#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/82/2018231.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_2018231_Fobs loop_ _publ_author_name 'Lennartson, Anders' 'McKenzie, Christine J.' _publ_section_title ; 1,2-Bis[(pyridin-2-ylmethyl)sulfanyl]ethane and its dimorphic hydrochloride salt ; _journal_coeditor_code SU3068 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o354 _journal_page_last o358 _journal_volume 67 _journal_year 2011 _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 98.679 _cell_angle_gamma 90.000 _cell_length_a 4.6910 _cell_length_b 10.1688 _cell_length_c 14.5806 _exptl_crystal_F_000 292.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file su3068Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CM10104 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 88.00 _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 2033.54 2021.49 23.32 o 2 0 0 1010.29 1003.73 9.72 o 3 0 0 287.74 336.01 3.45 o 4 0 0 40.33 38.27 0.81 o 5 0 0 7.81 9.10 0.96 o 1 1 0 2.60 2.57 0.12 o 2 1 0 143.33 131.84 1.18 o 3 1 0 156.24 146.91 1.35 o 4 1 0 354.47 357.48 3.33 o 5 1 0 140.94 151.83 4.06 o 0 2 0 1058.44 1070.46 8.72 o 1 2 0 1021.78 1035.33 5.34 o 2 2 0 500.53 485.21 2.76 o 3 2 0 551.27 553.15 3.99 o 4 2 0 63.40 64.65 1.39 o 5 2 0 58.91 58.24 2.98 o 1 3 0 153.89 165.81 1.07 o 2 3 0 281.05 288.22 2.12 o 3 3 0 189.27 182.76 1.44 o 4 3 0 378.76 388.56 5.14 o 5 3 0 0.40 0.15 0.87 o 0 4 0 4.66 4.13 0.30 o 1 4 0 79.19 97.08 1.00 o 2 4 0 66.07 71.04 0.71 o 3 4 0 4.72 4.72 0.24 o 4 4 0 35.42 35.20 0.68 o 5 4 0 2.13 1.84 1.30 o 1 5 0 110.91 132.40 1.16 o 2 5 0 899.32 962.52 6.00 o 3 5 0 139.97 139.93 1.47 o 4 5 0 665.31 669.31 9.61 o 5 5 0 60.11 55.02 2.57 o 0 6 0 693.36 693.15 6.83 o 1 6 0 116.48 92.02 0.97 o 2 6 0 119.52 103.10 0.98 o 3 6 0 222.38 215.55 2.23 o 4 6 0 189.87 190.10 3.55 o 1 7 0 36.35 35.04 0.60 o 2 7 0 1.29 1.30 0.22 o 3 7 0 109.32 110.69 1.99 o 4 7 0 179.56 193.34 3.72 o 0 8 0 1716.47 1682.20 16.86 o 1 8 0 487.78 465.41 3.52 o 2 8 0 362.59 351.55 2.97 o 3 8 0 27.82 28.58 0.86 o 4 8 0 59.61 60.08 1.94 o 1 9 0 27.03 25.08 0.63 o 2 9 0 31.34 34.48 0.93 o 3 9 0 168.88 156.54 2.72 o 0 10 0 0.31 -0.42 0.42 o 1 10 0 352.05 345.24 3.74 o 2 10 0 3.62 6.63 0.62 o 3 10 0 49.59 45.79 1.48 o 1 11 0 74.33 73.60 1.62 o 2 11 0 17.66 13.58 1.39 o 0 12 0 2.50 0.30 0.92 o -5 1 1 0.07 0.15 0.80 o -4 1 1 83.37 86.09 1.55 o -3 1 1 0.68 0.19 0.21 o -2 1 1 7.98 8.61 0.27 o -1 1 1 7743.47 7572.69 47.85 o 1 1 1 1490.67 1436.40 7.05 o 2 1 1 53.78 69.33 0.52 o 3 1 1 176.24 191.90 1.48 o 4 1 1 3.30 3.73 0.23 o 5 1 1 92.24 92.93 3.75 o -5 2 1 79.75 85.14 3.69 o -4 2 1 1.50 2.10 0.49 o -3 2 1 60.84 56.75 0.89 o -2 2 1 404.26 422.51 2.75 o -1 2 1 2683.08 2715.11 15.58 o 0 2 1 4205.06 4107.60 22.22 o 1 2 1 600.86 593.83 2.89 o 2 2 1 3.44 2.57 0.12 o 3 2 1 202.21 204.52 1.48 o 4 2 1 268.96 274.97 2.44 o 5 2 1 59.99 60.12 3.11 o -5 3 1 4.40 3.65 1.22 o -4 3 1 8.00 9.89 0.74 o -3 3 1 293.45 281.97 2.01 o -2 3 1 112.67 111.05 0.96 o -1 3 1 379.00 389.51 2.45 o 0 3 1 623.24 642.81 3.66 o 1 3 1 1343.30 1352.03 6.99 o 2 3 1 1755.91 1726.24 9.48 o 3 3 1 467.00 457.11 2.83 o 4 3 1 518.24 522.11 5.16 o 5 3 1 78.68 87.02 4.15 o -5 4 1 625.83 626.52 18.79 o -4 4 1 746.49 744.95 6.69 o -3 4 1 856.46 862.49 5.75 o -2 4 1 256.32 209.29 1.63 o -1 4 1 676.95 681.90 4.22 o 0 4 1 1373.65 1446.06 8.04 o 1 4 1 750.52 832.19 4.83 o 2 4 1 91.92 106.75 1.05 o 3 4 1 479.24 488.72 3.34 o 4 4 1 132.49 133.69 1.80 o 5 4 1 49.76 49.12 3.23 o -5 5 1 70.15 71.08 2.87 o -4 5 1 33.28 31.23 1.17 o -3 5 1 0.31 0.49 0.21 o -2 5 1 435.97 400.01 2.61 o -1 5 1 1236.77 1214.34 8.05 o 0 5 1 285.64 266.18 1.92 o 1 5 1 377.01 358.63 2.63 o 2 5 1 406.93 405.55 2.73 o 3 5 1 989.83 975.05 9.19 o 4 5 1 417.61 425.31 7.66 o -4 6 1 80.37 77.04 2.15 o -3 6 1 35.15 31.43 0.66 o -2 6 1 246.06 238.37 1.79 o -1 6 1 10.37 6.57 0.28 o 0 6 1 13.35 22.55 0.44 o 1 6 1 203.51 206.83 1.65 o 2 6 1 27.72 24.82 0.45 o 3 6 1 164.21 160.95 1.88 o 4 6 1 185.02 188.05 4.22 o -4 7 1 1.10 1.21 0.58 o -3 7 1 24.42 28.20 1.02 o -2 7 1 58.83 56.32 0.76 o -1 7 1 100.32 93.19 0.99 o 0 7 1 95.27 93.96 1.01 o 1 7 1 2.95 1.70 0.22 o 2 7 1 2.84 2.57 0.26 o 3 7 1 0.07 0.50 0.46 o 4 7 1 0.43 0.66 0.58 o -4 8 1 8.79 10.59 1.39 o -3 8 1 12.68 12.14 0.65 o -2 8 1 24.74 22.89 0.61 o -1 8 1 101.11 104.89 1.16 o 0 8 1 33.10 33.31 0.66 o 1 8 1 29.85 30.16 0.59 o 2 8 1 112.89 103.40 1.35 o 3 8 1 51.90 46.96 1.52 o 4 8 1 0.80 0.92 0.62 o -3 9 1 49.03 44.53 1.37 o -2 9 1 70.59 61.72 1.29 o -1 9 1 706.53 717.84 5.37 o 0 9 1 29.85 28.87 0.65 o 1 9 1 47.43 43.10 0.87 o 2 9 1 25.81 29.03 0.88 o 3 9 1 96.96 91.20 1.96 o -3 10 1 116.52 127.51 2.51 o -2 10 1 29.75 31.60 1.08 o -1 10 1 441.99 446.90 4.60 o 0 10 1 254.82 258.73 2.51 o 1 10 1 43.91 39.21 1.03 o 2 10 1 56.34 50.65 1.33 o 3 10 1 65.80 62.32 1.70 o -2 11 1 140.87 143.19 2.76 o -1 11 1 29.01 33.67 1.22 o 0 11 1 202.19 193.90 3.34 o 1 11 1 108.87 115.27 2.11 o 2 11 1 234.93 234.82 3.78 o 0 12 1 160.70 168.14 3.18 o -5 0 2 155.34 165.36 7.12 o -4 0 2 38.33 36.18 0.75 o -3 0 2 64.48 70.40 0.97 o -2 0 2 66.55 71.67 1.17 o -1 0 2 469.36 476.20 3.42 o 1 0 2 2932.62 2827.81 19.49 o 2 0 2 3416.76 3456.28 28.27 o 3 0 2 1548.29 1577.44 13.65 o 4 0 2 44.86 43.34 0.90 o 5 0 2 146.84 147.55 4.03 o -5 1 2 20.33 19.58 3.03 o -4 1 2 243.66 238.39 3.03 o -3 1 2 770.52 766.86 7.86 o -2 1 2 1395.05 1399.46 9.23 o -1 1 2 3143.13 3167.43 16.49 o 1 1 2 1928.74 1930.18 9.48 o 2 1 2 95.19 88.95 0.60 o 3 1 2 42.68 47.75 0.52 o 4 1 2 17.58 17.42 0.43 o 5 1 2 83.43 82.34 2.33 o -5 2 2 70.40 67.58 3.15 o -4 2 2 27.61 26.48 0.75 o -3 2 2 152.74 159.14 1.75 o -2 2 2 3.28 3.58 0.13 o -1 2 2 253.25 253.42 1.58 o 0 2 2 966.22 997.39 5.17 o 1 2 2 812.29 819.56 3.97 o 2 2 2 242.24 224.68 1.37 o 3 2 2 421.28 403.07 2.59 o 4 2 2 230.18 229.51 2.37 o 5 2 2 134.19 136.62 4.76 o -5 3 2 57.27 57.74 3.14 o -4 3 2 0.38 -0.39 0.58 o -3 3 2 139.66 134.85 1.02 o -2 3 2 300.37 277.60 1.87 o -1 3 2 715.47 748.01 4.67 o 0 3 2 63.06 56.30 0.52 o 1 3 2 401.00 445.33 2.34 o 2 3 2 1.82 1.44 0.13 o 3 3 2 230.54 221.70 1.56 o 4 3 2 56.20 55.85 0.94 o 5 3 2 0.01 0.18 0.96 o -5 4 2 9.19 11.82 1.85 o -4 4 2 247.00 248.46 2.70 o -3 4 2 18.37 20.52 0.37 o -2 4 2 22.75 27.61 0.61 o -1 4 2 523.34 598.75 3.75 o 0 4 2 79.40 89.71 0.75 o 1 4 2 68.88 71.33 0.59 o 2 4 2 7.69 8.07 0.21 o 3 4 2 224.33 227.73 1.61 o 4 4 2 13.21 13.76 0.60 o 5 4 2 34.61 33.58 2.81 o -5 5 2 80.65 80.21 2.56 o -4 5 2 0.18 -0.19 0.43 o -3 5 2 137.54 132.58 1.15 o -2 5 2 279.50 278.56 1.81 o -1 5 2 1310.28 1391.37 8.89 o 0 5 2 2.41 1.25 0.18 o 1 5 2 0.40 1.17 0.16 o 2 5 2 0.60 0.07 0.15 o 3 5 2 176.52 177.52 1.73 o 4 5 2 0.81 1.29 0.84 o -4 6 2 113.23 109.14 2.44 o -3 6 2 21.23 19.86 0.52 o -2 6 2 139.80 149.27 1.19 o -1 6 2 82.38 83.32 0.86 o 0 6 2 461.06 466.68 3.29 o 1 6 2 526.22 577.01 3.82 o 2 6 2 548.20 561.36 3.74 o 3 6 2 129.28 130.08 2.00 o 4 6 2 22.32 25.16 4.02 o -4 7 2 165.97 171.88 3.44 o -3 7 2 487.35 462.52 5.85 o -2 7 2 482.89 477.61 3.75 o -1 7 2 405.00 387.03 2.84 o 0 7 2 108.97 103.61 1.12 o 1 7 2 701.15 703.67 4.64 o 2 7 2 211.49 200.87 1.75 o 3 7 2 90.72 88.24 1.93 o 4 7 2 23.16 25.85 2.53 o -4 8 2 47.46 44.30 1.68 o -3 8 2 0.74 -0.27 0.44 o -2 8 2 20.79 23.07 0.64 o -1 8 2 48.38 44.88 0.72 o 0 8 2 36.86 34.81 0.66 o 1 8 2 542.69 533.42 3.83 o 2 8 2 307.70 289.64 2.93 o 3 8 2 316.41 315.77 4.75 o -3 9 2 148.38 151.24 2.67 o -2 9 2 850.71 815.90 7.47 o -1 9 2 425.90 432.24 3.50 o 0 9 2 323.92 324.54 2.78 o 1 9 2 24.12 23.13 0.74 o 2 9 2 19.60 19.08 0.82 o 3 9 2 5.78 7.69 0.83 o -3 10 2 2.19 2.66 0.65 o -2 10 2 58.44 57.88 1.37 o -1 10 2 43.69 44.19 1.05 o 0 10 2 4.44 3.78 0.42 o 1 10 2 6.18 4.52 0.47 o 2 10 2 144.64 152.59 2.72 o -2 11 2 37.88 36.20 1.60 o -1 11 2 0.03 -0.13 0.51 o 0 11 2 14.02 11.33 0.88 o 1 11 2 84.73 81.95 1.58 o 2 11 2 23.79 22.50 1.38 o 0 12 2 0.50 -0.64 0.64 o -5 1 3 191.35 193.35 4.80 o -4 1 3 0.94 0.52 0.19 o -3 1 3 181.60 178.92 1.42 o -2 1 3 67.23 66.58 0.54 o -1 1 3 2659.06 2748.88 14.02 o 0 1 3 2283.46 2267.34 12.07 o 1 1 3 118.47 127.43 0.80 o 2 1 3 529.24 599.18 3.14 o 3 1 3 6.14 9.17 0.28 o 4 1 3 35.99 35.98 0.70 o 5 1 3 122.62 117.32 3.16 o -5 2 3 203.43 202.75 6.78 o -4 2 3 348.62 341.77 3.95 o -3 2 3 171.71 161.87 1.23 o -2 2 3 87.35 74.11 0.66 o -1 2 3 711.90 754.98 4.03 o 0 2 3 2509.18 2548.42 13.04 o 1 2 3 1040.58 1071.72 5.35 o 2 2 3 1958.01 2009.76 10.53 o 3 2 3 176.67 177.71 1.26 o 4 2 3 67.93 69.78 1.04 o 5 2 3 0.18 0.51 0.61 o -5 3 3 1.86 1.61 1.06 o -4 3 3 373.39 370.99 4.10 o -3 3 3 144.82 147.68 1.12 o -2 3 3 1284.33 1398.14 9.05 o -1 3 3 71.03 74.84 0.64 o 0 3 3 4.63 3.85 0.16 o 1 3 3 36.01 45.29 0.41 o 2 3 3 456.42 425.38 2.32 o 3 3 3 286.47 272.86 1.85 o 4 3 3 832.76 846.12 9.69 o 5 3 3 128.91 132.05 3.53 o -5 4 3 90.18 90.92 3.31 o -4 4 3 193.43 201.23 1.97 o -3 4 3 453.57 450.11 3.00 o -2 4 3 2946.09 3032.55 17.78 o -1 4 3 1317.74 1316.88 9.38 o 0 4 3 793.90 767.47 4.52 o 1 4 3 1900.02 1958.19 10.34 o 2 4 3 368.24 343.95 2.08 o 3 4 3 239.40 239.69 1.80 o 4 4 3 107.41 104.68 3.38 o -5 5 3 74.98 80.16 2.59 o -4 5 3 140.38 147.79 2.86 o -3 5 3 222.04 215.13 1.69 o -2 5 3 150.53 135.86 1.12 o -1 5 3 2.46 2.09 0.19 o 0 5 3 320.86 342.40 2.41 o 1 5 3 362.62 356.74 2.42 o 2 5 3 15.59 13.09 0.32 o 3 5 3 0.67 0.83 0.24 o 4 5 3 23.27 25.39 1.35 o -4 6 3 0.87 1.30 0.54 o -3 6 3 94.59 99.81 1.20 o -2 6 3 1.25 0.93 0.18 o -1 6 3 291.14 297.03 2.30 o 0 6 3 1452.71 1464.22 9.14 o 1 6 3 228.92 204.04 1.60 o 2 6 3 253.30 248.85 1.86 o 3 6 3 0.14 0.05 0.36 o 4 6 3 134.33 129.75 4.21 o -4 7 3 0.05 -0.20 0.56 o -3 7 3 120.82 116.38 2.08 o -2 7 3 4.81 3.84 0.25 o -1 7 3 48.44 45.87 0.68 o 0 7 3 27.08 20.21 0.49 o 1 7 3 52.27 51.44 0.68 o 2 7 3 25.55 23.26 0.56 o 3 7 3 39.28 37.97 0.83 o 4 7 3 4.55 4.49 1.17 o -4 8 3 5.24 4.48 0.82 o -3 8 3 11.61 9.10 0.74 o -2 8 3 12.43 11.62 0.53 o -1 8 3 15.97 15.34 0.48 o 0 8 3 735.30 739.33 5.25 o 1 8 3 12.74 14.18 0.42 o 2 8 3 11.18 13.32 0.62 o 3 8 3 17.76 15.72 0.99 o -3 9 3 159.15 147.88 2.65 o -2 9 3 17.75 20.38 0.79 o -1 9 3 38.50 40.83 0.98 o 0 9 3 400.36 393.95 3.14 o 1 9 3 48.38 47.96 0.88 o 2 9 3 100.97 95.29 1.79 o 3 9 3 39.15 39.51 1.47 o -3 10 3 209.54 190.53 3.25 o -2 10 3 245.05 249.12 3.30 o -1 10 3 71.60 74.94 1.43 o 0 10 3 32.56 35.95 0.95 o 1 10 3 216.92 210.88 2.46 o 2 10 3 193.75 192.52 4.05 o -2 11 3 252.95 249.42 3.99 o -1 11 3 0.26 -0.39 0.52 o 0 11 3 14.42 13.22 0.98 o 1 11 3 34.42 29.32 1.26 o -5 0 4 592.55 608.45 12.53 o -4 0 4 1113.51 1114.32 11.94 o -3 0 4 512.44 465.49 4.75 o -2 0 4 1032.79 1048.57 8.56 o -1 0 4 5622.98 5646.96 41.74 o 0 0 4 148.55 134.66 1.23 o 1 0 4 19.92 16.82 0.40 o 2 0 4 1434.72 1601.58 11.47 o 3 0 4 15.46 17.56 0.48 o 4 0 4 351.01 346.56 5.48 o 5 0 4 12.09 16.79 1.82 o -5 1 4 14.00 13.77 1.15 o -4 1 4 7.59 8.14 0.28 o -3 1 4 32.61 29.02 0.46 o -2 1 4 12.16 15.98 0.24 o -1 1 4 2599.99 2703.15 14.01 o 0 1 4 1100.12 1132.25 5.67 o 1 1 4 2775.66 2750.28 13.97 o 2 1 4 977.57 924.08 4.77 o 3 1 4 712.81 713.59 4.44 o 4 1 4 392.88 386.85 4.25 o 5 1 4 48.15 50.46 2.01 o -5 2 4 76.30 72.93 3.38 o -4 2 4 99.38 103.30 1.15 o -3 2 4 420.62 452.49 3.09 o -2 2 4 8.16 9.03 0.21 o -1 2 4 2725.88 2837.34 15.08 o 0 2 4 1392.88 1418.51 7.51 o 1 2 4 250.54 274.07 1.55 o 2 2 4 163.35 169.91 1.09 o 3 2 4 386.70 368.72 2.39 o 4 2 4 40.89 41.58 1.00 o 5 2 4 162.90 175.58 4.48 o -5 3 4 1.58 0.98 0.81 o -4 3 4 17.89 18.16 0.49 o -3 3 4 107.28 119.50 1.00 o -2 3 4 324.34 352.94 2.32 o -1 3 4 93.12 100.36 0.73 o 0 3 4 1552.66 1570.55 8.10 o 1 3 4 22.63 30.65 0.37 o 2 3 4 0.44 0.14 0.12 o 3 3 4 325.09 337.97 2.19 o 4 3 4 30.32 33.44 0.88 o -5 4 4 65.23 57.36 2.60 o -4 4 4 26.49 26.64 0.55 o -3 4 4 0.19 0.23 0.18 o -2 4 4 127.21 140.86 1.11 o -1 4 4 7.73 7.72 0.24 o 0 4 4 62.81 62.93 0.63 o 1 4 4 0.26 -0.12 0.12 o 2 4 4 2.65 3.16 0.18 o 3 4 4 22.86 22.05 0.43 o 4 4 4 1.25 1.84 0.63 o -5 5 4 11.14 9.65 1.87 o -4 5 4 18.32 18.45 1.00 o -3 5 4 438.89 435.11 3.36 o -2 5 4 38.74 31.24 0.49 o -1 5 4 39.72 35.30 0.52 o 0 5 4 501.76 510.34 3.34 o 1 5 4 2.39 5.12 0.22 o 2 5 4 214.21 220.23 1.49 o 3 5 4 193.24 190.56 2.02 o 4 5 4 319.48 323.74 6.22 o -4 6 4 54.00 56.34 1.71 o -3 6 4 481.67 478.85 4.98 o -2 6 4 485.00 492.15 3.35 o -1 6 4 143.79 141.82 1.28 o 0 6 4 635.42 657.62 4.50 o 1 6 4 25.69 31.18 0.48 o 2 6 4 6.35 7.04 0.30 o 3 6 4 322.35 318.66 3.95 o 4 6 4 140.24 141.91 3.53 o -4 7 4 26.87 26.76 1.37 o -3 7 4 78.64 76.33 1.33 o -2 7 4 70.08 61.62 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