1 66.87 71.08 2.92 o 2 9 1 155.31 155.94 4.27 o -7 0 2 198.44 181.37 4.34 o -6 0 2 3.05 3.66 1.35 o -5 0 2 409.07 418.07 4.95 o -4 0 2 457.83 507.16 4.66 o -3 0 2 765.90 832.91 4.99 o -2 0 2 921.84 895.52 17.44 o -1 0 2 17976.69 19321.53 74.05 o 0 0 2 307.68 294.55 17.77 o 1 0 2 2728.04 2830.09 24.13 o 2 0 2 1156.62 1096.39 19.36 o 3 0 2 306.47 376.74 3.38 o 4 0 2 10.01 12.27 0.90 o 5 0 2 65.24 58.52 2.10 o 6 0 2 56.80 54.77 2.39 o 7 0 2 19.72 14.29 1.87 o -7 1 2 1.37 -1.27 1.50 o -6 1 2 0.06 1.50 1.35 o -5 1 2 20.11 19.75 1.50 o -4 1 2 91.04 101.96 2.25 o -3 1 2 0.01 0.30 0.45 o -2 1 2 941.32 899.56 18.19 o -1 1 2 1534.74 1378.06 17.96 o 0 1 2 569.25 510.93 6.49 o 1 1 2 118.51 112.50 1.20 o 2 1 2 27.74 33.52 0.90 o 3 1 2 4.71 1.87 0.52 o 4 1 2 4.12 2.92 0.75 o 5 1 2 51.89 47.36 2.02 o 6 1 2 48.57 47.51 2.47 o 7 1 2 3.00 0.52 1.65 o -7 2 2 21.06 25.43 1.94 o -6 2 2 67.70 62.33 2.54 o -5 2 2 498.38 497.93 5.56 o -4 2 2 28.31 27.08 1.35 o -3 2 2 852.42 1017.90 5.97 o -2 2 2 55.58 46.93 1.12 o -1 2 2 73.33 50.86 0.97 o 0 2 2 4726.44 4686.97 37.94 o 1 2 2 13823.79 14210.03 74.10 o 2 2 2 182.91 178.90 2.18 o 3 2 2 229.15 258.01 3.00 o 4 2 2 0.11 1.05 0.75 o 5 2 2 12.50 14.73 1.35 o 6 2 2 179.85 191.26 3.97 o 7 2 2 21.95 21.32 2.09 o -6 3 2 82.92 85.38 2.99 o -5 3 2 0.48 -1.05 1.12 o -4 3 2 421.73 461.03 4.88 o -3 3 2 204.59 234.78 3.07 o -2 3 2 800.13 840.76 5.14 o -1 3 2 188.42 191.68 2.18 o 0 3 2 206.64 235.63 1.65 o 1 3 2 50.39 63.62 1.35 o 2 3 2 541.82 553.81 4.14 o 3 3 2 448.17 447.33 4.21 o 4 3 2 438.19 466.21 4.88 o 5 3 2 401.87 413.05 5.10 o 6 3 2 3.90 3.74 1.35 o -6 4 2 1.37 0.82 1.27 o -5 4 2 0.00 -1.35 1.35 o -4 4 2 0.45 0.82 0.90 o -3 4 2 0.02 1.35 0.90 o -2 4 2 439.01 524.03 4.44 o -1 4 2 63.40 83.83 1.72 o 0 4 2 356.18 337.01 2.40 o 1 4 2 275.90 307.67 3.23 o 2 4 2 889.36 974.04 6.05 o 3 4 2 13.89 14.96 1.27 o 4 4 2 1.44 5.31 1.42 o 5 4 2 14.52 15.71 1.57 o 6 4 2 0.04 0.67 1.35 o -6 5 2 3.55 4.04 1.50 o -5 5 2 7.74 9.72 1.42 o -4 5 2 428.30 405.17 5.10 o -3 5 2 102.27 122.32 2.77 o -2 5 2 1086.82 1064.90 7.03 o -1 5 2 520.24 521.37 4.66 o 0 5 2 1.65 1.67 0.45 o 1 5 2 117.08 110.68 2.25 o 2 5 2 101.48 113.42 2.40 o 3 5 2 441.52 428.82 4.88 o 4 5 2 429.82 466.19 5.48 o 5 5 2 91.12 91.08 2.92 o 6 5 2 69.91 76.47 3.07 o -5 6 2 4.95 4.41 1.42 o -4 6 2 53.49 54.84 2.32 o -3 6 2 263.32 253.70 4.27 o -2 6 2 9.45 11.59 1.27 o -1 6 2 82.18 74.92 2.25 o 0 6 2 192.84 189.34 2.23 o 1 6 2 42.73 41.07 1.72 o 2 6 2 706.73 669.83 6.17 o 3 6 2 246.32 260.63 4.27 o 4 6 2 15.30 13.69 1.72 o 5 6 2 32.55 31.12 2.24 o -5 7 2 0.67 0.97 1.50 o -4 7 2 43.94 46.23 2.47 o -3 7 2 24.61 25.58 1.94 o -2 7 2 103.77 96.78 2.92 o -1 7 2 56.38 52.45 2.10 o 0 7 2 9.05 8.72 1.16 o 1 7 2 21.98 19.67 1.42 o 2 7 2 187.30 185.22 3.89 o 3 7 2 15.12 15.41 1.80 o 4 7 2 23.68 28.05 2.09 o 5 7 2 0.59 1.35 1.50 o -4 8 2 0.80 -0.15 1.42 o -3 8 2 14.93 13.54 1.80 o -2 8 2 20.95 21.99 1.87 o -1 8 2 161.93 164.58 3.59 o 0 8 2 2.98 3.03 0.95 o 1 8 2 93.24 94.52 3.07 o 2 8 2 64.99 71.68 2.77 o 3 8 2 5.00 10.17 1.72 o 4 8 2 95.48 97.43 3.59 o -2 9 2 13.06 9.50 1.72 o -1 9 2 18.24 14.66 1.87 o 0 9 2 18.48 18.27 1.29 o 1 9 2 91.29 90.55 3.29 o 2 9 2 87.02 88.07 3.37 o -7 1 3 3.99 5.53 1.50 o -6 1 3 73.08 66.37 2.69 o -5 1 3 126.78 133.42 2.99 o -4 1 3 507.49 506.81 4.81 o -3 1 3 42.55 37.04 1.20 o -2 1 3 129.65 104.42 1.57 o -1 1 3 694.50 629.14 12.86 o 0 1 3 5234.49 5053.55 66.38 o 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1.05 o -3 4 3 502.17 493.96 4.89 o -2 4 3 18.49 21.84 1.12 o -1 4 3 1038.20 972.24 5.76 o 0 4 3 51.62 45.92 0.95 o 1 4 3 3109.56 3052.71 42.12 o 2 4 3 165.71 191.22 2.77 o 3 4 3 894.91 917.22 6.56 o 4 4 3 72.39 66.90 2.32 o 5 4 3 31.96 35.68 1.94 o 6 4 3 22.98 25.36 1.87 o -6 5 3 0.32 -1.27 1.42 o -5 5 3 1.47 3.22 1.27 o -4 5 3 23.77 19.67 1.72 o -3 5 3 32.62 36.73 1.80 o -2 5 3 250.86 271.48 3.75 o -1 5 3 1.73 3.52 0.90 o 0 5 3 126.26 123.85 2.92 o 1 5 3 33.32 32.62 1.42 o 2 5 3 68.57 75.96 2.10 o 3 5 3 368.53 365.79 4.58 o 4 5 3 478.14 507.42 5.71 o 5 5 3 3.49 5.24 1.35 o 6 5 3 16.89 17.88 1.87 o -5 6 3 0.02 1.12 1.12 o -4 6 3 0.16 0.75 1.27 o -3 6 3 181.93 178.48 3.52 o -2 6 3 16.28 12.42 1.27 o -1 6 3 72.39 65.48 2.10 o 0 6 3 4.88 5.55 0.79 o 1 6 3 5.08 6.66 0.97 o 2 6 3 359.53 362.58 4.65 o 3 6 3 566.71 586.01 6.16 o 4 6 3 76.91 71.54 2.69 o 5 6 3 91.27 92.42 3.22 o -4 7 3 137.39 138.79 3.82 o -3 7 3 68.52 59.26 2.62 o -2 7 3 284.19 280.10 4.42 o -1 7 3 125.20 122.78 3.07 o 0 7 3 379.98 383.61 7.28 o 1 7 3 22.84 23.34 1.50 o 2 7 3 387.41 385.12 5.18 o 3 7 3 44.30 47.28 2.32 o 4 7 3 43.36 46.31 2.47 o -3 8 3 0.11 3.74 1.42 o -2 8 3 0.01 -1.27 1.27 o -1 8 3 0.17 -0.30 1.12 o 0 8 3 40.77 37.92 1.45 o 1 8 3 17.67 14.36 1.80 o 2 8 3 29.95 28.05 2.09 o 3 8 3 0.98 2.99 1.57 o -2 9 3 151.75 155.64 4.19 o -1 9 3 13.07 10.25 1.65 o 0 9 3 58.84 62.50 1.96 o 1 9 3 26.26 15.26 2.17 o 2 9 3 5.89 7.11 1.79 o -7 0 4 0.50 -1.27 1.27 o -6 0 4 139.25 142.77 3.52 o -5 0 4 179.24 173.02 3.37 o -4 0 4 161.51 157.76 2.85 o -3 0 4 328.74 303.73 3.23 o -2 0 4 274.63 305.24 2.71 o -1 0 4 701.17 590.74 12.85 o 0 0 4 698.19 634.01 26.78 o 1 0 4 7316.41 7314.15 48.30 o 2 0 4 2.60 1.50 0.45 o 3 0 4 290.63 283.76 3.08 o 4 0 4 0.23 1.20 0.67 o 5 0 4 201.10 205.87 3.60 o 6 0 4 3.82 1.65 1.50 o 7 0 4 101.24 94.29 3.52 o -7 1 4 1.34 3.74 1.27 o -6 1 4 0.51 1.42 1.20 o -5 1 4 21.87 23.26 1.65 o -4 1 4 1.28 3.59 0.97 o -3 1 4 246.64 247.65 3.00 o -2 1 4 388.59 382.97 3.09 o -1 1 4 328.38 302.38 2.34 o 0 1 4 460.39 425.54 2.65 o 1 1 4 1016.56 1008.37 17.59 o 2 1 4 110.66 153.90 1.95 o 3 1 4 14.21 17.50 0.97 o 4 1 4 19.78 17.28 1.12 o 5 1 4 28.57 29.40 1.72 o 6 1 4 157.36 161.58 3.82 o 7 1 4 0.14 -1.05 1.65 o -7 2 4 33.29 30.37 2.32 o -6 2 4 50.13 52.97 2.32 o -5 2 4 495.98 522.58 5.78 o -4 2 4 106.91 108.93 2.47 o -3 2 4 137.72 141.05 2.40 o -2 2 4 52.22 48.50 1.27 o -1 2 4 895.91 913.22 18.62 o 0 2 4 2876.79 2719.86 21.83 o 1 2 4 3514.40 3308.71 35.93 o 2 2 4 426.90 476.48 3.69 o 3 2 4 357.96 358.78 3.61 o 4 2 4 0.18 2.47 0.75 o 5 2 4 57.87 57.54 2.17 o 6 2 4 40.14 39.35 2.24 o 7 2 4 34.01 30.74 2.39 o -6 3 4 6.22 7.25 1.57 o -5 3 4 3.72 0.82 1.42 o -4 3 4 77.76 92.43 2.39 o -3 3 4 105.28 91.87 2.10 o -2 3 4 1735.72 1777.08 31.95 o -1 3 4 316.96 313.71 3.01 o 0 3 4 335.79 309.01 3.20 o 1 3 4 32.55 36.36 1.20 o 2 3 4 398.48 421.56 3.76 o 3 3 4 0.05 0.30 0.75 o 4 3 4 1569.91 1575.24 9.10 o 5 3 4 47.18 55.74 2.32 o 6 3 4 176.95 170.20 4.04 o -6 4 4 11.49 16.98 1.87 o -5 4 4 1.76 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