#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:02:05 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180907 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/48/2104859.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2104859_Fobs loop_ _publ_author_name 'Plutecka, Agnieszka' 'Rychlewska, Urszula' 'Prusinowska, Natalia' 'Gawro\'nski, Jacek' _publ_section_title ; Solid solution of two diastereomers of [3a(R,S),7a(R,S)]-3-[(1'R)-1-phenylethyl]perhydro-1,3-benzothiazol-2-iminium chloride ; _journal_coeditor_code ZB5015 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 678 _journal_page_last 686 _journal_volume 66 _journal_year 2010 _space_group_IT_number 152 _symmetry_space_group_name_Hall 'P 31 2"' _symmetry_space_group_name_H-M 'P 31 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 9.0538 _cell_length_b 9.0538 _cell_length_c 32.4921 _exptl_crystal_F_000 948.00 _reflns_d_resolution_high 0.7968 _cod_data_source_file zb5015Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mephlt in P3(1)21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 101.68 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z+2/3' 'y, x, -z' 'x-y, -y, -z+2/3' '-x, -x+y, -z+1/3' 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 1 0 3914.50 3884.14 38.45 o -1 2 0 4143.54 4196.88 34.34 o 0 2 0 1461.25 1326.19 7.14 o 1 2 0 3614.70 3497.62 57.60 o 2 2 0 1483.36 1457.33 37.87 o -1 3 0 3847.15 3859.37 31.89 o 0 3 0 7300.52 6992.13 106.09 o 1 3 0 871.37 768.94 18.59 o 2 3 0 4887.86 5080.76 53.01 o 3 3 0 735.30 822.62 10.98 o -2 4 0 1586.55 1672.35 7.21 o -1 4 0 1047.41 963.05 11.59 o 0 4 0 1746.85 1666.11 6.91 o 1 4 0 44.28 40.31 1.48 o 2 4 0 54.11 50.43 2.19 o 3 4 0 942.85 891.05 5.35 o 4 4 0 1269.96 1265.61 6.17 o -2 5 0 5038.69 5099.75 38.01 o -1 5 0 95.73 102.29 3.11 o 0 5 0 85.33 95.08 2.64 o 1 5 0 1149.57 1093.33 10.93 o 2 5 0 356.34 322.85 3.22 o 3 5 0 2472.94 2431.85 14.10 o 4 5 0 153.47 158.90 17.67 o 5 5 0 916.40 897.71 7.14 o -3 6 0 832.50 921.07 21.01 o -2 6 0 91.35 78.04 6.14 o -1 6 0 1159.20 1143.39 11.09 o 0 6 0 143.52 143.70 2.00 o 1 6 0 782.85 751.69 9.25 o 2 6 0 138.75 137.01 9.38 o 3 6 0 169.67 182.72 2.65 o 4 6 0 75.47 77.53 2.19 o 5 6 0 136.94 129.84 13.69 o -3 7 0 819.31 808.68 11.88 o -2 7 0 343.04 313.04 2.92 o -1 7 0 733.45 775.11 7.93 o 0 7 0 443.06 435.12 15.26 o 1 7 0 454.51 487.08 11.94 o 2 7 0 564.48 572.85 5.13 o 3 7 0 142.37 147.46 3.60 o 4 7 0 69.98 66.47 10.07 o -4 8 0 1386.82 1432.79 24.76 o -3 8 0 2487.13 2460.00 7.32 o -2 8 0 128.66 128.89 4.92 o -1 8 0 470.45 526.77 31.62 o 0 8 0 136.43 149.85 3.08 o 1 8 0 92.87 91.26 2.99 o 2 8 0 137.00 124.63 6.77 o -4 9 0 178.97 194.11 7.00 o -3 9 0 158.06 176.51 1.96 o -2 9 0 561.73 566.77 5.91 o -1 9 0 93.37 81.64 2.50 o 0 9 0 3.18 5.32 1.22 o 1 9 0 178.38 160.59 2.04 o -5 10 0 984.38 1006.15 7.89 o -4 10 0 58.93 65.90 2.31 o -3 10 0 146.50 164.35 3.12 o -2 10 0 122.37 124.34 2.49 o -1 10 0 170.96 159.68 5.04 o -4 11 0 69.02 72.96 1.53 o -1 1 1 2195.58 2165.57 13.62 o 1 1 1 5516.06 5003.46 62.08 o -3 2 1 3777.97 3732.96 23.62 o -2 2 1 7671.73 7271.78 79.42 o -1 2 1 6343.59 5911.91 38.94 o 0 2 1 7833.70 6768.47 214.57 o 1 2 1 11.44 10.06 1.34 o 2 2 1 218.67 239.98 3.54 o -5 3 1 1103.41 1144.83 8.99 o -4 3 1 2674.64 2719.51 38.42 o -3 3 1 898.34 1043.70 5.11 o -2 3 1 3278.21 3241.97 24.75 o -1 3 1 29.68 19.79 2.49 o 1 3 1 345.47 348.66 7.91 o 2 3 1 414.47 446.42 7.98 o 3 3 1 318.24 317.33 9.97 o -7 4 1 1443.47 1428.00 7.25 o -6 4 1 2918.39 2824.67 85.80 o -5 4 1 464.21 462.52 5.36 o -4 4 1 46.33 51.05 1.17 o -3 4 1 2794.73 2898.43 42.74 o -2 4 1 195.54 219.56 3.00 o -1 4 1 289.47 309.49 4.01 o 0 4 1 2006.19 2288.86 41.35 o 1 4 1 3287.20 3467.57 31.47 o 2 4 1 507.10 492.64 14.25 o 3 4 1 123.00 118.90 1.54 o 4 4 1 1035.30 1015.86 4.46 o -9 5 1 597.75 594.01 14.25 o -8 5 1 37.98 35.01 1.86 o -7 5 1 486.55 497.54 3.93 o -6 5 1 696.43 726.54 7.13 o -5 5 1 1426.16 1432.56 10.12 o -4 5 1 354.43 390.92 7.51 o -3 5 1 1101.55 1188.74 10.51 o -2 5 1 503.62 533.53 9.27 o -1 5 1 3434.25 3597.29 57.52 o 0 5 1 2023.23 2184.24 13.87 o 1 5 1 1413.80 1362.05 9.67 o 2 5 1 462.44 450.11 3.82 o 3 5 1 140.19 139.83 2.36 o 4 5 1 104.63 104.69 3.78 o 5 5 1 8.57 11.48 0.94 o -11 6 1 9.51 14.58 1.07 o -10 6 1 17.67 17.18 0.98 o -9 6 1 43.19 37.73 5.50 o -8 6 1 343.03 337.03 3.49 o -7 6 1 324.21 274.15 3.06 o -6 6 1 102.34 110.91 2.19 o -5 6 1 610.99 590.70 7.89 o -4 6 1 2888.57 2698.19 12.99 o -3 6 1 308.92 294.20 4.77 o -2 6 1 497.39 483.17 5.50 o -1 6 1 1490.28 1473.64 9.66 o 0 6 1 2224.65 2113.65 7.17 o 1 6 1 842.61 873.15 15.38 o 2 6 1 84.56 78.88 2.94 o 3 6 1 54.31 53.17 4.33 o 4 6 1 52.05 59.09 3.00 o 5 6 1 123.09 127.35 3.76 o -11 7 1 213.26 217.69 2.28 o -10 7 1 91.97 96.29 2.94 o -9 7 1 125.25 118.65 15.76 o -8 7 1 14.61 25.64 1.21 o -7 7 1 124.85 105.81 6.98 o -6 7 1 336.34 354.14 3.46 o -5 7 1 524.98 509.55 6.37 o -4 7 1 1498.82 1580.79 6.60 o -3 7 1 146.21 149.69 2.42 o -2 7 1 430.72 403.47 3.54 o -1 7 1 754.22 759.42 3.97 o 0 7 1 359.44 367.81 3.49 o 1 7 1 216.88 215.86 4.48 o 2 7 1 215.89 196.97 4.97 o 3 7 1 60.06 52.89 1.29 o 4 7 1 96.53 89.57 1.05 o -10 8 1 197.79 187.76 3.18 o -9 8 1 8.92 7.23 0.94 o -8 8 1 446.31 428.71 4.82 o -7 8 1 17.83 18.71 11.38 o -6 8 1 394.56 398.46 3.97 o -5 8 1 55.81 51.29 1.67 o -4 8 1 1034.08 1088.68 10.54 o -3 8 1 128.93 138.04 2.21 o -2 8 1 100.47 100.58 3.40 o -1 8 1 200.35 202.42 2.82 o 0 8 1 119.96 130.51 3.46 o 1 8 1 353.85 348.61 16.47 o 2 8 1 63.99 63.81 1.64 o -10 9 1 407.85 393.04 3.17 o -9 9 1 117.45 130.07 2.40 o -8 9 1 2.98 3.82 0.71 o -7 9 1 134.71 129.73 22.54 o -6 9 1 44.03 44.61 1.59 o -5 9 1 577.74 615.25 8.46 o -4 9 1 104.01 102.37 1.99 o -3 9 1 82.04 88.92 2.58 o -2 9 1 231.16 296.96 4.45 o -1 9 1 313.27 341.81 4.73 o 0 9 1 45.99 43.21 1.18 o 1 9 1 59.30 51.72 1.16 o -9 10 1 386.62 381.73 15.87 o -8 10 1 213.06 215.88 3.20 o -7 10 1 107.06 112.52 2.66 o -6 10 1 16.53 15.00 1.46 o -5 10 1 10.95 13.01 1.54 o -4 10 1 66.60 65.98 1.36 o -3 10 1 62.20 59.24 1.21 o -2 10 1 70.92 75.99 2.02 o -1 10 1 63.50 55.78 4.71 o -4 11 1 101.74 113.58 1.81 o -1 1 2 557.59 612.57 4.79 o 0 1 2 18.64 13.27 0.65 o 1 1 2 6727.38 6196.57 277.45 o -3 2 2 7233.12 6963.53 51.02 o -2 2 2 528.16 608.85 4.32 o -1 2 2 6282.93 5936.55 39.12 o 0 2 2 393.13 410.41 3.25 o 1 2 2 453.76 464.01 2.45 o 2 2 2 689.78 643.13 5.19 o -5 3 2 541.78 542.76 8.59 o -4 3 2 19.19 38.09 9.28 o -3 3 2 5215.76 5063.03 47.05 o -2 3 2 7192.90 6875.72 63.79 o -1 3 2 567.36 592.78 4.81 o 0 3 2 531.09 634.31 12.28 o 1 3 2 381.85 370.85 6.23 o 2 3 2 860.01 845.76 6.89 o 3 3 2 430.51 411.87 14.57 o -7 4 2 131.34 125.43 2.44 o -6 4 2 415.40 422.55 10.88 o -5 4 2 529.26 532.26 5.61 o -4 4 2 0.56 6.42 0.54 o -3 4 2 7.21 23.25 5.63 o -2 4 2 806.45 813.47 5.49 o -1 4 2 344.27 331.07 3.81 o 0 4 2 68.00 91.96 3.63 o 1 4 2 1497.56 1485.32 9.25 o 2 4 2 1301.66 1167.55 8.97 o 3 4 2 469.41 478.77 3.72 o 4 4 2 503.12 492.10 4.85 o -9 5 2 83.80 93.20 1.79 o -8 5 2 115.89 131.10 3.19 o -7 5 2 1252.62 1196.27 3.93 o -6 5 2 227.96 208.29 15.90 o -5 5 2 27.65 45.41 1.33 o -4 5 2 468.91 486.85 6.18 o -3 5 2 539.22 620.80 4.85 o -2 5 2 837.07 798.55 14.45 o -1 5 2 1391.72 1372.91 10.63 o 0 5 2 377.00 347.48 4.00 o 1 5 2 8.20 8.57 1.20 o 2 5 2 17.83 21.72 0.84 o 3 5 2 120.61 122.32 3.13 o 4 5 2 214.33 213.52 3.96 o 5 5 2 114.42 112.07 6.72 o -11 6 2 473.21 463.89 18.30 o -10 6 2 89.69 80.82 5.09 o -9 6 2 181.67 187.32 28.09 o -8 6 2 79.47 86.18 2.13 o -7 6 2 1314.27 1354.96 27.50 o -6 6 2 682.10 652.41 5.77 o -5 6 2 249.57 244.12 6.05 o -4 6 2 305.00 302.40 4.49 o -3 6 2 439.67 423.73 4.50 o -2 6 2 1272.50 1175.43 7.91 o -1 6 2 8.29 4.85 1.13 o 0 6 2 107.21 102.49 4.20 o 1 6 2 239.93 228.62 2.69 o 2 6 2 825.91 802.72 5.13 o 3 6 2 5.03 2.77 0.66 o 4 6 2 45.43 44.43 6.60 o 5 6 2 13.27 13.21 0.61 o -11 7 2 152.15 141.08 1.91 o -10 7 2 80.53 82.97 1.72 o -9 7 2 117.52 123.85 1.72 o -8 7 2 362.56 375.19 8.62 o -7 7 2 265.18 256.28 3.06 o -6 7 2 1133.62 1096.02 8.87 o -5 7 2 1325.06 1319.56 19.11 o -4 7 2 100.15 116.82 7.61 o -3 7 2 526.95 556.02 31.00 o -2 7 2 26.11 28.97 6.26 o -1 7 2 240.86 229.71 4.27 o 0 7 2 797.40 810.64 12.01 o 1 7 2 180.94 184.40 2.47 o 2 7 2 119.75 112.94 1.88 o 3 7 2 45.00 46.49 1.22 o 4 7 2 46.04 40.28 1.15 o -10 8 2 2.59 4.95 0.77 o -9 8 2 113.76 105.27 2.35 o -8 8 2 55.85 59.98 2.10 o -7 8 2 309.16 329.98 21.84 o -6 8 2 78.41 90.55 2.08 o -5 8 2 135.94 159.63 7.78 o -4 8 2 391.46 393.28 4.25 o -3 8 2 95.43 103.08 2.26 o -2 8 2 897.61 851.63 6.46 o -1 8 2 169.06 177.73 5.17 o 0 8 2 603.36 655.43 7.16 o 1 8 2 265.68 254.12 2.21 o 2 8 2 103.08 109.67 2.00 o -10 9 2 218.90 212.64 2.41 o -8 9 2 135.66 136.14 2.54 o -7 9 2 98.21 102.63 2.46 o -6 9 2 187.26 215.74 2.75 o -5 9 2 70.87 78.76 1.81 o -4 9 2 240.07 248.96 3.27 o -3 9 2 5.51 4.46 0.90 o -2 9 2 158.57 179.71 3.76 o -1 9 2 297.24 287.22 4.54 o 0 9 2 14.11 14.82 0.72 o 1 9 2 58.31 63.55 3.94 o -9 10 2 212.45 204.28 8.04 o -8 10 2 1.37 3.12 0.94 o -7 10 2 73.67 78.99 2.32 o -6 10 2 77.84 74.89 1.42 o -5 10 2 122.78 122.08 1.81 o -4 10 2 56.04 49.95 4.67 o -3 10 2 58.44 60.64 2.29 o -2 10 2 101.82 107.99 17.51 o -1 10 2 52.66 43.59 1.28 o -4 11 2 43.36 50.70 1.26 o -1 1 3 11.19 12.45 0.86 o 0 1 3 5281.60 4904.43 75.89 o 1 1 3 2950.74 2953.50 24.51 o -3 2 3 507.94 495.48 2.71 o -2 2 3 345.16 346.34 2.88 o -1 2 3 2761.04 2724.74 13.86 o 0 2 3 3235.97 3023.58 32.34 o 1 2 3 1573.62 1620.07 15.50 o 2 2 3 288.66 295.27 3.62 o -5 3 3 2596.89 2521.76 11.08 o -4 3 3 5132.38 5443.01 23.05 o -3 3 3 20.84 19.93 0.91 o -2 3 3 500.34 488.78 4.81 o -1 3 3 1489.05 1484.22 7.01 o 0 3 3 12.76 15.15 2.17 o 1 3 3 2257.15 2283.82 32.66 o 2 3 3 51.24 52.52 1.93 o 3 3 3 478.85 473.04 8.36 o -7 4 3 163.64 168.66 2.52 o -6 4 3 529.34 496.89 8.55 o -5 4 3 1789.81 1698.74 8.09 o -4 4 3 2635.71 2718.19 32.73 o -3 4 3 4858.66 5072.87 29.25 o -2 4 3 243.24 249.74 4.45 o -1 4 3 2253.03 2122.63 16.63 o 0 4 3 2929.93 2808.50 13.50 o 1 4 3 774.09 725.10 8.52 o 2 4 3 141.98 136.12 3.45 o 3 4 3 298.37 284.65 2.44 o 4 4 3 45.20 62.77 1.61 o -9 5 3 28.24 29.27 2.09 o -8 5 3 242.09 248.59 5.56 o -7 5 3 132.90 131.78 2.14 o -6 5 3 1089.04 1079.82 90.40 o -5 5 3 224.31 202.05 4.09 o -4 5 3 1551.53 1486.32 7.24 o -3 5 3 2761.60 2746.22 12.23 o -2 5 3 83.64 85.97 2.96 o -1 5 3 795.58 834.64 32.16 o 0 5 3 658.08 552.91 11.06 o 1 5 3 982.94 991.44 9.34 o 2 5 3 832.77 767.25 4.50 o 3 5 3 1580.05 1490.94 5.70 o 4 5 3 164.61 167.84 2.56 o 5 5 3 706.90 694.11 4.35 o -11 6 3 58.34 55.79 5.22 o -10 6 3 64.62 67.15 3.61 o -9 6 3 382.09 387.57 6.10 o -8 6 3 32.42 32.90 0.99 o -7 6 3 420.25 414.96 3.79 o -6 6 3 386.65 354.83 7.35 o -5 6 3 1187.22 1211.92 13.18 o -4 6 3 451.71 423.32 5.21 o -3 6 3 529.46 559.79 6.07 o -2 6 3 149.69 147.62 8.40 o -1 6 3 878.03 842.14 10.64 o 0 6 3 437.04 443.51 5.29 o 1 6 3 21.49 23.53 1.69 o 2 6 3 384.91 421.77 6.85 o 3 6 3 7.56 9.92 1.28 o 4 6 3 35.57 35.43 3.79 o 5 6 3 10.51 10.45 0.50 o -11 7 3 75.31 75.15 1.44 o -10 7 3 287.26 295.57 3.14 o -9 7 3 1025.33 1032.23 8.34 o -8 7 3 503.82 553.28 6.65 o -7 7 3 209.43 214.95 2.90 o -6 7 3 466.69 474.48 3.28 o -5 7 3 117.40 120.17 4.23 o -4 7 3 155.11 147.58 3.40 o -3 7 3 231.88 234.96 2.96 o -2 7 3 818.35 786.58 17.53 o -1 7 3 17.09 15.27 1.50 o 0 7 3 897.81 879.09 8.30 o 1 7 3 94.75 95.90 3.00 o 2 7 3 211.53 203.46 2.10 o 3 7 3 237.90 241.93 5.32 o 4 7 3 53.83 61.53 1.37 o -10 8 3 73.09 64.68 2.23 o -9 8 3 35.31 35.30 1.54 o -8 8 3 83.56 88.26 2.50 o -7 8 3 527.49 572.02 14.19 o -6 8 3 32.27 32.25 1.33 o -5 8 3 221.53 220.21 4.79 o -4 8 3 60.22 74.80 1.96 o -3 8 3 1481.39 1486.69 8.04 o -2 8 3 398.18 442.92 4.51 o -1 8 3 86.25 85.86 4.06 o 0 8 3 0.99 4.63 1.52 o 1 8 3 240.62 223.02 2.43 o 2 8 3 0.27 0.00 0.69 o -10 9 3 104.37 97.27 5.41 o -9 9 3 0.42 4.86 0.77 o -8 9 3 43.53 59.15 1.83 o -7 9 3 1125.59 1178.72 7.85 o -6 9 3 342.35 369.48 4.76 o -5 9 3 33.47 36.26 1.19 o -4 9 3 169.34 177.79 2.20 o -3 9 3 9.66 9.63 1.15 o -2 9 3 203.57 209.27 4.21 o -1 9 3 281.95 310.36 4.78 o 0 9 3 93.36 92.02 1.44 o 1 9 3 35.83 31.93 1.18 o -9 10 3 102.85 100.23 1.70 o -8 10 3 63.72 62.69 1.83 o -7 10 3 289.63 294.09 14.74 o -6 10 3 56.94 63.80 2.74 o -5 10 3 720.66 754.77 5.70 o -4 10 3 26.45 26.00 6.34 o -3 10 3 201.04 214.12 4.54 o -2 10 3 0.43 2.60 0.58 o -1 10 3 39.95 37.91 3.38 o -1 1 4 5392.72 4649.73 52.76 o 0 1 4 804.43 800.23 4.53 o 1 1 4 7711.21 7103.26 54.34 o -3 2 4 8438.04 8452.84 70.90 o -2 2 4 1784.91 1840.22 16.45 o -1 2 4 7457.08 6890.63 38.06 o 0 2 4 9679.11 9111.85 260.55 o 1 2 4 5.13 10.52 1.56 o 2 2 4 548.11 534.90 5.22 o -5 3 4 701.34 762.30 5.87 o -4 3 4 2702.67 2788.61 17.94 o -3 3 4 1293.54 1359.30 6.08 o -2 3 4 8939.86 8861.08 76.70 o -1 3 4 4.69 4.45 0.90 o 0 3 4 8182.35 8240.28 43.57 o 1 3 4 92.05 71.15 6.52 o 2 3 4 1184.34 1070.82 14.11 o 3 3 4 1231.34 1218.52 13.27 o -7 4 4 403.04 393.42 2.48 o -6 4 4 1488.79 1489.43 14.87 o -5 4 4 625.69 614.19 9.46 o -4 4 4 335.86 327.39 5.26 o -3 4 4 2603.17 2643.42 23.40 o -2 4 4 567.79 541.57 4.96 o -1 4 4 139.80 117.39 10.10 o 0 4 4 3942.32 4080.95 12.23 o 1 4 4 1296.99 1306.61 8.72 o 2 4 4 361.12 333.68 4.85 o 3 4 4 555.09 586.75 12.47 o 4 4 4 876.74 852.10 3.78 o -9 5 4 766.52 758.48 6.14 o -8 5 4 109.95 92.78 1.79 o -7 5 4 25.47 24.40 1.49 o -6 5 4 1178.22 1186.61 16.57 o -5 5 4 96.84 112.22 2.57 o -4 5 4 606.50 607.86 8.18 o -3 5 4 562.75 635.80 5.08 o -2 5 4 1302.45 1266.39 8.17 o -1 5 4 1252.16 1341.93 19.89 o 0 5 4 483.46 486.76 10.04 o 1 5 4 1905.17 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