#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:51:00 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180920 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/00/2200023.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_2200023_Fobs loop_ _publ_author_name 'Schulz Lang, Ernesto' 'Burrow, Robert A.' 'Braga, Antonio Luiz' 'Appelt, Helmoz Roseniaim' 'Schneider, Paulo Henrique' 'Silveira, Claudio Cruz' 'Wessjohann, Ludger A.' _publ_section_title ; R,R-(+)-Bis[(3-benzyloxazolan-4-yl)methyl] disulfide ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o41 _journal_page_last o42 _journal_volume 57 _journal_year 2001 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.112 _cell_angle_gamma 90.000 _cell_length_a 20.2811 _cell_length_b 8.9252 _cell_length_c 6.0530 _exptl_crystal_F_000 444.00 _reflns_d_resolution_high 0.7837 _cod_data_source_file cf6006Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AM1EL3 TREF SPGR C2 no. 5' _shelx_refln_list_code 4 _shelx_f_calc_maximum 143.74 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -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 -11 0 23.56 -7.06 22.06 o 3 -11 0 22.34 43.52 7.65 o 5 -11 0 33.06 15.00 10.00 o 0 -10 0 107.50 101.44 10.29 o 2 -10 0 29.75 34.43 8.23 o 4 -10 0 44.96 57.62 8.82 o 6 -10 0 106.88 109.38 11.18 o 8 -10 0 29.97 41.76 8.82 o 10 -10 0 59.37 57.03 9.21 o 12 -10 0 37.18 26.34 9.76 o 1 -9 0 37.73 30.90 6.76 o 3 -9 0 235.16 223.43 11.18 o 5 -9 0 156.59 165.85 9.70 o 7 -9 0 149.12 148.50 10.88 o 9 -9 0 89.25 80.07 8.93 o 11 -9 0 79.94 76.96 9.17 o 13 -9 0 14.56 7.70 8.00 o 15 -9 0 41.10 10.59 23.82 o 0 -8 0 497.74 522.90 15.00 o 2 -8 0 231.70 246.67 10.29 o 4 -8 0 162.82 150.26 9.12 o 6 -8 0 60.01 58.52 6.76 o 8 -8 0 153.21 139.40 8.93 o 10 -8 0 92.99 90.87 8.29 o 12 -8 0 120.79 122.25 9.76 o 14 -8 0 108.34 99.53 9.43 o 16 -8 0 43.77 52.31 8.82 o 18 -8 0 54.94 55.25 9.41 o 1 -7 0 225.09 232.25 10.29 o 3 -7 0 824.43 887.74 25.59 o 5 -7 0 544.78 572.51 18.23 o 7 -7 0 360.04 365.20 13.25 o 9 -7 0 185.66 191.51 9.47 o 11 -7 0 280.42 267.29 10.95 o 13 -7 0 244.15 263.56 11.49 o 15 -7 0 130.71 130.48 9.70 o 17 -7 0 77.03 86.11 9.41 o 19 -7 0 134.79 146.84 11.76 o 0 -6 0 484.09 489.01 17.65 o 2 -6 0 479.43 415.19 11.47 o 4 -6 0 810.39 789.82 22.06 o 6 -6 0 924.77 950.73 30.24 o 8 -6 0 214.47 246.28 10.07 o 10 -6 0 408.02 398.41 13.62 o 12 -6 0 221.96 249.42 10.31 o 14 -6 0 130.97 132.54 8.82 o 16 -6 0 190.78 178.68 10.29 o 18 -6 0 84.04 77.68 8.82 o 20 -6 0 76.79 82.27 9.41 o 1 -5 0 1376.23 1294.13 29.70 o 3 -5 0 294.49 269.64 7.65 o 5 -5 0 1134.12 1156.37 29.37 o 7 -5 0 467.86 479.53 13.03 o 9 -5 0 192.74 188.77 8.84 o 11 -5 0 1423.00 1439.11 38.29 o 13 -5 0 311.65 342.67 12.06 o 15 -5 0 65.76 64.37 6.76 o 17 -5 0 282.22 300.72 12.06 o 19 -5 0 116.97 114.60 9.41 o 21 -5 0 48.44 50.84 8.23 o 23 -5 0 35.90 12.02 9.67 o 0 -4 0 302.65 302.87 9.41 o 2 -4 0 237.42 197.31 5.88 o 4 -4 0 1894.38 1919.32 46.37 o 6 -4 0 2821.93 2807.28 59.79 o 8 -4 0 300.92 316.27 9.14 o 10 -4 0 1697.01 1781.45 53.25 o 12 -4 0 640.54 634.79 17.63 o 14 -4 0 360.11 363.82 12.35 o 16 -4 0 135.54 141.82 8.23 o 18 -4 0 64.57 64.35 6.76 o 20 -4 0 218.80 228.03 12.92 o 22 -4 0 69.59 67.71 8.22 o 24 -4 0 82.96 109.64 10.55 o 1 -3 0 1695.61 1637.36 35.47 o 3 -3 0 373.22 386.80 10.66 o 5 -3 0 2476.71 2629.68 50.03 o 7 -3 0 1895.18 2068.40 47.99 o 9 -3 0 1831.75 1827.07 49.42 o 11 -3 0 917.30 906.32 26.74 o 13 -3 0 150.20 147.43 7.94 o 15 -3 0 476.81 484.34 13.82 o 17 -3 0 14.19 8.82 16.16 o 19 -3 0 427.75 432.56 15.27 o 21 -3 0 41.04 45.14 7.63 o 23 -3 0 66.36 53.36 8.79 o 0 -2 0 13063.30 12623.64 78.61 o 2 -2 0 3542.79 3528.43 43.19 o 4 -2 0 334.63 333.00 9.17 o 6 -2 0 4290.99 4385.93 60.36 o 8 -2 0 2335.92 2386.66 49.72 o 10 -2 0 507.59 494.30 14.98 o 12 -2 0 710.72 722.99 23.84 o 14 -2 0 1221.35 1337.98 35.01 o 16 -2 0 318.32 313.26 11.47 o 18 -2 0 55.23 42.55 6.45 o 20 -2 0 284.46 269.11 11.14 o 22 -2 0 113.31 113.74 10.26 o 24 -2 0 105.68 129.05 10.53 o 1 -1 0 2348.78 2323.10 24.48 o 3 -1 0 5406.90 5613.69 47.66 o 5 -1 0 14175.77 14647.36 93.26 o 7 -1 0 1274.63 1280.12 32.96 o 9 -1 0 1384.52 1529.93 40.25 o 11 -1 0 625.36 638.54 16.49 o 13 -1 0 151.15 151.84 6.47 o 15 -1 0 766.66 751.39 22.04 o 17 -1 0 693.39 720.16 20.26 o 19 -1 0 170.79 171.78 8.51 o 21 -1 0 152.17 169.14 9.67 o 23 -1 0 42.27 40.68 7.02 o 25 -1 0 32.86 35.69 7.83 o 4 0 0 689.85 714.35 17.94 o 6 0 0 1916.56 2056.55 37.07 o 8 0 0 248.88 269.49 7.35 o 10 0 0 376.08 350.46 10.29 o 12 0 0 721.23 713.56 22.96 o 14 0 0 2024.98 2056.99 58.49 o 16 0 0 608.52 610.69 17.90 o 18 0 0 89.74 87.45 6.75 o 20 0 0 146.65 146.90 8.49 o 22 0 0 126.62 115.58 9.36 o 24 0 0 44.65 42.94 8.12 o -5 -11 1 5.69 6.16 7.92 o -3 -11 1 4.39 10.57 18.51 o -1 -11 1 7.02 13.49 7.92 o 1 -11 1 20.41 13.73 26.32 o 3 -11 1 11.12 9.63 7.94 o 5 -11 1 10.70 10.38 23.29 o -12 -10 1 52.47 47.05 9.78 o -10 -10 1 18.82 12.61 7.98 o -8 -10 1 12.03 18.73 7.44 o -6 -10 1 6.49 -6.34 18.45 o -4 -10 1 4.80 -20.81 20.81 o -2 -10 1 29.72 -9.10 17.63 o 0 -10 1 59.78 75.98 5.94 o 2 -10 1 4.25 0.00 14.74 o 4 -10 1 57.69 49.96 8.42 o 6 -10 1 42.59 3.01 24.63 o 8 -10 1 13.95 22.20 6.62 o 10 -10 1 3.26 2.55 5.86 o -15 -9 1 12.40 10.37 15.68 o -13 -9 1 10.39 6.87 7.15 o -11 -9 1 5.14 15.07 6.34 o -9 -9 1 44.52 47.61 7.72 o -7 -9 1 49.75 70.54 7.44 o -5 -9 1 55.88 56.81 8.07 o -3 -9 1 79.52 79.68 7.90 o -1 -9 1 98.91 95.76 8.80 o 1 -9 1 8.67 7.65 17.26 o 3 -9 1 96.75 100.49 7.87 o 5 -9 1 71.47 90.30 8.22 o 7 -9 1 34.80 32.51 6.62 o 9 -9 1 22.09 17.31 6.62 o 11 -9 1 16.47 16.30 7.06 o 13 -9 1 1.22 6.47 14.65 o 15 -9 1 22.64 11.29 8.40 o -18 -8 1 10.13 1.73 7.79 o -16 -8 1 6.66 2.55 6.23 o -14 -8 1 20.50 -3.09 18.77 o -12 -8 1 37.97 34.39 5.77 o -10 -8 1 38.48 35.16 6.34 o -8 -8 1 57.56 77.46 6.16 o -6 -8 1 196.50 173.33 9.10 o -4 -8 1 49.00 45.86 6.93 o -2 -8 1 22.57 29.30 5.28 o 0 -8 1 114.58 107.30 5.28 o 2 -8 1 174.14 167.56 8.69 o 4 -8 1 211.23 190.16 9.30 o 6 -8 1 3.27 2.11 13.22 o 8 -8 1 110.90 98.13 7.15 o 10 -8 1 21.97 -2.44 16.03 o 12 -8 1 148.37 152.36 10.42 o 14 -8 1 14.05 26.34 6.36 o 16 -8 1 18.67 20.77 7.02 o -19 -7 1 49.55 68.14 8.38 o -17 -7 1 2.97 0.00 6.07 o -15 -7 1 119.24 123.92 9.61 o -13 -7 1 4.01 -5.04 14.56 o -11 -7 1 74.26 70.97 6.87 o -9 -7 1 20.34 15.86 4.76 o -7 -7 1 10.95 -12.83 14.61 o -5 -7 1 378.62 379.17 12.41 o -3 -7 1 160.08 171.60 9.23 o -1 -7 1 100.76 102.23 7.90 o 1 -7 1 58.82 51.30 7.00 o 3 -7 1 286.17 295.78 10.94 o 5 -7 1 6.56 3.44 5.29 o 7 -7 1 123.53 131.86 7.92 o 9 -7 1 31.28 31.50 5.44 o 11 -7 1 45.70 46.19 6.19 o 13 -7 1 54.74 54.41 6.95 o 15 -7 1 24.91 17.85 6.14 o 17 -7 1 24.26 -12.88 18.16 o 19 -7 1 10.39 5.28 7.33 o -20 -6 1 81.29 105.04 9.87 o -18 -6 1 36.69 35.51 8.09 o -16 -6 1 48.06 43.56 7.50 o -14 -6 1 77.74 66.21 6.51 o -12 -6 1 215.08 214.21 9.52 o -10 -6 1 594.18 575.44 18.44 o -8 -6 1 189.49 194.94 8.99 o -6 -6 1 314.38 307.25 10.00 o -4 -6 1 259.57 266.19 9.93 o -2 -6 1 216.38 216.58 8.07 o 0 -6 1 5.45 2.18 4.93 o 2 -6 1 253.76 259.38 8.22 o 4 -6 1 51.22 47.07 5.55 o 6 -6 1 22.21 4.60 14.32 o 8 -6 1 277.24 276.48 10.05 o 10 -6 1 192.23 220.23 9.85 o 12 -6 1 91.47 96.07 6.95 o 14 -6 1 8.28 9.94 4.69 o 16 -6 1 52.39 67.66 7.61 o 18 -6 1 11.91 -12.31 17.31 o 20 -6 1 13.44 10.27 15.55 o -23 -5 1 19.54 27.02 6.69 o -21 -5 1 22.19 24.12 6.97 o -19 -5 1 39.78 25.82 7.26 o -17 -5 1 31.83 30.60 6.36 o -15 -5 1 144.00 151.20 8.66 o -13 -5 1 918.11 945.51 26.30 o -11 -5 1 215.39 216.45 9.52 o -9 -5 1 58.89 66.02 5.77 o -7 -5 1 539.47 571.10 17.19 o -5 -5 1 190.42 190.81 6.67 o -3 -5 1 129.54 100.30 5.24 o -1 -5 1 88.27 95.74 4.91 o 1 -5 1 660.44 690.88 21.89 o 3 -5 1 944.25 1014.86 26.17 o 5 -5 1 83.43 84.84 4.85 o 7 -5 1 16.75 5.70 10.59 o 9 -5 1 230.88 236.85 9.58 o 11 -5 1 261.57 255.95 10.72 o 13 -5 1 54.31 57.33 6.73 o 15 -5 1 0.04 3.80 3.80 o 17 -5 1 135.85 132.60 8.51 o 19 -5 1 28.60 23.18 6.16 o 21 -5 1 41.46 37.37 7.89 o -24 -4 1 6.36 -14.23 15.97 o -22 -4 1 22.35 24.12 6.40 o -20 -4 1 14.60 17.15 6.40 o -18 -4 1 95.03 95.47 7.26 o -16 -4 1 176.72 188.84 8.95 o -14 -4 1 128.15 128.98 8.66 o -12 -4 1 48.04 48.38 6.23 o -10 -4 1 110.54 120.96 5.88 o -8 -4 1 974.56 1014.71 26.96 o -6 -4 1 307.37 338.59 9.26 o -4 -4 1 357.21 341.86 11.29 o -2 -4 1 644.60 644.25 18.73 o 0 -4 1 332.84 350.69 10.17 o 2 -4 1 55.63 52.09 3.69 o 4 -4 1 2049.57 2157.75 48.30 o 6 -4 1 354.11 368.99 10.16 o 8 -4 1 323.63 298.81 8.16 o 10 -4 1 304.71 319.36 10.13 o 12 -4 1 3.26 -4.98 4.98 o 14 -4 1 138.32 158.18 9.08 o 16 -4 1 73.51 75.10 6.16 o 18 -4 1 71.99 79.51 7.04 o 20 -4 1 7.62 -5.26 6.12 o 22 -4 1 92.78 73.48 10.20 o -23 -3 1 2.51 0.00 15.97 o -21 -3 1 46.93 54.92 7.26 o -19 -3 1 18.59 -2.61 16.27 o -17 -3 1 48.60 47.59 5.81 o -15 -3 1 97.62 101.06 7.22 o -13 -3 1 591.10 602.31 19.63 o -11 -3 1 556.07 560.18 16.98 o -9 -3 1 403.43 388.08 11.76 o -7 -3 1 301.93 291.02 8.25 o -5 -3 1 401.48 425.87 11.63 o -3 -3 1 371.58 353.91 10.00 o -1 -3 1 382.98 388.25 12.96 o 1 -3 1 2680.65 2681.24 45.22 o 3 -3 1 1695.98 1799.48 38.07 o 5 -3 1 768.55 758.34 19.28 o 7 -3 1 2287.94 2641.47 55.31 o 9 -3 1 1037.75 1053.05 26.93 o 11 -3 1 118.41 134.25 6.14 o 13 -3 1 300.83 290.58 10.26 o 15 -3 1 128.34 129.97 7.92 o 17 -3 1 288.02 266.41 10.57 o 19 -3 1 91.68 89.33 7.59 o 21 -3 1 0.68 -8.75 13.42 o 23 -3 1 71.77 77.99 8.73 o -24 -2 1 8.90 10.16 19.19 o -22 -2 1 94.34 95.21 8.71 o -20 -2 1 34.77 29.35 6.40 o -18 -2 1 53.19 59.86 5.81 o -16 -2 1 206.82 203.71 9.87 o -14 -2 1 167.75 180.16 8.38 o -12 -2 1 159.46 163.42 6.64 o -10 -2 1 359.53 344.03 10.75 o -8 -2 1 4017.59 3936.83 64.13 o -6 -2 1 957.21 1001.51 29.70 o -4 -2 1 1490.64 1374.69 30.42 o -2 -2 1 7245.25 6724.95 61.56 o 0 -2 1 110.66 106.83 2.38 o 2 -2 1 2468.67 2444.70 37.57 o 4 -2 1 940.18 969.82 26.71 o 6 -2 1 3309.01 3730.84 57.79 o 8 -2 1 325.93 330.37 9.85 o 10 -2 1 904.95 1063.03 27.24 o 12 -2 1 965.28 1025.53 28.71 o 14 -2 1 85.12 97.99 6.45 o 16 -2 1 63.67 55.16 6.16 o 18 -2 1 306.96 305.13 11.45 o 20 -2 1 31.81 7.87 15.46 o 22 -2 1 66.38 52.95 7.28 o 24 -2 1 17.88 -13.68 17.46 o -25 -1 1 8.21 -6.98 16.29 o -23 -1 1 98.30 111.33 9.89 o -21 -1 1 23.80 15.68 6.38 o -19 -1 1 163.71 135.72 8.44 o -17 -1 1 418.20 417.33 13.36 o -15 -1 1 146.37 181.36 8.71 o -13 -1 1 14.23 10.40 3.18 o -11 -1 1 208.11 224.92 6.93 o -9 -1 1 899.71 1029.82 23.20 o -7 -1 1 1033.61 1097.33 30.51 o -5 -1 1 2699.37 2616.12 40.99 o -3 -1 1 20661.15 18378.57 93.37 o -1 -1 1 3380.23 2971.36 33.86 o 1 -1 1 6470.90 5868.88 48.05 o 3 -1 1 1380.58 1480.89 28.09 o 5 -1 1 187.27 195.22 5.75 o 7 -1 1 609.34 647.98 17.08 o 9 -1 1 326.88 334.52 11.71 o 11 -1 1 1047.19 1126.59 27.83 o 13 -1 1 157.45 149.58 7.02 o 15 -1 1 211.48 228.56 9.69 o 17 -1 1 128.18 132.91 8.22 o 19 -1 1 12.48 7.59 4.67 o 21 -1 1 39.17 45.68 6.98 o 23 -1 1 52.96 47.15 7.28 o 25 -1 1 8.02 10.73 18.56 o -24 0 1 90.18 99.99 9.30 o -22 0 1 38.08 29.35 6.69 o -20 0 1 107.09 93.48 7.55 o -18 0 1 193.18 176.40 9.01 o -16 0 1 1.23 1.75 4.65 o -14 0 1 184.67 174.94 7.26 o -12 0 1 39.35 47.64 4.04 o -10 0 1 38.03 40.14 3.18 o -8 0 1 2948.21 3103.88 53.47 o -6 0 1 2437.01 2445.26 41.72 o -4 0 1 5312.35 5302.38 51.98 o -2 0 1 6207.39 5717.24 45.49 o 0 0 1 1764.44 1605.15 15.93 o 2 0 1 201.14 210.93 5.79 o 4 0 1 1038.53 1082.13 25.29 o 6 0 1 247.55 266.09 7.54 o 8 0 1 86.42 84.07 3.80 o 10 0 1 46.66 48.34 3.80 o 12 0 1 337.46 341.31 9.37 o 14 0 1 419.66 433.63 12.61 o 16 0 1 64.29 56.63 6.45 o 18 0 1 3.27 -6.69 13.97 o 20 0 1 48.15 52.95 6.40 o 22 0 1 1.73 3.49 5.24 o 24 0 1 7.93 0.00 18.29 o -10 -10 2 2.54 -9.52 12.09 o -8 -10 2 34.97 42.22 7.70 o -6 -10 2 31.84 -9.36 19.54 o -4 -10 2 47.44 46.43 8.68 o -2 -10 2 3.08 0.00 10.90 o 0 -10 2 15.85 14.88 4.61 o 2 -10 2 18.91 33.05 6.84 o 4 -10 2 11.93 18.10 5.68 o 6 -10 2 6.47 -6.08 17.74 o 8 -10 2 18.98 16.97 6.93 o 10 -10 2 42.91 59.57 7.66 o -13 -9 2 3.43 -19.98 19.98 o -11 -9 2 55.59 48.67 8.07 o -9 -9 2 12.19 8.23 16.98 o -7 -9 2 20.60 24.17 6.10 o -5 -9 2 60.76 66.45 7.72 o -3 -9 2 7.11 8.11 13.99 o -1 -9 2 68.37 60.55 8.90 o 1 -9 2 58.67 67.66 7.32 o 3 -9 2 36.25 34.85 6.76 o 5 -9 2 47.94 45.00 7.15 o 7 -9 2 29.68 27.50 6.43 o 9 -9 2 42.96 50.60 6.89 o 11 -9 2 24.99 8.93 13.66 o 13 -9 2 58.85 66.17 8.68 o -16 -8 2 19.98 18.31 6.84 o -14 -8 2 54.52 58.23 8.36 o -12 -8 2 9.47 -2.63 12.88 o -10 -8 2 12.67 -2.61 16.91 o -8 -8 2 4.15 -4.63 13.64 o -6 -8 2 45.79 40.36 5.84 o -4 -8 2 175.34 170.96 9.10 o -2 -8 2 109.06 107.10 7.55 o 0 -8 2 151.67 139.08 7.55 o 2 -8 2 177.89 186.45 8.64 o 4 -8 2 40.91 30.70 5.55 o 6 -8 2 13.49 10.79 4.12 o 8 -8 2 103.02 111.66 7.66 o 10 -8 2 2.21 -7.61 16.01 o 12 -8 2 4.63 -1.36 5.97 o 14 -8 2 60.17 59.06 8.05 o 16 -8 2 51.94 48.18 9.63 o -19 -7 2 46.71 40.91 8.40 o -17 -7 2 42.35 42.22 8.05 o -15 -7 2 13.92 8.47 14.48 o -13 -7 2 77.61 80.34 8.09 o -11 -7 2 26.59 29.10 5.83 o -9 -7 2 44.50 48.14 5.72 o -7 -7 2 7.01 8.20 4.10 o -5 -7 2 2.85 3.71 13.55 o -3 -7 2 365.92 373.93 12.41 o -1 -7 2 50.21 43.62 6.98 o 1 -7 2 72.89 76.59 6.98 o 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