#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/90/2019023.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_2019023_Fobs loop_ _publ_author_name 'Benylles, Amina' 'Cairns, Donald' 'Cox, Philip J.' 'Kay, Graeme' _publ_section_title ; Three salts from the reactions of cysteamine and cystamine with L-(+)-tartaric acid ; _journal_coeditor_code YP3029 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 658 _journal_page_last 664 _journal_volume 69 _journal_year 2013 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.7281 _cell_length_b 9.3699 _cell_length_c 24.6770 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.7663 _[local]_cod_data_source_file yp3029IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2010src0309 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 120.18 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 16.90 23.33 14.04 o 4 0 0 2285.59 2222.41 176.01 o 6 0 0 931.25 853.82 82.39 o 1 1 0 4022.33 3666.10 74.66 o 2 1 0 187.01 161.10 27.49 o 3 1 0 1452.09 1613.16 55.69 o 4 1 0 959.94 855.67 31.96 o 5 1 0 1240.62 1317.40 70.54 o 6 1 0 22.01 98.44 24.53 o 7 1 0 58.86 91.11 39.04 o 0 2 0 713.37 838.36 52.84 o 1 2 0 11524.63 11413.45 390.34 o 2 2 0 1006.57 901.19 43.01 o 3 2 0 161.14 202.38 17.84 o 4 2 0 0.42 -1.42 10.85 o 5 2 0 2556.76 2703.72 85.29 o 6 2 0 403.42 628.43 53.68 o 7 2 0 278.75 288.91 66.47 o 1 3 0 8511.81 8744.38 371.79 o 2 3 0 2.45 45.59 50.30 o 3 3 0 494.30 515.56 17.36 o 4 3 0 1210.93 1343.10 55.52 o 5 3 0 382.43 555.83 60.09 o 6 3 0 8.50 5.62 18.85 o 7 3 0 0.05 -8.05 21.59 o 0 4 0 1058.77 1078.65 103.92 o 1 4 0 683.20 746.70 46.49 o 2 4 0 792.37 693.85 18.81 o 3 4 0 8.73 286.29 58.74 o 4 4 0 0.19 102.28 29.96 o 5 4 0 2.83 56.77 40.90 o 6 4 0 521.68 549.29 55.01 o 7 4 0 129.28 101.50 29.34 o 1 5 0 43.40 57.25 9.92 o 2 5 0 1457.09 1581.76 78.79 o 3 5 0 338.48 364.46 38.38 o 4 5 0 222.83 185.10 41.11 o 5 5 0 25.11 48.11 18.45 o 6 5 0 1.72 0.64 18.59 o 0 6 0 410.78 436.11 22.10 o 1 6 0 135.59 145.69 9.67 o 2 6 0 0.08 21.14 10.28 o 4 6 0 125.67 214.82 38.33 o 5 6 0 329.37 423.17 76.77 o 6 6 0 213.61 308.24 56.22 o 1 7 0 278.17 285.22 30.70 o 2 7 0 572.65 601.74 31.88 o 3 7 0 28.87 99.64 19.34 o 4 7 0 0.86 106.73 48.68 o 5 7 0 7.46 -4.44 22.92 o 6 7 0 35.91 92.60 49.00 o 0 8 0 22.05 13.27 15.18 o 1 8 0 169.24 173.14 15.66 o 2 8 0 84.59 109.12 15.89 o 3 8 0 257.33 318.31 52.43 o 4 8 0 240.47 327.67 61.79 o 5 8 0 74.57 123.98 33.28 o 1 9 0 337.25 414.68 35.54 o 2 9 0 0.07 17.93 31.83 o 3 9 0 26.01 76.67 69.28 o 4 9 0 81.74 123.58 48.68 o 5 9 0 38.16 53.88 35.07 o 0 10 0 20.54 35.58 28.09 o 1 10 0 23.03 17.25 32.56 o 2 10 0 19.31 48.32 31.09 o 3 10 0 363.44 440.48 55.70 o 4 10 0 416.27 471.85 84.26 o 1 11 0 0.11 -35.58 35.58 o 2 11 0 25.42 14.27 31.85 o 0 12 0 2.45 -18.21 33.28 o 1 12 0 7.12 5.00 55.24 o 1 0 1 1948.18 1651.71 36.27 o 2 0 1 43.43 60.25 10.80 o 3 0 1 468.50 491.67 45.13 o 4 0 1 756.08 754.39 24.76 o 5 0 1 250.58 310.43 20.38 o 6 0 1 266.04 305.35 41.81 o 7 0 1 245.72 270.55 54.65 o -7 1 1 375.16 391.15 61.79 o -6 1 1 225.52 333.53 26.98 o -5 1 1 1324.54 1635.43 117.02 o -4 1 1 29.36 48.89 17.26 o -3 1 1 476.64 743.45 68.52 o -2 1 1 2213.07 2179.32 61.62 o -1 1 1 6174.05 5858.06 210.72 o 1 1 1 6148.56 5805.98 139.06 o 2 1 1 2228.78 2281.06 78.78 o 3 1 1 478.54 631.89 27.05 o 4 1 1 27.82 26.36 3.78 o 5 1 1 1320.99 1376.05 132.88 o 6 1 1 230.24 297.20 51.52 o 7 1 1 380.06 325.06 66.47 o -7 2 1 36.05 67.41 52.43 o -6 2 1 327.46 373.96 44.45 o -5 2 1 179.40 226.57 22.40 o -4 2 1 234.83 238.32 27.42 o -3 2 1 5.92 96.11 49.09 o -2 2 1 780.99 824.93 27.93 o -1 2 1 420.07 429.25 12.69 o 0 2 1 14442.19 18870.79 270.35 o 1 2 1 406.75 394.99 14.10 o 2 2 1 766.17 849.03 61.89 o 3 2 1 4.71 59.51 7.69 o 4 2 1 234.20 234.03 17.63 o 5 2 1 178.37 196.32 37.14 o 6 2 1 333.05 443.70 53.42 o 7 2 1 37.53 26.51 39.11 o -7 3 1 465.00 436.51 44.36 o -6 3 1 89.59 144.71 23.27 o -5 3 1 37.79 11.23 15.13 o -4 3 1 905.06 965.61 51.77 o -3 3 1 117.30 320.59 124.86 o -2 3 1 2132.29 2106.94 39.71 o -1 3 1 2025.60 2158.90 85.57 o 0 3 1 4231.37 5333.60 100.65 o 1 3 1 2074.80 2243.64 100.38 o 2 3 1 2098.10 2032.78 39.51 o 3 3 1 119.21 249.25 56.17 o 4 3 1 905.24 825.67 60.04 o 5 3 1 34.10 31.27 21.76 o 6 3 1 92.46 121.96 24.98 o 7 3 1 465.05 520.29 174.14 o -7 4 1 29.17 19.62 22.07 o -6 4 1 522.32 577.70 42.02 o -5 4 1 168.65 192.37 22.49 o -4 4 1 511.23 582.02 40.09 o -3 4 1 896.82 816.89 53.28 o -2 4 1 742.60 850.35 33.45 o -1 4 1 663.07 740.28 31.05 o 0 4 1 4460.67 6052.43 189.64 o 1 4 1 678.78 724.93 20.55 o 2 4 1 744.93 926.18 63.59 o 3 4 1 895.06 867.98 52.19 o 4 4 1 507.89 575.03 79.93 o 5 4 1 168.35 224.38 50.24 o 6 4 1 518.82 592.04 68.05 o 7 4 1 27.26 44.00 51.64 o -6 5 1 298.30 332.50 67.34 o -5 5 1 558.49 715.13 45.19 o -4 5 1 118.76 138.29 109.07 o -3 5 1 441.97 582.67 25.14 o -2 5 1 650.33 841.79 73.97 o -1 5 1 1707.63 1901.93 71.74 o 0 5 1 1269.34 1562.41 62.63 o 1 5 1 1731.87 1824.02 77.05 o 2 5 1 642.85 699.30 34.79 o 3 5 1 425.25 544.45 33.36 o 4 5 1 119.27 115.92 15.37 o 5 5 1 561.97 688.30 80.50 o 6 5 1 299.89 352.36 82.17 o -6 6 1 4.59 23.14 30.29 o -5 6 1 140.74 124.62 28.26 o -4 6 1 446.04 459.93 42.95 o -3 6 1 1567.82 1634.09 54.59 o -2 6 1 452.75 507.83 35.14 o -1 6 1 23.21 18.52 6.63 o 0 6 1 579.36 713.08 30.64 o 1 6 1 24.43 17.84 6.55 o 2 6 1 451.87 558.71 32.47 o 3 6 1 1538.70 1563.71 59.19 o 4 6 1 444.77 592.33 43.45 o 5 6 1 143.00 93.97 37.15 o 6 6 1 3.77 73.92 28.83 o -6 7 1 1.38 14.53 58.04 o -5 7 1 60.13 49.00 28.09 o -4 7 1 389.03 378.19 60.85 o -3 7 1 265.45 321.14 64.21 o -2 7 1 217.22 275.89 34.71 o -1 7 1 814.50 868.97 31.87 o 0 7 1 673.28 795.69 35.17 o 1 7 1 806.95 859.49 48.57 o 2 7 1 221.20 287.87 41.62 o 3 7 1 259.06 254.20 29.68 o 4 7 1 377.41 444.50 93.62 o 5 7 1 62.64 13.11 41.19 o 6 7 1 1.20 -16.16 25.83 o -5 8 1 39.03 7.02 31.45 o -4 8 1 359.22 329.55 61.79 o -3 8 1 162.51 132.94 52.43 o -2 8 1 96.00 190.73 42.43 o -1 8 1 95.00 123.67 18.13 o 0 8 1 2.33 26.03 12.87 o 1 8 1 89.20 100.62 13.19 o 2 8 1 99.38 125.82 30.98 o 3 8 1 173.10 195.34 34.64 o 4 8 1 355.65 317.31 56.17 o 5 8 1 38.63 99.50 33.74 o -5 9 1 82.87 52.06 41.90 o -4 9 1 62.16 161.03 50.56 o -3 9 1 381.42 482.57 140.43 o -2 9 1 618.71 705.53 53.08 o -1 9 1 273.04 324.12 64.04 o 0 9 1 268.19 226.78 27.44 o 1 9 1 280.50 317.67 41.08 o 2 9 1 607.35 638.26 41.10 o 3 9 1 378.98 510.84 73.96 o 4 9 1 64.99 91.75 56.17 o 5 9 1 83.92 53.07 36.25 o -4 10 1 311.64 295.84 73.02 o -3 10 1 188.07 176.14 40.44 o -2 10 1 217.04 174.18 68.34 o -1 10 1 187.53 264.78 39.46 o 0 10 1 84.15 94.70 27.17 o 1 10 1 186.25 200.60 24.23 o 2 10 1 213.12 204.48 37.30 o 3 10 1 195.28 261.24 60.85 o 4 10 1 311.40 265.88 71.15 o -3 11 1 57.90 131.07 74.90 o -2 11 1 42.25 6.73 32.42 o -1 11 1 155.07 286.48 54.30 o 0 11 1 206.40 200.52 41.04 o 1 11 1 149.09 157.28 43.07 o 2 11 1 44.40 -9.36 38.40 o 3 11 1 58.21 211.30 202.22 o -1 12 1 91.54 97.18 39.32 o 0 12 1 12.63 33.13 23.51 o 1 12 1 91.76 114.22 48.68 o 1 0 2 518.35 466.29 18.33 o 2 0 2 5331.01 4735.43 105.93 o 3 0 2 1020.25 1057.34 28.94 o 4 0 2 5.28 18.93 9.46 o 5 0 2 727.91 694.22 28.89 o 6 0 2 158.61 321.50 88.84 o 7 0 2 370.12 408.79 72.09 o -7 1 2 509.81 660.55 68.24 o -6 1 2 233.13 240.08 40.70 o -5 1 2 27.95 112.18 95.73 o -4 1 2 308.08 347.03 22.66 o -3 1 2 606.90 733.38 38.11 o -2 1 2 1642.71 1505.02 56.69 o -1 1 2 624.61 495.95 12.53 o 1 1 2 668.45 550.34 11.80 o 2 1 2 1633.94 1535.96 115.21 o 3 1 2 596.61 811.13 49.02 o 4 1 2 309.85 340.83 20.55 o 5 1 2 25.29 83.40 13.97 o 6 1 2 228.06 255.26 21.70 o 7 1 2 505.11 468.16 53.85 o -7 2 2 146.53 168.54 72.09 o -6 2 2 861.08 1019.09 69.41 o -5 2 2 277.37 275.25 56.17 o -4 2 2 108.11 115.03 12.11 o -3 2 2 823.10 744.34 27.25 o -2 2 2 1377.66 1337.29 35.80 o -1 2 2 1348.83 1298.75 26.44 o 0 2 2 10764.74 10125.99 180.72 o 1 2 2 1328.03 1267.57 28.05 o 2 2 2 1412.11 1353.81 27.14 o 3 2 2 821.31 815.94 28.65 o 4 2 2 103.25 75.22 8.89 o 5 2 2 279.34 332.34 132.18 o 6 2 2 847.08 975.32 48.60 o 7 2 2 146.63 129.08 40.98 o -7 3 2 215.06 221.20 35.65 o -6 3 2 58.33 52.92 32.54 o -5 3 2 815.67 883.01 53.14 o -4 3 2 168.90 267.64 41.19 o -3 3 2 2222.36 2269.22 142.10 o -2 3 2 1179.98 1229.44 53.17 o -1 3 2 620.75 610.29 25.55 o 0 3 2 0.46 2.71 3.42 o 1 3 2 601.11 636.41 34.41 o 2 3 2 1173.53 1236.84 45.78 o 3 3 2 2223.37 2182.93 83.13 o 4 3 2 171.24 168.60 27.03 o 5 3 2 802.36 774.07 81.39 o 6 3 2 56.29 47.26 21.29 o 7 3 2 212.64 263.10 55.24 o -7 4 2 48.47 35.34 27.86 o -6 4 2 171.27 250.81 39.70 o -5 4 2 385.37 369.21 40.68 o -4 4 2 1054.04 1239.10 158.78 o -3 4 2 2.08 199.38 36.84 o -2 4 2 1619.38 1682.11 57.10 o -1 4 2 874.03 1025.38 43.94 o 0 4 2 3460.79 4377.81 126.88 o 1 4 2 865.89 1017.23 51.57 o 2 4 2 1616.02 1590.45 55.08 o 3 4 2 1.70 318.23 60.04 o 4 4 2 1051.66 1053.83 33.77 o 5 4 2 378.44 452.50 31.54 o 6 4 2 170.92 232.16 29.49 o 7 4 2 51.20 36.79 22.79 o -6 5 2 42.54 29.23 21.90 o -5 5 2 58.84 19.03 21.40 o -4 5 2 1908.60 1833.06 68.95 o -3 5 2 667.80 755.09 31.47 o -2 5 2 1417.69 1516.82 61.99 o -1 5 2 728.42 770.13 31.40 o 0 5 2 1612.68 2116.75 75.08 o 1 5 2 751.00 770.66 33.63 o 2 5 2 1401.48 1456.61 35.84 o 3 5 2 669.06 690.36 24.20 o 4 5 2 1899.03 1779.06 134.99 o 5 5 2 55.09 68.81 19.77 o 6 5 2 41.84 51.84 26.18 o -6 6 2 202.67 271.73 48.77 o -5 6 2 471.15 450.69 44.34 o -4 6 2 443.71 494.49 57.11 o -3 6 2 474.87 681.09 101.08 o -2 6 2 608.16 716.78 51.53 o -1 6 2 1592.03 1840.90 75.81 o 0 6 2 271.56 317.00 19.73 o 1 6 2 1585.91 1718.83 81.29 o 2 6 2 609.47 594.30 48.80 o 3 6 2 461.52 625.30 72.80 o 4 6 2 439.42 545.95 167.58 o 5 6 2 479.51 525.81 57.11 o 6 6 2 198.86 200.88 45.14 o -6 7 2 108.40 73.87 27.45 o -5 7 2 65.65 21.21 26.38 o -4 7 2 245.92 326.16 125.45 o -3 7 2 1106.03 1249.66 54.81 o -2 7 2 42.74 25.59 11.97 o -1 7 2 131.96 168.13 23.81 o 0 7 2 126.59 137.84 14.83 o 1 7 2 132.66 140.23 17.31 o 2 7 2 42.65 51.92 12.01 o 3 7 2 1095.63 1181.48 44.20 o 4 7 2 245.36 322.68 38.12 o 5 7 2 69.62 60.09 25.56 o 6 7 2 110.68 87.02 38.61 o -5 8 2 22.46 7.06 50.56 o -4 8 2 345.55 257.52 40.98 o -3 8 2 260.36 347.53 38.38 o -2 8 2 941.38 1086.94 46.53 o -1 8 2 89.24 122.50 14.12 o 0 8 2 517.06 626.32 36.32 o 1 8 2 83.11 108.68 19.48 o 2 8 2 952.79 1003.25 53.95 o 3 8 2 261.87 269.65 35.07 o 4 8 2 349.49 374.76 44.96 o 5 8 2 22.37 115.95 35.07 o -5 9 2 93.88 112.35 46.81 o -4 9 2 133.47 265.88 65.53 o -3 9 2 20.47 80.43 88.00 o -2 9 2 507.93 584.91 135.22 o -1 9 2 259.45 240.17 26.17 o 0 9 2 185.84 176.64 32.37 o 1 9 2 255.81 274.77 23.76 o 2 9 2 495.42 537.79 63.21 o 3 9 2 20.22 120.84 46.81 o 4 9 2 138.35 197.69 38.33 o -4 10 2 30.58 58.98 37.07 o -3 10 2 143.90 142.03 72.09 o -2 10 2 68.43 116.87 31.45 o -1 10 2 296.88 319.69 44.22 o 0 10 2 0.67 -6.20 16.10 o 1 10 2 295.01 312.11 32.71 o 2 10 2 71.94 67.45 27.43 o 3 10 2 147.12 288.89 141.37 o 4 10 2 31.22 237.80 82.39 o -3 11 2 633.97 486.83 88.00 o -2 11 2 23.90 101.11 46.81 o -1 11 2 20.68 80.51 48.68 o 0 11 2 2.31 -33.02 33.02 o 1 11 2 20.56 41.19 35.58 o 2 11 2 23.43 -5.34 36.25 o 3 11 2 643.74 506.65 66.85 o -1 12 2 25.22 44.94 50.56 o 0 12 2 5.71 58.39 35.96 o 1 12 2 23.89 -1.87 43.07 o 1 0 3 10.13 13.01 3.07 o 2 0 3 9684.76 9405.78 141.22 o 3 0 3 202.79 376.38 25.96 o 4 0 3 335.77 319.46 12.47 o 5 0 3 678.67 704.61 32.08 o 6 0 3 22.79 64.33 29.73 o 7 0 3 21.75 36.67 34.92 o -7 1 3 235.22 297.44 55.07 o -6 1 3 134.61 149.58 41.98 o -5 1 3 36.26 154.66 52.65 o -4 1 3 946.56 998.27 29.38 o -3 1 3 1206.87 1322.83 72.44 o -2 1 3 1626.02 1664.17 44.23 o -1 1 3 6835.77 6121.68 230.48 o 1 1 3 6826.51 6021.30 174.79 o 2 1 3 1622.14 1520.56 60.15 o 3 1 3 1195.43 1386.48 118.93 o 4 1 3 946.92 941.97 27.54 o 5 1 3 33.65 96.78 43.01 o 6 1 3 129.26 165.81 22.75 o 7 1 3 239.60 282.73 51.98 o -7 2 3 106.04 174.75 49.84 o -6 2 3 378.80 423.48 33.54 o -5 2 3 647.39 728.12 37.57 o -4 2 3 407.21 430.84 21.16 o -3 2 3 163.32 203.78 37.79 o -2 2 3 205.37 171.06 30.45 o -1 2 3 1455.82 1398.44 30.04 o 0 2 3 480.38 577.45 31.56 o 1 2 3 1498.32 1384.43 50.24 o 2 2 3 208.68 203.24 15.09 o 3 2 3 160.57 176.81 16.14 o 4 2 3 398.11 395.84 18.43 o 5 2 3 640.07 653.13 34.95 o 6 2 3 374.60 518.55 35.28 o 7 2 3 103.65 50.69 35.67 o -7 3 3 67.19 27.33 23.14 o -6 3 3 187.52 160.57 23.28 o -5 3 3 257.48 293.20 39.02 o -4 3 3 494.08 476.97 36.36 o -3 3 3 3333.29 3442.63 97.33 o -2 3 3 713.24 779.40 24.20 o -1 3 3 166.30 186.84 8.82 o 0 3 3 4803.81 6749.30 183.80 o 1 3 3 163.72 220.76 10.28 o 2 3 3 708.01 788.57 29.03 o 3 3 3 3323.82 3267.99 101.73 o 4 3 3 486.66 475.88 40.98 o 5 3 3 248.27 217.72 22.99 o 6 3 3 180.84 203.26 61.10 o 7 3 3 69.02 159.16 54.30 o -7 4 3 38.66 73.02 39.32 o -6 4 3 57.49 67.24 48.59 o -5 4 3 181.88 179.69 26.97 o -4 4 3 811.48 832.36 44.64 o -3 4 3 767.76 791.78 34.38 o -2 4 3 646.13 761.75 37.18 o -1 4 3 1396.75 1524.19 56.79 o 0 4 3 409.02 444.15 23.97 o 1 4 3 1359.94 1332.39 61.23 o 2 4 3 653.45 679.30 37.59 o 3 4 3 766.95 813.45 28.25 o 4 4 3 817.29 876.10 42.64 o 5 4 3 187.65 202.76 22.19 o 6 4 3 57.93 94.63 56.17 o -6 5 3 104.81 130.13 35.75 o -5 5 3 506.59 464.36 59.92 o -4 5 3 273.14 244.49 39.91 o -3 5 3 92.64 143.01 38.12 o -2 5 3 89.43 114.07 12.65 o -1 5 3 1055.30 1121.11 50.42 o 0 5 3 127.41 112.06 7.69 o 1 5 3 1067.81 1175.19 44.38 o 2 5 3 86.04 109.94 32.44 o 3 5 3 96.77 164.83 48.30 o 4 5 3 272.15 295.89 209.71 o 5 5 3 503.64 521.46 37.72 o 6 5 3 107.88 156.88 28.63 o -6 6 3 168.13 195.49 93.62 o -5 6 3 44.37 7.49 46.81 o -4 6 3 118.89 170.39 41.19 o -3 6 3 647.79 800.95 79.58 o -2 6 3 203.95 235.20 24.08 o -1 6 3 782.15 835.80 44.51 o 0 6 3 4257.77 5774.29 120.80 o 1 6 3 781.84 850.25 42.11 o 2 6 3 208.77 207.23 19.97 o 3 6 3 633.00 643.83 25.87 o 4 6 3 117.25 171.00 29.59 o 5 6 3 45.89 67.20 23.78 o 6 6 3 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