#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/52/2225227.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_2225227_Fobs loop_ _publ_author_name 'Wardell, Solange M. S. V.' 'Wardell, James L.' 'de Lima, Geraldo M.' 'Tiekink, Edward R. T.' _publ_section_title ; meso-1-{[2-(Propyl-1-sulfinyl)ethyl]sulfinyl}propane ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o647 _journal_page_last o648 _journal_volume 66 _journal_year 2010 _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 97.191 _cell_angle_gamma 90.000 _cell_length_a 11.9794 _cell_length_b 5.2190 _cell_length_c 8.7618 _exptl_crystal_F_000 228.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file ez2201Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0681' _shelx_refln_list_code 4 _shelx_f_calc_maximum 84.86 _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 2 0 0 1680.10 1415.59 90.10 o 3 0 0 1388.36 1480.69 37.71 o 4 0 0 2137.54 2356.38 132.86 o 5 0 0 2483.86 2775.38 158.69 o 7 0 0 130.17 115.61 3.32 o 8 0 0 38.03 38.69 1.31 o 9 0 0 670.67 754.91 18.94 o 10 0 0 412.76 432.91 11.96 o 11 0 0 4.18 0.53 0.38 o 12 0 0 246.92 240.84 8.50 o 13 0 0 110.49 106.80 3.42 o 14 0 0 113.81 106.20 7.07 o 15 0 0 192.31 209.26 10.10 o 1 1 0 890.57 825.79 19.29 o 2 1 0 1816.69 1718.33 34.36 o 3 1 0 0.39 0.63 0.25 o 4 1 0 543.23 593.40 14.58 o 5 1 0 1849.16 2010.28 84.18 o 6 1 0 434.54 453.46 14.68 o 7 1 0 475.39 452.05 16.01 o 8 1 0 257.05 227.45 6.93 o 9 1 0 9.49 8.34 0.58 o 10 1 0 148.68 148.55 3.49 o 11 1 0 386.43 418.92 13.29 o 12 1 0 0.12 -0.30 0.35 o 13 1 0 74.62 73.58 1.87 o 14 1 0 30.86 29.27 1.60 o 15 1 0 3.36 1.70 0.81 o 0 2 0 3090.63 3298.29 56.58 o 1 2 0 37.90 44.74 0.73 o 2 2 0 66.08 74.40 1.06 o 3 2 0 0.95 2.96 0.34 o 4 2 0 20.90 17.80 0.44 o 5 2 0 303.49 327.95 7.97 o 6 2 0 271.37 277.16 9.48 o 7 2 0 14.24 19.38 0.60 o 8 2 0 11.54 8.20 0.37 o 9 2 0 9.32 6.49 0.69 o 10 2 0 24.09 17.35 1.22 o 11 2 0 1.49 0.87 1.03 o 12 2 0 18.35 12.90 1.86 o 13 2 0 0.26 -1.18 0.79 o 14 2 0 28.09 24.84 2.56 o 1 3 0 779.98 813.81 8.56 o 2 3 0 1266.15 1313.17 15.11 o 3 3 0 0.17 0.55 0.29 o 4 3 0 657.28 677.83 8.11 o 5 3 0 1741.95 1774.68 26.40 o 6 3 0 309.60 311.30 6.93 o 7 3 0 697.77 729.35 19.68 o 8 3 0 328.54 310.91 7.49 o 9 3 0 0.15 0.59 0.45 o 10 3 0 390.80 406.89 7.61 o 11 3 0 765.93 786.07 20.45 o 12 3 0 9.36 7.00 1.03 o 13 3 0 191.23 162.56 26.84 o 0 4 0 749.54 696.01 10.40 o 1 4 0 290.83 279.58 3.39 o 2 4 0 158.58 152.15 2.13 o 3 4 0 1135.41 1171.09 13.71 o 4 4 0 416.34 412.94 5.22 o 5 4 0 94.64 94.99 2.79 o 6 4 0 454.89 468.84 7.37 o 7 4 0 314.65 324.85 7.96 o 8 4 0 17.84 16.06 1.00 o 9 4 0 497.94 519.65 14.00 o 10 4 0 80.00 83.17 4.79 o 11 4 0 25.25 21.29 3.30 o 12 4 0 110.21 109.17 5.68 o 1 5 0 74.77 69.66 1.81 o 2 5 0 134.44 125.57 1.98 o 3 5 0 5.91 5.56 0.95 o 4 5 0 33.92 29.89 1.19 o 5 5 0 36.96 38.82 1.29 o 6 5 0 33.56 32.52 1.20 o 7 5 0 1.15 0.70 0.79 o 8 5 0 59.34 57.21 2.49 o 9 5 0 38.63 34.85 1.75 o 10 5 0 31.52 27.89 2.24 o 0 6 0 579.98 631.71 22.46 o 1 6 0 81.38 84.26 2.74 o 2 6 0 58.70 61.68 2.67 o 3 6 0 166.62 177.14 5.36 o 4 6 0 35.27 34.29 1.87 o 5 6 0 168.29 159.05 5.94 o 6 6 0 158.20 161.67 13.28 o 7 6 0 10.49 9.20 3.37 o -15 1 1 302.02 350.39 11.80 o -14 1 1 192.46 224.15 10.44 o -13 1 1 62.17 61.33 4.23 o -12 1 1 225.71 237.13 5.19 o -11 1 1 121.16 125.08 2.65 o -10 1 1 70.67 59.98 2.42 o -9 1 1 238.95 238.60 6.84 o -8 1 1 177.81 169.42 6.91 o -7 1 1 35.05 40.86 2.44 o -6 1 1 2.18 1.37 0.41 o -5 1 1 770.70 824.34 16.45 o -4 1 1 305.97 337.81 8.35 o -3 1 1 203.10 176.35 3.20 o -2 1 1 137.66 148.12 3.32 o -1 1 1 181.03 170.64 2.88 o 0 1 1 1598.79 1452.16 23.43 o 1 1 1 7201.89 6454.83 99.68 o 2 1 1 739.38 748.80 11.19 o 3 1 1 211.40 182.31 5.46 o 4 1 1 23.30 39.97 1.15 o 5 1 1 264.99 283.77 5.13 o 6 1 1 2247.52 2116.02 98.83 o 7 1 1 114.75 111.56 4.84 o 8 1 1 576.94 569.25 17.76 o 9 1 1 238.94 225.69 11.91 o 10 1 1 50.73 44.74 2.02 o 11 1 1 64.98 73.38 3.70 o 12 1 1 173.20 183.99 4.42 o 13 1 1 22.45 19.70 1.36 o 14 1 1 72.68 69.74 3.36 o 15 1 1 219.79 217.08 6.02 o -14 2 1 47.22 49.56 5.75 o -13 2 1 177.85 177.91 5.47 o -12 2 1 247.90 240.45 11.27 o -11 2 1 18.87 21.64 1.54 o -10 2 1 921.11 920.42 58.95 o -9 2 1 196.75 210.00 9.41 o -8 2 1 0.06 -0.01 0.34 o -7 2 1 267.49 269.16 7.86 o -6 2 1 352.34 373.67 8.66 o -5 2 1 910.68 924.78 20.68 o -4 2 1 774.32 774.42 17.96 o -3 2 1 5.29 5.73 0.26 o -2 2 1 0.11 0.89 0.18 o -1 2 1 308.10 262.56 3.20 o 0 2 1 234.04 257.22 4.08 o 1 2 1 683.80 655.25 9.26 o 2 2 1 45.03 32.54 0.66 o 3 2 1 50.60 66.22 1.39 o 4 2 1 668.70 673.65 9.52 o 5 2 1 254.61 252.65 3.69 o 6 2 1 16.66 19.01 0.97 o 7 2 1 268.96 274.78 8.61 o 8 2 1 521.61 515.30 15.26 o 9 2 1 75.55 67.33 1.39 o 10 2 1 496.17 464.90 18.23 o 11 2 1 518.55 504.30 11.20 o 12 2 1 53.16 57.66 3.05 o 13 2 1 462.58 494.48 47.74 o 14 2 1 201.57 203.23 20.45 o -13 3 1 0.10 2.02 1.20 o -12 3 1 19.52 19.95 1.57 o -11 3 1 41.19 50.22 3.12 o -10 3 1 76.47 71.07 4.65 o -9 3 1 1.40 3.18 0.64 o -8 3 1 116.36 120.37 3.79 o -7 3 1 0.01 1.87 1.00 o -6 3 1 17.51 18.98 1.27 o -5 3 1 2.18 3.08 0.34 o -4 3 1 0.49 2.08 0.38 o -3 3 1 15.79 12.06 0.59 o -2 3 1 26.34 23.23 0.73 o -1 3 1 67.28 73.21 0.98 o 0 3 1 29.12 47.83 0.70 o 1 3 1 345.82 432.88 6.48 o 2 3 1 20.19 22.02 0.62 o 3 3 1 49.32 43.25 0.78 o 4 3 1 0.17 2.17 0.45 o 5 3 1 41.83 49.54 1.02 o 6 3 1 0.57 1.07 0.45 o 7 3 1 6.85 5.66 0.34 o 8 3 1 7.78 6.66 0.39 o 9 3 1 94.36 102.60 2.74 o 10 3 1 23.38 23.59 0.85 o 11 3 1 66.24 56.60 1.44 o 12 3 1 71.31 67.65 2.91 o 13 3 1 9.98 9.54 1.29 o -12 4 1 69.49 69.10 7.01 o -11 4 1 21.03 18.81 1.68 o -10 4 1 467.25 510.61 22.55 o -9 4 1 43.52 45.34 2.49 o -8 4 1 5.14 3.65 0.77 o -7 4 1 105.56 102.60 3.31 o -6 4 1 66.90 70.21 1.30 o -5 4 1 809.87 819.75 10.56 o -4 4 1 630.92 638.10 7.77 o -3 4 1 0.49 1.50 0.62 o -2 4 1 21.67 25.79 0.65 o -1 4 1 185.46 217.93 2.61 o 0 4 1 14.25 14.03 0.47 o 1 4 1 253.35 267.90 3.32 o 2 4 1 79.17 90.19 1.42 o 3 4 1 0.84 2.39 0.44 o 4 4 1 86.64 88.15 1.42 o 5 4 1 147.23 149.00 3.53 o 6 4 1 193.59 190.35 3.08 o 7 4 1 6.05 6.46 0.85 o 8 4 1 166.95 165.67 3.35 o 9 4 1 9.47 8.92 1.61 o 10 4 1 88.77 85.07 3.64 o 11 4 1 254.75 255.56 7.43 o 12 4 1 100.10 87.59 3.34 o -10 5 1 0.01 2.83 1.79 o -9 5 1 160.39 154.49 4.91 o -8 5 1 325.67 321.77 10.94 o -7 5 1 7.84 7.26 0.94 o -6 5 1 174.11 176.03 5.83 o -5 5 1 151.17 153.44 3.07 o -4 5 1 6.88 5.46 0.78 o -3 5 1 350.22 356.98 5.09 o -2 5 1 138.86 137.66 2.33 o -1 5 1 41.53 42.07 1.30 o 0 5 1 299.84 300.75 3.78 o 1 5 1 255.13 236.27 4.46 o 2 5 1 63.36 66.70 1.60 o 3 5 1 346.51 344.30 8.00 o 4 5 1 82.03 85.97 4.06 o 5 5 1 84.99 87.12 2.45 o 6 5 1 521.26 528.57 12.19 o 7 5 1 55.69 58.69 3.80 o 8 5 1 80.27 79.54 4.19 o 9 5 1 276.35 288.61 9.01 o 10 5 1 113.65 107.71 4.68 o -7 6 1 60.57 54.33 4.26 o -6 6 1 16.91 10.67 1.63 o -5 6 1 50.86 50.07 2.50 o -4 6 1 4.74 5.60 1.46 o -3 6 1 30.27 25.74 1.55 o -2 6 1 25.57 23.06 1.32 o -1 6 1 88.93 91.22 3.75 o 0 6 1 2.22 1.37 1.19 o 1 6 1 6.01 5.16 1.38 o 2 6 1 55.21 54.99 2.36 o 3 6 1 8.45 7.24 1.04 o 4 6 1 143.61 147.46 7.72 o 5 6 1 38.30 36.37 2.27 o 6 6 1 104.53 99.29 7.23 o -15 0 2 582.87 635.11 28.14 o -14 0 2 363.02 422.02 19.27 o -13 0 2 1.62 1.72 0.37 o -12 0 2 173.96 184.86 5.96 o -11 0 2 766.51 809.78 15.99 o -10 0 2 233.91 243.46 12.52 o -9 0 2 2336.53 2237.58 53.50 o -8 0 2 900.43 913.32 82.47 o -6 0 2 1247.60 1132.48 22.48 o -5 0 2 1204.17 1214.52 67.67 o -4 0 2 6.13 7.38 0.33 o -3 0 2 1551.26 1548.69 48.14 o -2 0 2 3276.98 3098.89 48.23 o -1 0 2 7.91 5.95 0.47 o 0 0 2 653.76 598.65 19.79 o 3 0 2 2530.73 2360.22 75.46 o 4 0 2 1002.76 950.68 36.00 o 5 0 2 112.02 108.04 3.07 o 6 0 2 681.63 628.84 16.40 o 7 0 2 3080.79 2794.22 88.83 o 8 0 2 7.91 8.97 0.75 o 9 0 2 555.71 559.62 12.09 o 10 0 2 108.96 103.01 4.38 o 11 0 2 18.43 17.04 0.82 o 12 0 2 149.66 172.63 10.76 o 13 0 2 83.21 84.42 7.29 o 14 0 2 21.67 18.16 2.75 o -15 1 2 1.82 12.30 2.78 o -14 1 2 47.42 55.28 2.65 o -13 1 2 155.30 169.76 8.32 o -12 1 2 13.06 16.62 1.33 o -11 1 2 34.51 35.03 2.01 o -10 1 2 317.93 342.24 6.20 o -9 1 2 239.18 256.70 8.29 o -8 1 2 207.60 226.11 6.37 o -7 1 2 397.39 410.71 12.30 o -6 1 2 231.31 248.75 5.55 o -5 1 2 153.24 160.29 4.65 o -4 1 2 4289.71 4281.30 67.22 o -3 1 2 800.17 754.12 12.55 o -2 1 2 312.08 314.24 5.76 o -1 1 2 884.96 787.87 12.83 o 0 1 2 1205.05 1111.67 23.80 o 1 1 2 646.62 594.31 7.36 o 2 1 2 1531.36 1455.79 19.02 o 3 1 2 298.68 301.32 7.00 o 4 1 2 4.58 5.11 0.36 o 5 1 2 511.40 512.62 15.09 o 6 1 2 288.87 295.82 12.11 o 7 1 2 28.49 30.27 0.83 o 8 1 2 113.54 119.18 2.42 o 9 1 2 134.76 129.17 4.63 o 10 1 2 29.83 27.85 1.27 o 11 1 2 98.03 94.42 2.03 o 12 1 2 93.47 98.04 2.46 o 13 1 2 0.41 -0.18 0.56 o 14 1 2 94.33 91.05 6.99 o -14 2 2 63.93 65.03 2.94 o -13 2 2 6.58 9.60 1.18 o -12 2 2 0.18 5.42 1.02 o -11 2 2 68.75 62.39 3.15 o -10 2 2 23.98 22.56 2.07 o -9 2 2 261.48 234.44 6.13 o -8 2 2 34.23 33.15 1.42 o -7 2 2 2.69 3.65 0.51 o -6 2 2 0.77 0.49 0.34 o -5 2 2 22.17 20.16 0.64 o -4 2 2 1.26 1.79 0.20 o -3 2 2 32.07 30.41 0.85 o -2 2 2 1.36 0.55 0.19 o -1 2 2 4.42 5.70 0.21 o 0 2 2 0.51 1.01 0.24 o 1 2 2 452.18 476.32 5.39 o 2 2 2 234.60 260.44 3.50 o 3 2 2 123.74 135.06 1.96 o 4 2 2 3.33 1.89 0.24 o 5 2 2 3.90 9.02 0.51 o 6 2 2 117.67 128.39 2.50 o 7 2 2 349.06 365.05 11.99 o 8 2 2 4.53 5.72 0.59 o 9 2 2 118.58 105.89 5.24 o 10 2 2 0.42 1.63 0.44 o 11 2 2 2.17 2.31 0.67 o 12 2 2 19.26 18.60 1.04 o 13 2 2 6.28 6.02 1.58 o 14 2 2 16.75 16.94 2.01 o -12 3 2 35.21 31.50 6.42 o -11 3 2 23.51 20.74 1.17 o -10 3 2 529.18 562.53 10.63 o -9 3 2 483.03 507.55 12.08 o -8 3 2 186.29 174.60 5.50 o -7 3 2 485.26 465.20 9.58 o -6 3 2 312.45 311.94 4.59 o -5 3 2 178.38 177.06 2.38 o -4 3 2 3780.84 3778.50 45.06 o -3 3 2 759.22 760.63 12.35 o -2 3 2 282.83 282.72 5.57 o -1 3 2 877.08 891.59 11.29 o 0 3 2 756.95 759.03 8.49 o 1 3 2 662.31 704.37 10.26 o 2 3 2 1699.53 1727.11 19.84 o 3 3 2 243.79 240.18 3.33 o 4 3 2 53.03 53.08 1.07 o 5 3 2 667.53 676.21 8.72 o 6 3 2 289.34 288.34 4.32 o 7 3 2 0.19 0.79 0.33 o 8 3 2 237.64 233.14 5.42 o 9 3 2 153.62 144.23 5.45 o 10 3 2 114.95 113.86 4.28 o 11 3 2 250.64 227.29 5.81 o 12 3 2 225.73 232.09 23.92 o 13 3 2 0.27 -0.75 1.37 o -12 4 2 213.91 218.79 22.29 o -11 4 2 216.62 233.35 26.86 o -10 4 2 8.37 14.86 2.41 o -9 4 2 223.05 240.00 8.79 o -8 4 2 406.88 440.12 8.52 o -7 4 2 11.48 8.04 1.02 o -6 4 2 848.78 871.11 12.09 o -5 4 2 589.05 599.86 7.34 o -4 4 2 5.58 5.35 0.71 o -3 4 2 503.29 506.06 6.33 o -2 4 2 1318.01 1340.69 15.60 o -1 4 2 23.01 23.98 0.86 o 0 4 2 686.66 712.81 8.22 o 1 4 2 608.62 579.89 8.17 o 2 4 2 70.17 54.59 0.99 o 3 4 2 340.56 340.66 4.35 o 4 4 2 675.34 680.70 8.21 o 5 4 2 60.22 56.01 1.06 o 6 4 2 135.51 141.04 3.31 o 7 4 2 301.62 295.71 7.20 o 8 4 2 24.66 23.01 1.41 o 9 4 2 54.01 59.59 2.06 o 10 4 2 189.03 189.05 4.71 o 11 4 2 21.38 16.49 1.31 o -10 5 2 2.39 0.63 1.74 o -9 5 2 42.77 37.56 2.51 o -8 5 2 34.41 29.69 1.61 o -7 5 2 109.57 105.00 4.27 o -6 5 2 0.66 0.34 0.57 o -5 5 2 7.44 7.05 0.81 o -4 5 2 149.62 148.86 3.63 o -3 5 2 4.36 4.89 0.67 o -2 5 2 2.44 2.46 0.48 o -1 5 2 122.86 113.70 2.15 o 0 5 2 63.00 57.76 2.22 o 1 5 2 83.21 88.63 2.90 o 2 5 2 3.57 4.64 0.55 o 3 5 2 142.05 132.55 3.86 o 4 5 2 30.99 24.49 2.11 o 5 5 2 35.76 29.68 2.15 o 6 5 2 10.57 8.83 0.73 o 7 5 2 13.54 12.26 2.08 o 8 5 2 6.94 4.91 1.48 o 9 5 2 23.10 19.51 2.29 o -6 6 2 148.19 143.00 6.53 o -5 6 2 80.88 87.47 12.22 o -4 6 2 0.27 1.62 1.18 o -3 6 2 70.11 72.08 3.02 o -2 6 2 200.14 217.11 9.36 o -1 6 2 2.20 0.53 1.57 o 0 6 2 158.73 176.51 6.48 o 1 6 2 260.56 265.98 9.57 o 2 6 2 61.29 60.11 3.36 o 3 6 2 170.25 204.41 10.97 o 4 6 2 116.04 132.26 7.23 o 5 6 2 5.34 4.61 1.84 o 6 6 2 187.25 181.03 16.17 o -15 1 3 0.46 0.28 0.99 o -14 1 3 508.81 583.18 24.42 o -13 1 3 93.62 101.22 3.62 o -12 1 3 0.17 1.10 0.94 o -11 1 3 81.12 75.28 3.58 o -10 1 3 240.72 240.32 5.54 o -9 1 3 616.70 634.02 17.54 o -8 1 3 923.09 933.98 22.59 o -7 1 3 2.23 2.65 0.29 o -6 1 3 6.79 5.32 0.24 o -5 1 3 124.01 101.67 1.51 o -4 1 3 55.78 65.75 1.13 o -3 1 3 1141.61 1147.31 16.60 o -2 1 3 43.62 28.76 0.77 o -1 1 3 114.40 136.42 2.71 o 0 1 3 554.64 519.00 12.55 o 1 1 3 127.71 108.32 2.12 o 2 1 3 233.12 259.73 3.45 o 3 1 3 126.70 101.92 2.73 o 4 1 3 723.95 713.13 12.36 o 5 1 3 164.88 181.46 5.38 o 6 1 3 551.63 559.12 13.52 o 7 1 3 863.13 881.97 34.52 o 8 1 3 314.02 341.34 6.68 o 9 1 3 702.20 740.50 36.59 o 10 1 3 399.33 384.67 10.37 o 11 1 3 32.30 31.60 1.90 o 12 1 3 153.90 153.95 4.19 o 13 1 3 296.86 320.53 11.97 o 14 1 3 0.26 -0.47 1.29 o -14 2 3 5.25 7.14 2.52 o -13 2 3 141.20 143.35 5.34 o -12 2 3 220.39 226.39 9.44 o -11 2 3 1.69 1.36 0.61 o -10 2 3 48.29 40.79 2.49 o -9 2 3 230.76 218.49 8.72 o -8 2 3 56.13 55.47 1.91 o -7 2 3 203.94 208.26 4.66 o -6 2 3 14.43 13.51 0.81 o -5 2 3 0.01 0.74 0.46 o -4 2 3 320.35 323.53 6.64 o -3 2 3 1356.24 1341.06 23.48 o -2 2 3 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