#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/43/2204353.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_2204353_Fobs loop_ _publ_author_name 'Bolte, Michael' 'Sakhaii, Peyman' _publ_section_title ; N,N'-bis(tert-butoxycarbonyl)cystamine ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1682 _journal_page_last o1683 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.589 _cell_angle_gamma 90.000 _cell_length_a 19.6740 _cell_length_b 9.6968 _cell_length_c 9.8462 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.7492 _[local]_cod_data_source_file is6000Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pey4 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 218.46 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 3504.68 3360.08 55.70 o 4 0 0 10291.19 9660.20 70.86 o 6 0 0 15445.92 14932.74 329.35 o 8 0 0 26741.45 25857.78 138.77 o 10 0 0 2506.31 2539.72 109.29 o 12 0 0 35.19 10.61 21.89 o 14 0 0 2.81 7.22 25.38 o 16 0 0 223.59 233.65 54.60 o 18 0 0 17.31 40.44 53.01 o 20 0 0 532.62 475.07 80.39 o 22 0 0 164.58 248.61 83.92 o 24 0 0 315.99 367.11 101.96 o 3 1 0 5892.21 5860.54 69.41 o 7 1 0 8786.90 8484.05 158.69 o 9 1 0 1077.48 1171.45 24.12 o 11 1 0 4801.23 4804.39 51.22 o 13 1 0 410.51 443.72 23.98 o 15 1 0 717.47 690.05 47.08 o 17 1 0 16.30 -8.66 35.16 o 19 1 0 126.33 94.85 47.32 o 21 1 0 5.53 -43.56 43.56 o 23 1 0 148.43 166.97 59.15 o 25 1 0 32.00 66.56 72.03 o 0 2 0 8853.98 8751.23 109.10 o 2 2 0 2394.23 2367.20 29.79 o 4 2 0 18734.37 17975.86 191.06 o 6 2 0 2186.09 2241.45 31.50 o 8 2 0 149.60 168.38 15.90 o 10 2 0 78.81 72.63 16.22 o 12 2 0 3964.92 3981.63 54.21 o 14 2 0 8.17 21.81 22.32 o 16 2 0 3281.53 3092.04 102.16 o 18 2 0 127.44 75.69 39.98 o 20 2 0 6.88 5.23 43.28 o 22 2 0 372.39 417.35 60.42 o 24 2 0 331.57 389.72 75.44 o 1 3 0 7601.10 7330.02 68.99 o 3 3 0 432.13 420.22 15.74 o 5 3 0 1177.83 1106.56 24.65 o 7 3 0 1274.54 1263.92 28.55 o 9 3 0 3744.32 3637.62 55.41 o 11 3 0 0.82 -5.75 16.73 o 13 3 0 0.26 1.78 19.47 o 15 3 0 224.20 324.94 44.28 o 17 3 0 374.64 321.71 44.21 o 19 3 0 301.90 304.24 50.95 o 21 3 0 336.77 246.09 64.57 o 23 3 0 56.16 120.43 83.59 o 0 4 0 1963.88 2032.83 46.80 o 2 4 0 2163.70 2157.22 31.96 o 4 4 0 296.98 303.14 18.61 o 6 4 0 57.53 24.96 15.41 o 8 4 0 11.30 14.76 17.01 o 10 4 0 930.92 974.17 31.71 o 12 4 0 651.17 651.35 31.96 o 14 4 0 255.31 284.86 35.34 o 16 4 0 105.16 93.86 35.06 o 18 4 0 7.89 12.53 38.03 o 20 4 0 142.08 182.94 105.41 o 22 4 0 12.94 36.73 95.12 o 1 5 0 503.45 443.43 20.49 o 3 5 0 4329.14 4415.86 50.31 o 5 5 0 2656.04 2642.99 46.15 o 7 5 0 253.18 255.65 20.48 o 9 5 0 861.06 802.34 32.21 o 11 5 0 9.23 29.16 28.82 o 13 5 0 221.84 175.22 29.36 o 15 5 0 0.02 2.66 46.70 o 17 5 0 45.62 -44.55 44.55 o 19 5 0 113.32 134.31 59.47 o 21 5 0 358.50 371.37 91.57 o 0 6 0 6717.65 7060.45 103.08 o 2 6 0 5391.37 5127.88 63.90 o 4 6 0 1543.55 1455.32 48.45 o 6 6 0 2143.49 2036.30 39.79 o 8 6 0 934.66 921.39 37.57 o 10 6 0 302.41 351.40 34.00 o 12 6 0 1507.96 1428.45 47.78 o 14 6 0 22.42 -2.93 38.60 o 16 6 0 1181.82 1046.51 136.64 o 18 6 0 13.92 -6.77 49.36 o 20 6 0 0.29 -22.93 58.56 o 1 7 0 84.33 71.96 23.74 o 3 7 0 261.54 244.98 30.46 o 5 7 0 1542.56 1493.51 44.71 o 7 7 0 574.88 557.94 36.28 o 9 7 0 56.59 16.62 24.35 o 11 7 0 133.62 118.66 38.25 o 13 7 0 0.17 52.56 58.45 o 15 7 0 219.40 132.64 67.33 o 17 7 0 1.79 80.82 56.55 o 19 7 0 10.08 84.45 66.83 o 0 8 0 9807.78 9721.64 344.89 o 2 8 0 826.05 817.58 40.90 o 4 8 0 25.42 62.27 31.77 o 6 8 0 3600.18 3553.76 77.07 o 8 8 0 1231.46 1183.99 57.09 o 10 8 0 0.78 -34.58 38.55 o 12 8 0 64.92 90.20 40.72 o 14 8 0 32.41 -37.49 95.59 o 16 8 0 41.61 -63.67 63.67 o 18 8 0 27.31 -27.91 62.45 o 1 9 0 15.36 34.60 45.74 o 3 9 0 1323.80 1391.70 72.67 o 5 9 0 1084.25 914.59 82.23 o 7 9 0 108.81 47.94 47.95 o 9 9 0 60.15 96.06 53.56 o 11 9 0 325.47 346.05 63.89 o 13 9 0 162.99 174.07 89.95 o 15 9 0 18.38 -64.53 64.53 o 17 9 0 8.48 -48.16 83.12 o 0 10 0 19.02 35.71 77.48 o 2 10 0 72.78 101.90 51.31 o 4 10 0 362.36 422.10 65.68 o 6 10 0 400.36 373.94 61.70 o 8 10 0 146.48 114.97 75.35 o 10 10 0 89.66 65.31 72.64 o 12 10 0 59.00 -22.50 77.19 o 14 10 0 29.91 63.90 70.65 o 16 10 0 55.80 173.78 100.83 o 1 11 0 435.27 571.01 104.41 o 3 11 0 296.77 214.06 82.38 o 5 11 0 752.02 797.08 134.67 o 7 11 0 322.34 289.14 67.79 o 9 11 0 58.95 310.38 90.29 o 11 11 0 54.29 75.55 73.76 o 0 12 0 426.05 338.39 131.29 o 2 12 0 305.87 281.23 93.92 o 4 12 0 168.23 -49.14 103.24 o 6 12 0 252.77 573.20 157.24 o -25 1 1 54.63 61.85 79.55 o -23 1 1 160.77 126.51 118.28 o -21 1 1 53.21 7.73 59.80 o -19 1 1 64.60 37.59 39.00 o -17 1 1 20.39 34.59 30.62 o -15 1 1 1212.24 1173.87 35.07 o -13 1 1 4.09 4.11 18.97 o -11 1 1 88.55 42.41 23.16 o -7 1 1 13518.06 12898.58 99.65 o -5 1 1 19.40 12.94 9.65 o -3 1 1 34284.75 32485.26 170.51 o -1 1 1 4605.95 4526.18 34.80 o 1 1 1 416.19 450.95 10.57 o 3 1 1 47723.00 45782.39 443.18 o 5 1 1 9744.50 9501.14 100.90 o 7 1 1 641.61 674.06 18.83 o 9 1 1 2.93 -10.07 10.07 o 11 1 1 3088.75 3234.98 49.96 o 13 1 1 776.25 767.30 43.04 o 15 1 1 196.55 205.48 40.92 o 17 1 1 503.79 545.01 70.56 o 19 1 1 722.35 776.35 60.23 o 21 1 1 375.92 411.32 66.47 o 23 1 1 365.69 383.75 67.81 o 25 1 1 203.11 155.95 162.34 o -24 2 1 32.05 15.62 139.53 o -22 2 1 3.11 -44.58 44.58 o -20 2 1 0.54 37.95 44.80 o -18 2 1 48.32 47.68 50.80 o -16 2 1 1067.60 1019.87 50.27 o -14 2 1 2126.94 2091.05 48.66 o -12 2 1 2811.07 2728.02 44.86 o -10 2 1 209.34 169.54 18.99 o -8 2 1 3983.50 3998.78 47.14 o -6 2 1 14126.08 14128.35 313.28 o -4 2 1 2934.63 2802.55 56.63 o -2 2 1 14058.76 13967.24 333.98 o 0 2 1 103.99 96.64 10.58 o 2 2 1 36.83 41.63 15.29 o 4 2 1 148.34 158.40 14.86 o 6 2 1 792.63 821.87 19.02 o 8 2 1 2205.76 2249.28 34.20 o 10 2 1 2534.13 2498.44 36.45 o 12 2 1 6291.05 5995.90 73.85 o 14 2 1 17.17 42.44 35.09 o 16 2 1 55.98 22.15 36.98 o 18 2 1 1306.11 1296.47 63.95 o 20 2 1 476.61 483.01 58.41 o 22 2 1 303.99 412.74 72.18 o 24 2 1 51.33 113.10 66.10 o -23 3 1 48.37 155.76 83.79 o -21 3 1 55.39 -47.14 51.44 o -19 3 1 31.54 -32.55 53.35 o -17 3 1 3.41 21.88 31.05 o -15 3 1 523.13 465.01 32.97 o -13 3 1 573.25 525.96 29.31 o -11 3 1 0.71 4.62 18.41 o -9 3 1 4012.82 4173.02 50.33 o -7 3 1 680.11 650.27 21.61 o -5 3 1 2865.56 3108.65 36.10 o -3 3 1 148.49 123.74 13.09 o -1 3 1 2039.86 2171.69 24.66 o 1 3 1 6196.23 6111.05 60.96 o 3 3 1 1438.31 1545.80 29.71 o 5 3 1 1651.11 1731.54 32.31 o 7 3 1 1293.71 1332.51 28.58 o 9 3 1 3.43 6.33 18.98 o 11 3 1 13.11 49.26 28.68 o 13 3 1 1282.57 1293.44 39.99 o 15 3 1 0.51 -28.74 31.95 o 17 3 1 40.37 59.59 38.63 o 19 3 1 350.20 313.04 51.63 o 21 3 1 30.48 21.70 53.87 o 23 3 1 1.40 111.80 86.10 o -22 4 1 36.90 57.26 70.01 o -20 4 1 336.37 358.20 66.23 o -18 4 1 0.13 -40.06 49.00 o -16 4 1 317.12 355.70 41.78 o -14 4 1 2257.48 2166.85 54.03 o -12 4 1 5577.72 5551.66 70.31 o -10 4 1 1593.92 1555.19 35.96 o -8 4 1 82.12 72.04 24.57 o -6 4 1 10451.47 10197.30 78.96 o -4 4 1 23687.47 23977.39 177.17 o -2 4 1 1673.11 1559.85 28.79 o 0 4 1 706.79 829.28 27.99 o 2 4 1 5740.74 5960.76 52.99 o 4 4 1 546.42 449.18 22.45 o 6 4 1 788.26 726.45 28.17 o 8 4 1 210.23 199.45 21.48 o 10 4 1 833.58 839.93 31.70 o 12 4 1 441.33 450.85 28.55 o 14 4 1 538.95 520.88 40.62 o 16 4 1 258.88 275.12 45.27 o 18 4 1 1026.71 1095.74 76.03 o 20 4 1 82.73 52.15 54.65 o 22 4 1 398.45 469.91 81.18 o -21 5 1 4.05 125.22 72.65 o -19 5 1 1.87 30.83 58.98 o -17 5 1 81.72 129.93 62.71 o -15 5 1 417.09 468.15 55.02 o -13 5 1 242.80 199.33 30.07 o -11 5 1 16.92 26.57 22.88 o -9 5 1 4024.22 3935.24 64.08 o -7 5 1 1082.48 1067.52 26.61 o -5 5 1 0.19 9.26 14.59 o -3 5 1 823.47 776.16 29.10 o -1 5 1 4302.61 4401.31 81.19 o 1 5 1 1592.38 1594.88 30.04 o 3 5 1 358.40 353.65 29.24 o 5 5 1 1013.34 1025.32 37.43 o 7 5 1 788.97 726.77 26.38 o 9 5 1 306.51 326.02 26.61 o 11 5 1 5.89 0.92 21.13 o 13 5 1 24.17 24.17 28.21 o 15 5 1 16.66 26.49 36.16 o 17 5 1 18.48 38.36 49.10 o 19 5 1 712.91 695.84 71.73 o 21 5 1 148.45 316.29 100.53 o -20 6 1 64.80 112.91 60.28 o -18 6 1 34.60 -6.01 57.10 o -16 6 1 33.85 66.55 47.95 o -14 6 1 53.58 86.42 35.51 o -12 6 1 215.11 138.33 34.71 o -10 6 1 933.61 934.01 48.12 o -8 6 1 1274.93 1367.52 42.52 o -6 6 1 87.67 101.63 25.98 o -4 6 1 5.34 28.41 19.73 o -2 6 1 1904.26 1930.22 42.67 o 0 6 1 1595.06 1639.11 36.03 o 2 6 1 868.95 919.20 32.11 o 4 6 1 615.94 632.32 46.78 o 6 6 1 132.12 121.89 25.06 o 8 6 1 328.17 337.43 26.54 o 10 6 1 44.52 28.50 23.63 o 12 6 1 352.03 311.11 34.52 o 14 6 1 23.03 108.87 40.45 o 16 6 1 11.80 66.78 42.24 o 18 6 1 746.94 882.55 139.31 o 20 6 1 0.99 2.29 73.47 o -19 7 1 0.84 28.16 72.16 o -17 7 1 40.51 57.06 70.40 o -15 7 1 744.86 810.41 71.11 o -13 7 1 90.37 72.26 47.48 o -11 7 1 30.53 12.86 32.93 o -9 7 1 2889.97 2848.99 128.79 o -7 7 1 2082.38 2087.04 61.48 o -5 7 1 709.99 692.13 35.81 o -3 7 1 2590.74 2637.77 54.58 o -1 7 1 1289.74 1195.48 39.87 o 1 7 1 1882.13 1882.04 68.62 o 3 7 1 4392.53 4420.84 58.98 o 5 7 1 624.74 634.06 33.47 o 7 7 1 273.09 197.27 33.54 o 9 7 1 322.47 329.55 34.94 o 11 7 1 820.84 744.71 72.03 o 13 7 1 627.98 599.73 46.06 o 15 7 1 367.31 440.69 63.78 o 17 7 1 56.57 13.69 57.09 o 19 7 1 509.94 475.85 94.72 o -18 8 1 130.89 190.26 86.25 o -16 8 1 158.27 78.84 69.19 o -14 8 1 342.47 348.07 55.24 o -12 8 1 128.78 79.62 42.24 o -10 8 1 867.37 800.45 54.70 o -8 8 1 27.24 77.23 34.41 o -6 8 1 1.92 42.78 35.04 o -4 8 1 2163.76 2172.71 63.75 o -2 8 1 344.82 379.44 46.05 o 0 8 1 3.02 88.50 32.11 o 2 8 1 566.45 532.48 41.87 o 4 8 1 142.06 129.56 47.79 o 6 8 1 658.22 712.20 41.97 o 8 8 1 65.81 69.45 37.96 o 10 8 1 505.51 445.37 45.22 o 12 8 1 12.86 24.89 45.51 o 14 8 1 0.32 18.75 69.72 o 16 8 1 18.55 56.56 61.80 o 18 8 1 0.24 4.91 70.25 o -17 9 1 33.25 -27.95 129.19 o -15 9 1 8.02 62.13 76.83 o -13 9 1 1.66 8.72 47.98 o -11 9 1 535.89 586.93 58.32 o -9 9 1 1217.14 1266.03 64.09 o -7 9 1 236.15 226.49 44.28 o -5 9 1 111.53 93.73 37.88 o -3 9 1 2967.32 3175.34 116.12 o -1 9 1 1441.11 1423.18 85.31 o 1 9 1 320.10 270.57 42.30 o 3 9 1 868.15 933.61 56.95 o 5 9 1 561.68 599.39 49.44 o 7 9 1 227.17 214.30 52.23 o 9 9 1 16.03 65.72 54.36 o 11 9 1 60.66 70.38 45.88 o 13 9 1 90.81 67.79 47.37 o 15 9 1 152.50 141.11 63.01 o 17 9 1 303.56 371.79 101.12 o -14 10 1 783.70 814.05 105.69 o -12 10 1 520.48 536.15 68.19 o -10 10 1 182.03 165.30 52.14 o -8 10 1 1158.20 1156.02 98.48 o -6 10 1 1425.55 1373.41 228.41 o -4 10 1 346.90 439.02 78.52 o -2 10 1 408.66 460.42 63.03 o 0 10 1 1152.68 1148.03 75.86 o 2 10 1 398.42 309.63 54.10 o 4 10 1 2.66 -12.24 52.32 o 6 10 1 156.96 152.03 86.87 o 8 10 1 457.97 476.62 68.78 o 10 10 1 1.92 -44.08 52.01 o 12 10 1 997.74 1041.22 106.26 o 14 10 1 101.99 139.24 118.14 o 16 10 1 5.76 157.10 124.29 o -11 11 1 36.31 -41.59 107.91 o -9 11 1 16.53 -45.81 125.12 o -7 11 1 34.04 83.27 78.13 o -5 11 1 25.71 -55.78 55.78 o -3 11 1 19.09 -8.97 52.80 o -1 11 1 18.06 -3.82 66.95 o 1 11 1 1.86 53.79 75.53 o 3 11 1 153.03 20.05 131.03 o 5 11 1 308.22 377.51 139.57 o 7 11 1 7.99 -67.06 67.06 o 9 11 1 0.96 -33.99 71.67 o 11 11 1 66.89 56.23 90.86 o -8 12 1 84.23 34.00 130.43 o -6 12 1 142.01 327.53 152.62 o -2 12 1 382.18 424.35 95.19 o 0 12 1 82.84 142.34 148.26 o 2 12 1 172.25 333.20 137.76 o 4 12 1 175.56 345.43 143.91 o 6 12 1 0.69 -82.43 114.95 o -24 0 2 44.38 -23.96 92.95 o -22 0 2 101.04 10.72 69.63 o -20 0 2 213.27 235.22 67.00 o -18 0 2 2525.15 2582.70 87.06 o -16 0 2 334.55 338.43 38.79 o -14 0 2 455.87 481.11 45.59 o -12 0 2 1065.22 982.16 43.57 o -10 0 2 5550.23 5370.57 82.14 o -8 0 2 570.86 469.30 28.63 o -6 0 2 2376.34 2064.15 66.64 o -4 0 2 5162.50 4898.15 60.24 o -2 0 2 30062.05 27188.61 302.90 o 0 0 2 6904.16 6916.64 113.92 o 2 0 2 33156.16 32220.26 356.06 o 4 0 2 5832.85 5737.23 72.81 o 6 0 2 23410.36 23197.84 313.05 o 8 0 2 2778.46 3134.33 98.62 o 10 0 2 244.12 282.65 45.86 o 12 0 2 1434.46 1296.72 91.79 o 14 0 2 1042.04 1062.15 111.38 o 16 0 2 1383.10 1505.91 131.00 o 18 0 2 144.80 84.14 58.95 o 20 0 2 1066.68 963.24 128.22 o 22 0 2 145.38 246.55 88.59 o 24 0 2 68.58 -52.65 82.38 o -25 1 2 10.42 20.24 92.25 o -23 1 2 39.38 -3.73 63.13 o -21 1 2 0.37 18.51 47.61 o -19 1 2 190.35 178.63 42.86 o -17 1 2 140.52 190.90 35.79 o -15 1 2 227.82 205.78 32.58 o -13 1 2 548.08 571.18 36.17 o -11 1 2 1210.75 1270.67 31.30 o -9 1 2 6765.79 6600.08 65.23 o -7 1 2 24.31 39.85 12.91 o -5 1 2 109.82 117.66 15.09 o -3 1 2 10011.58 9532.48 89.81 o -1 1 2 5173.71 4749.36 36.65 o 1 1 2 8.93 10.07 10.92 o 3 1 2 1449.40 1367.69 22.70 o 5 1 2 63.94 91.07 10.69 o 7 1 2 369.39 398.47 13.68 o 9 1 2 4050.13 3892.79 64.26 o 11 1 2 590.93 572.62 24.79 o 13 1 2 143.09 149.10 35.01 o 15 1 2 1895.13 1727.05 60.56 o 17 1 2 979.31 781.72 84.29 o 19 1 2 15.76 37.07 42.85 o 21 1 2 21.96 -3.68 58.04 o 23 1 2 109.24 188.56 64.33 o -24 2 2 180.78 246.85 89.82 o -22 2 2 34.84 -35.40 58.20 o -20 2 2 88.87 126.33 55.77 o -18 2 2 1351.11 1225.94 59.67 o -16 2 2 781.03 795.71 37.07 o -14 2 2 1.71 -19.92 19.92 o -12 2 2 754.25 684.00 28.47 o -10 2 2 3351.87 3288.43 40.04 o -8 2 2 119.48 203.55 15.75 o -6 2 2 1818.14 1865.90 26.95 o -4 2 2 3000.45 3149.65 38.97 o -2 2 2 1550.50 1737.30 20.22 o 0 2 2 1822.65 1842.52 31.11 o 2 2 2 882.56 897.50 21.11 o 4 2 2 1054.73 1114.54 25.11 o 6 2 2 886.88 1113.30 27.38 o 8 2 2 123.43 93.54 16.51 o 10 2 2 2252.05 2366.69 45.50 o 12 2 2 283.02 224.40 35.62 o 14 2 2 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