#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015142.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_2015142_Fobs loop_ _publ_author_name 'Filatov, Alexander S.' 'Block, Eric' 'Petrukhina, Marina A.' _publ_section_title ; Dimethyl selenoxide ; _journal_coeditor_code FR1528 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o596 _journal_page_last o598 _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 106.850 _cell_angle_beta 90.177 _cell_angle_gamma 94.213 _cell_length_a 4.9794 _cell_length_b 6.1470 _cell_length_c 6.8905 _exptl_crystal_F_000 120.00 _reflns_d_resolution_high 0.7535 _[local]_cod_data_source_file fr1528Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'I in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 64.82 _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 0 278.22 297.00 3.26 o 2 0 0 3144.44 3043.62 42.43 o 3 0 0 799.58 809.10 8.81 o 4 0 0 183.80 184.57 3.23 o 5 0 0 275.62 282.09 4.78 o 6 0 0 1.33 2.36 1.73 o -6 1 0 94.22 97.89 2.91 o -5 1 0 146.00 147.33 3.15 o -4 1 0 381.11 384.53 5.83 o -3 1 0 3.35 0.80 1.06 o -2 1 0 982.16 965.50 12.72 o -1 1 0 680.11 683.34 8.97 o 0 1 0 2619.04 2420.98 25.29 o 1 1 0 4201.16 3943.88 40.93 o 2 1 0 881.16 922.82 9.88 o 3 1 0 2456.99 2509.80 26.34 o 4 1 0 3.64 3.69 0.70 o 5 1 0 480.81 478.36 11.25 o 6 1 0 74.20 78.34 3.74 o -6 2 0 394.04 392.32 9.35 o -5 2 0 1.31 1.59 1.15 o -4 2 0 860.55 861.67 12.01 o -3 2 0 242.04 232.18 3.75 o -2 2 0 484.07 467.45 6.54 o -1 2 0 595.96 591.12 6.43 o 0 2 0 8.73 9.91 2.46 o 1 2 0 1621.22 1680.94 17.70 o 2 2 0 70.23 69.42 1.17 o 3 2 0 1289.85 1302.08 17.51 o 4 2 0 410.13 397.54 7.73 o 5 2 0 247.06 230.95 6.53 o 6 2 0 248.30 243.56 7.28 o -6 3 0 249.40 252.54 5.30 o -5 3 0 194.50 195.90 5.72 o -4 3 0 506.60 483.95 7.38 o -3 3 0 1280.03 1269.17 17.07 o -2 3 0 65.49 65.79 1.78 o -1 3 0 1805.14 1818.64 19.28 o 0 3 0 223.80 228.59 5.43 o 1 3 0 516.80 504.57 5.74 o 2 3 0 602.98 633.50 9.38 o 3 3 0 97.80 90.24 2.47 o 4 3 0 505.33 495.61 12.23 o 5 3 0 0.05 1.54 1.57 o -5 4 0 242.52 230.99 4.73 o -4 4 0 5.74 6.84 1.29 o -3 4 0 999.23 1007.81 14.10 o -2 4 0 218.02 187.72 15.56 o -1 4 0 1141.09 1164.91 12.80 o 0 4 0 1084.02 1090.61 13.15 o 1 4 0 112.76 106.03 2.57 o 2 4 0 822.53 853.54 12.57 o 3 4 0 42.73 41.56 2.61 o 4 4 0 227.91 234.31 4.98 o 5 4 0 91.57 96.59 5.32 o -5 5 0 127.81 120.67 3.66 o -4 5 0 85.34 78.81 3.12 o -3 5 0 201.02 192.23 4.07 o -2 5 0 485.43 481.63 7.65 o -1 5 0 83.61 79.15 1.84 o 0 5 0 998.82 1034.98 14.74 o 1 5 0 42.96 41.69 1.96 o 2 5 0 529.08 507.25 11.54 o 3 5 0 250.21 256.54 5.31 o 4 5 0 50.28 48.32 2.93 o -4 6 0 195.48 186.68 4.63 o -3 6 0 0.22 0.83 1.50 o -2 6 0 335.32 330.69 8.56 o -1 6 0 63.26 61.77 2.78 o 0 6 0 294.62 298.25 5.29 o 1 6 0 232.25 223.77 5.51 o 2 6 0 71.72 64.69 2.64 o 3 6 0 257.62 238.15 7.88 o -2 7 0 109.73 111.72 4.37 o -1 7 0 228.10 212.61 6.00 o 0 7 0 15.82 13.27 1.93 o 1 7 0 224.55 218.34 4.61 o 2 7 0 5.46 5.70 1.74 o -2 -7 1 184.34 181.16 5.38 o -1 -7 1 2.27 1.47 1.42 o 0 -7 1 332.23 338.10 6.08 o 1 -7 1 122.24 101.86 3.74 o 2 -7 1 180.30 170.51 5.40 o 3 -7 1 157.28 141.53 5.19 o -3 -6 1 9.85 12.96 2.02 o -2 -6 1 308.09 301.30 5.81 o -1 -6 1 69.28 68.32 2.79 o 0 -6 1 211.14 206.12 4.04 o 1 -6 1 496.52 487.55 11.26 o 2 -6 1 5.91 7.71 1.69 o 3 -6 1 470.91 470.59 7.77 o 4 -6 1 42.91 43.79 2.47 o -4 -5 1 280.69 286.39 6.00 o -3 -5 1 150.93 145.43 3.78 o -2 -5 1 308.36 307.43 5.69 o -1 -5 1 436.87 439.98 8.03 o 0 -5 1 85.37 83.91 2.29 o 1 -5 1 679.30 704.38 10.33 o 2 -5 1 77.23 77.87 2.25 o 3 -5 1 367.76 352.83 5.90 o 4 -5 1 346.05 347.20 6.08 o 5 -5 1 28.30 31.66 2.27 o -5 -4 1 188.40 189.21 4.73 o -4 -4 1 80.25 80.24 2.92 o -3 -4 1 874.39 903.10 13.48 o -2 -4 1 10.39 11.86 1.66 o -1 -4 1 1233.80 1221.53 17.15 o 0 -4 1 187.72 186.54 2.92 o 1 -4 1 629.17 635.93 7.19 o 2 -4 1 430.32 421.88 6.31 o 3 -4 1 119.31 115.25 5.25 o 4 -4 1 457.68 451.20 7.09 o 5 -4 1 12.90 12.77 1.59 o -5 -3 1 294.06 291.47 8.09 o -4 -3 1 6.53 5.21 1.35 o -3 -3 1 1007.92 1039.30 14.98 o -2 -3 1 876.62 889.72 12.74 o -1 -3 1 682.23 679.66 9.75 o 0 -3 1 2624.04 2658.99 27.81 o 1 -3 1 9.42 7.91 0.92 o 2 -3 1 1263.84 1279.28 13.64 o 3 -3 1 77.91 74.86 1.85 o 4 -3 1 369.90 374.61 5.92 o 5 -3 1 135.21 131.00 3.15 o 6 -3 1 56.34 53.88 2.57 o -6 -2 1 3.69 1.62 2.29 o -5 -2 1 277.38 280.64 7.57 o -4 -2 1 190.01 185.56 3.70 o -3 -2 1 479.09 471.56 5.50 o -2 -2 1 1634.39 1672.36 17.68 o -1 -2 1 24.66 25.05 0.88 o 0 -2 1 4111.40 3849.80 50.35 o 1 -2 1 1138.79 1219.10 11.19 o 2 -2 1 1120.13 1142.10 12.65 o 3 -2 1 1238.93 1261.85 22.02 o 4 -2 1 31.51 31.12 2.13 o 5 -2 1 385.04 385.54 6.23 o 6 -2 1 8.42 10.01 1.58 o -6 -1 1 175.87 165.65 5.37 o -5 -1 1 55.52 55.08 3.01 o -4 -1 1 644.78 656.54 7.51 o -3 -1 1 1.14 2.72 0.66 o -2 -1 1 1490.30 1528.31 16.11 o -1 -1 1 322.88 323.15 5.07 o 0 -1 1 2845.87 2779.71 55.95 o 1 -1 1 2466.11 2404.97 25.01 o 2 -1 1 335.34 366.27 4.06 o 3 -1 1 1970.80 2067.73 26.87 o 4 -1 1 130.08 127.92 2.56 o 5 -1 1 343.28 357.02 5.76 o 6 -1 1 189.26 202.54 4.24 o -6 0 1 349.17 340.84 8.85 o -5 0 1 35.35 33.38 1.72 o -4 0 1 688.68 670.37 9.79 o -3 0 1 898.65 937.49 10.16 o -2 0 1 244.36 219.32 2.61 o -1 0 1 2447.48 2095.40 33.32 o 0 0 1 8.21 6.55 0.78 o 1 0 1 3118.05 2837.46 29.46 o 2 0 1 68.76 63.19 1.10 o 3 0 1 1384.60 1449.49 18.01 o 4 0 1 490.26 531.86 18.56 o 5 0 1 131.75 137.71 2.99 o 6 0 1 282.28 285.75 6.10 o -6 1 1 286.14 294.63 5.60 o -5 1 1 237.92 240.53 4.46 o -4 1 1 342.16 334.15 5.30 o -3 1 1 1580.50 1555.91 31.52 o -2 1 1 60.69 62.95 0.98 o -1 1 1 1849.99 1874.10 23.11 o 0 1 1 2244.17 2357.36 44.04 o 1 1 1 548.95 535.89 5.77 o 2 1 1 1508.67 1543.16 16.24 o 3 1 1 100.50 100.22 1.57 o 4 1 1 788.34 824.85 9.18 o -6 2 1 39.38 39.93 2.71 o -5 2 1 463.89 469.77 7.55 o -4 2 1 11.02 10.50 1.77 o -3 2 1 1473.69 1433.41 19.18 o -2 2 1 370.33 380.17 5.67 o -1 2 1 1310.95 1349.26 14.37 o 0 2 1 2072.29 2124.68 22.40 o 1 2 1 36.67 39.91 1.04 o 2 2 1 1575.45 1650.64 17.49 o 3 2 1 382.73 393.11 4.69 o 4 2 1 360.24 357.06 9.98 o -5 3 1 222.05 207.97 4.41 o -4 3 1 331.98 310.26 8.78 o -3 3 1 374.23 366.69 5.90 o -2 3 1 1112.35 1109.74 15.20 o -1 3 1 202.12 209.64 2.84 o 0 3 1 1729.21 1696.73 31.75 o 1 3 1 159.93 164.61 2.43 o 2 3 1 558.98 540.00 6.23 o 3 3 1 691.76 710.39 10.54 o 4 3 1 4.12 4.27 1.31 o 5 3 1 334.93 345.24 8.82 o -5 4 1 9.06 7.06 1.67 o -4 4 1 485.26 474.55 7.80 o -3 4 1 59.01 53.91 2.19 o -2 4 1 781.16 790.91 11.52 o -1 4 1 316.00 287.11 9.95 o 0 4 1 744.31 716.87 11.94 o 1 4 1 503.15 494.30 9.27 o 2 4 1 132.89 126.52 3.04 o 3 4 1 456.91 463.06 7.66 o 4 4 1 22.89 21.85 2.86 o 5 4 1 112.19 108.03 5.26 o -4 5 1 210.75 209.46 4.77 o -3 5 1 295.21 275.04 5.37 o -2 5 1 88.75 83.96 2.70 o -1 5 1 815.79 810.24 11.88 o 0 5 1 0.81 1.44 0.95 o 1 5 1 715.68 725.17 10.91 o 2 5 1 45.04 45.98 2.13 o 3 5 1 265.07 260.71 7.67 o 4 5 1 84.59 82.74 4.89 o -4 6 1 72.50 72.67 5.57 o -3 6 1 219.75 209.36 6.24 o -2 6 1 2.07 4.20 1.58 o -1 6 1 337.41 318.17 7.95 o 0 6 1 229.09 226.97 4.36 o 1 6 1 144.77 142.89 3.47 o 2 6 1 321.74 339.40 9.08 o -2 7 1 37.92 38.28 2.94 o -1 7 1 86.52 80.32 3.43 o 0 7 1 172.81 174.19 5.22 o 1 7 1 0.16 0.24 2.75 o -2 -7 2 34.59 36.36 2.53 o -1 -7 2 215.16 225.44 6.18 o 0 -7 2 1.23 3.39 1.65 o 1 -7 2 295.42 292.20 7.62 o 2 -7 2 91.14 84.29 3.56 o 3 -7 2 141.80 135.43 5.09 o -3 -6 2 308.03 283.67 5.92 o -2 -6 2 9.42 8.94 1.72 o -1 -6 2 298.45 297.52 5.52 o 0 -6 2 160.86 165.04 3.57 o 1 -6 2 94.64 93.92 3.41 o 2 -6 2 332.15 333.27 8.50 o 3 -6 2 2.36 2.13 1.35 o 4 -6 2 289.16 289.96 5.55 o -4 -5 2 30.34 29.61 2.61 o -3 -5 2 503.85 506.22 8.62 o -2 -5 2 428.79 438.55 7.40 o -1 -5 2 277.57 269.21 4.86 o 0 -5 2 771.94 804.51 11.65 o 1 -5 2 3.74 4.71 0.90 o 2 -5 2 381.64 367.54 5.74 o 3 -5 2 141.14 136.65 3.01 o 4 -5 2 87.87 85.31 2.55 o 5 -5 2 165.54 165.22 3.97 o -5 -4 2 88.76 95.02 6.04 o -4 -4 2 257.75 264.82 5.48 o -3 -4 2 101.70 94.80 2.79 o -2 -4 2 1242.57 1280.90 18.06 o -1 -4 2 4.32 5.86 0.94 o 0 -4 2 1998.75 1972.17 26.63 o 1 -4 2 401.63 417.36 4.85 o 2 -4 2 443.00 430.92 6.35 o 3 -4 2 523.61 534.61 7.84 o 4 -4 2 0.22 -0.27 1.06 o 5 -4 2 159.53 164.92 6.43 o -5 -3 2 9.80 7.80 2.19 o -4 -3 2 332.48 317.02 5.79 o -3 -3 2 82.89 78.64 2.55 o -2 -3 2 660.15 642.81 9.37 o -1 -3 2 886.04 893.57 12.45 o 0 -3 2 999.36 1035.04 9.63 o 1 -3 2 2433.05 2512.89 22.93 o 2 -3 2 134.54 129.48 1.80 o 3 -3 2 1473.38 1491.35 28.92 o 4 -3 2 92.85 92.93 2.78 o 5 -3 2 182.53 184.49 3.77 o 6 -3 2 122.57 135.06 5.07 o -5 -2 2 37.78 33.00 2.77 o -4 -2 2 432.17 421.75 11.72 o -3 -2 2 604.13 616.41 9.11 o -2 -2 2 32.56 28.91 0.76 o -1 -2 2 1118.07 1129.63 10.44 o 0 -2 2 391.77 431.21 4.73 o 1 -2 2 1908.05 1973.44 20.62 o 2 -2 2 589.31 593.61 6.48 o 3 -2 2 965.82 981.78 16.56 o 4 -2 2 748.64 785.88 10.97 o 5 -2 2 92.35 89.15 2.46 o 6 -2 2 271.91 287.67 5.56 o -6 -1 2 216.07 198.20 6.09 o -5 -1 2 418.35 420.28 10.30 o -4 -1 2 247.74 238.19 7.19 o -3 -1 2 1649.77 1698.86 22.75 o -2 -1 2 52.61 54.40 1.36 o -1 -1 2 1239.68 1297.68 13.93 o 0 -1 2 1234.45 1316.16 13.78 o 1 -1 2 8.76 8.57 0.94 o 2 -1 2 1374.81 1380.94 14.55 o 3 -1 2 7.79 7.15 0.52 o 4 -1 2 767.74 807.17 11.15 o 5 -1 2 54.63 59.11 2.02 o 6 -1 2 235.69 251.21 6.74 o -6 0 2 2.03 2.60 2.10 o -5 0 2 504.86 517.29 8.05 o -4 0 2 42.05 42.89 1.69 o -3 0 2 1714.18 1753.15 18.65 o -2 0 2 1057.29 1046.66 9.78 o -1 0 2 1978.53 2078.92 21.71 o 0 0 2 2934.34 2877.38 43.61 o 1 0 2 17.87 18.68 0.89 o 2 0 2 1214.31 1241.37 13.14 o 3 0 2 544.36 564.89 6.30 o 4 0 2 152.72 147.61 3.44 o 5 0 2 342.83 367.73 7.98 o 6 0 2 8.96 11.52 2.45 o -6 1 2 66.59 69.29 2.88 o -5 1 2 132.88 129.84 3.27 o -4 1 2 509.67 504.78 7.71 o -3 1 2 136.39 126.53 2.62 o -2 1 2 1856.34 1815.42 19.24 o -1 1 2 12.58 13.86 0.50 o 0 1 2 3844.35 3655.30 48.34 o 1 1 2 531.18 530.23 5.79 o 2 1 2 967.75 979.77 10.52 o 3 1 2 1085.70 1103.02 11.90 o 4 1 2 0.31 0.20 0.80 o 5 1 2 346.83 376.80 8.10 o -6 2 2 189.74 187.54 7.06 o -5 2 2 6.51 5.85 1.58 o -4 2 2 604.98 599.01 9.13 o -3 2 2 191.75 185.79 3.60 o -2 2 2 702.02 711.76 7.99 o -1 2 2 840.64 842.84 9.30 o 0 2 2 557.25 571.66 6.46 o 1 2 2 1388.87 1427.31 15.17 o 2 2 2 56.12 51.36 1.12 o 3 2 2 1010.61 1051.63 13.60 o 4 2 2 103.46 107.09 3.70 o 5 2 2 194.65 182.72 5.21 o -5 3 2 40.22 36.01 2.26 o -4 3 2 409.54 397.94 6.82 o -3 3 2 664.60 658.98 9.96 o -2 3 2 85.46 84.72 3.76 o -1 3 2 1342.49 1361.32 24.69 o 0 3 2 74.87 75.74 1.53 o 1 3 2 827.55 799.52 11.26 o 2 3 2 257.88 249.98 5.05 o 3 3 2 260.26 256.69 6.60 o 4 3 2 277.72 281.89 7.33 o 5 3 2 14.88 14.56 2.64 o -5 4 2 140.19 139.33 8.54 o -4 4 2 55.92 52.90 2.45 o -3 4 2 660.38 656.38 10.26 o -2 4 2 44.31 43.25 3.14 o -1 4 2 843.34 857.24 9.88 o 0 4 2 599.44 581.34 6.98 o 1 4 2 212.60 197.86 2.99 o 2 4 2 593.23 605.72 12.87 o 3 4 2 0.07 -1.57 2.03 o 4 4 2 213.14 213.96 6.99 o -4 5 2 16.69 15.28 2.05 o -3 5 2 217.12 203.45 4.67 o -2 5 2 236.90 234.72 4.93 o -1 5 2 117.47 114.04 5.03 o 0 5 2 668.53 695.06 12.96 o 1 5 2 4.00 2.21 2.03 o 2 5 2 476.40 497.12 11.61 o 3 5 2 107.42 107.27 5.10 o -3 6 2 19.57 18.09 3.18 o -2 6 2 199.72 201.27 5.58 o -1 6 2 8.71 9.57 1.67 o 1 6 2 136.01 135.27 5.36 o 2 6 2 82.87 88.52 5.07 o -2 -7 3 236.64 230.31 5.20 o -1 -7 3 34.78 32.36 2.57 o 0 -7 3 377.53 384.48 6.69 o 1 -7 3 7.85 6.58 1.67 o 2 -7 3 176.26 174.71 5.39 o 3 -7 3 55.86 52.66 3.21 o -3 -6 3 9.20 10.43 1.99 o -2 -6 3 393.90 386.60 6.96 o -1 -6 3 61.47 61.51 2.29 o 0 -6 3 496.46 496.36 7.83 o 1 -6 3 376.54 383.11 6.19 o 2 -6 3 110.74 114.27 4.01 o 3 -6 3 348.32 341.03 8.91 o 4 -6 3 1.20 1.31 1.44 o -4 -5 3 205.91 210.88 5.06 o -3 -5 3 58.19 53.57 2.56 o -2 -5 3 265.69 253.50 4.85 o -1 -5 3 375.17 368.61 6.09 o 0 -5 3 125.25 123.39 2.68 o 1 -5 3 847.12 903.06 12.78 o 2 -5 3 9.08 9.69 1.03 o 3 -5 3 541.33 561.19 8.35 o 4 -5 3 170.55 172.84 3.72 o 5 -5 3 70.59 72.90 2.76 o -5 -4 3 83.42 82.54 5.80 o -4 -4 3 179.80 171.58 4.20 o -3 -4 3 513.46 499.43 8.04 o -2 -4 3 16.32 12.73 2.21 o -1 -4 3 822.06 840.28 12.00 o 0 -4 3 64.11 67.35 1.41 o 1 -4 3 684.20 680.31 6.55 o 2 -4 3 284.99 291.85 3.12 o 3 -4 3 245.21 235.14 4.03 o 4 -4 3 401.79 408.27 6.48 o 5 -4 3 1.75 1.10 1.38 o -5 -3 3 273.91 259.41 7.54 o -4 -3 3 20.08 17.95 1.70 o -3 -3 3 995.25 981.24 14.05 o -2 -3 3 296.74 293.23 4.76 o -1 -3 3 866.82 871.11 9.91 o 0 -3 3 1430.82 1495.91 13.82 o 1 -3 3 116.61 116.59 1.66 o 2 -3 3 1044.19 1065.23 11.46 o 3 -3 3 1.74 2.61 1.43 o 4 -3 3 434.75 451.05 6.88 o 5 -3 3 46.58 48.93 2.07 o -5 -2 3 333.97 305.66 8.22 o -4 -2 3 65.66 63.02 2.21 o -3 -2 3 698.95 679.73 15.95 o -2 -2 3 995.27 998.48 9.41 o -1 -2 3 195.54 188.45 2.34 o 0 -2 3 2596.79 2657.84 27.74 o 1 -2 3 489.14 520.61 5.74 o 2 -2 3 1190.03 1194.49 12.72 o 3 -2 3 780.02 776.88 8.54 o 4 -2 3 139.55 141.93 2.84 o 5 -2 3 306.45 318.83 7.34 o -5 -1 3 125.35 122.09 4.60 o -4 -1 3 528.85 545.21 12.37 o -3 -1 3 92.41 87.29 1.65 o 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