#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/90/2019024.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_2019024_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 7.3425 _cell_length_b 10.5227 _cell_length_c 26.9834 _exptl_crystal_F_000 1032.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file yp3029IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2010src0309nr' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.57 _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, y+1/2, -z+1/2' '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 2 0 0 959.24 873.80 32.63 o 4 0 0 3614.89 3439.76 253.42 o 6 0 0 177.41 58.42 78.96 o 8 0 0 451.99 619.83 117.65 o 1 1 0 4255.31 4330.98 97.37 o 2 1 0 8021.56 7564.69 136.49 o 3 1 0 9107.73 8847.94 234.25 o 4 1 0 294.52 300.00 44.15 o 5 1 0 177.79 111.33 22.93 o 6 1 0 351.67 316.04 20.78 o 7 1 0 1016.60 947.66 213.73 o 8 1 0 0.60 33.40 76.47 o 0 2 0 5246.95 5721.25 143.45 o 1 2 0 188.39 271.05 20.57 o 2 2 0 1853.01 1783.78 40.61 o 3 2 0 994.54 1032.68 53.08 o 4 2 0 2076.44 1902.26 99.43 o 5 2 0 769.62 583.78 52.68 o 6 2 0 846.82 1018.26 84.12 o 7 2 0 51.46 99.40 22.60 o 8 2 0 631.89 768.55 81.25 o 1 3 0 3156.33 3359.15 63.25 o 2 3 0 1583.03 1473.75 37.94 o 3 3 0 1722.60 1640.94 54.36 o 4 3 0 889.76 903.18 45.16 o 5 3 0 3.55 21.54 44.10 o 6 3 0 68.32 145.23 31.80 o 7 3 0 274.90 323.17 35.87 o 8 3 0 84.22 12.01 120.99 o 0 4 0 14963.12 14190.25 328.69 o 1 4 0 1541.77 1496.42 37.37 o 2 4 0 2187.22 2269.60 68.76 o 3 4 0 5008.02 5057.55 149.34 o 4 4 0 508.54 442.40 28.44 o 5 4 0 20.95 47.98 26.02 o 6 4 0 300.89 361.20 71.53 o 7 4 0 23.42 -26.50 68.34 o 8 4 0 10.08 170.89 58.54 o 1 5 0 250.32 258.71 24.53 o 2 5 0 471.56 365.68 29.19 o 3 5 0 1490.29 1477.49 61.40 o 4 5 0 401.11 397.74 31.72 o 5 5 0 2508.72 2713.46 174.24 o 6 5 0 6.21 -41.46 32.04 o 7 5 0 236.47 129.63 88.07 o 8 5 0 1.78 34.65 155.91 o 0 6 0 1501.05 1560.68 76.59 o 1 6 0 22.83 39.35 39.36 o 2 6 0 37.78 114.61 23.40 o 3 6 0 818.59 714.63 69.55 o 4 6 0 1178.89 1151.16 83.83 o 5 6 0 8.52 -53.76 56.40 o 6 6 0 332.63 475.02 51.67 o 7 6 0 11.33 -54.71 36.47 o 1 7 0 1756.29 1608.04 132.02 o 2 7 0 91.53 157.24 52.94 o 3 7 0 360.80 281.27 35.39 o 4 7 0 19.74 5.96 31.04 o 5 7 0 402.01 406.79 42.56 o 6 7 0 29.51 154.26 49.13 o 7 7 0 20.75 97.37 45.53 o 0 8 0 1170.72 1335.43 134.03 o 1 8 0 214.03 245.86 38.57 o 2 8 0 2150.13 2249.90 150.39 o 3 8 0 222.80 292.46 48.43 o 4 8 0 15.02 53.82 37.72 o 5 8 0 11.93 83.30 38.41 o 6 8 0 4.46 63.76 44.51 o 1 9 0 18.80 -15.74 60.92 o 2 9 0 316.52 340.48 67.98 o 3 9 0 320.28 385.55 55.72 o 4 9 0 3.93 -21.68 33.18 o 5 9 0 129.76 176.82 61.00 o 6 9 0 0.02 26.40 83.31 o 0 10 0 7684.55 9605.81 506.31 o 1 10 0 459.51 431.17 52.34 o 2 10 0 45.84 42.39 32.95 o 3 10 0 54.03 34.71 38.79 o 4 10 0 408.40 264.61 87.26 o 5 10 0 26.40 -8.99 35.31 o 1 11 0 0.82 -75.19 75.08 o 2 11 0 100.91 91.80 57.01 o 3 11 0 36.52 49.42 58.36 o 4 11 0 32.68 43.83 95.38 o 0 12 0 402.20 398.50 87.65 o 1 12 0 172.35 189.50 68.00 o 2 12 0 1439.95 1482.77 114.58 o 2 0 1 221.14 167.39 16.89 o 3 0 1 13485.35 13363.97 237.08 o 4 0 1 40.17 -15.68 34.42 o 5 0 1 1212.28 1150.72 75.30 o 6 0 1 172.48 162.25 33.59 o 7 0 1 1.53 -22.82 39.62 o 8 0 1 112.04 34.02 39.77 o -8 1 1 71.69 219.92 91.75 o -7 1 1 12.76 68.33 55.57 o -6 1 1 865.98 904.17 55.12 o -5 1 1 643.77 576.71 41.17 o -4 1 1 887.49 966.91 57.13 o -3 1 1 14932.79 15362.08 336.56 o -2 1 1 903.93 907.77 32.82 o -1 1 1 1747.80 1745.36 34.95 o 1 1 1 1744.20 1753.42 29.90 o 2 1 1 905.44 927.55 24.89 o 3 1 1 14880.44 15282.65 377.23 o 4 1 1 890.70 971.53 45.46 o 5 1 1 647.26 556.50 38.13 o 6 1 1 868.09 925.83 34.56 o 7 1 1 12.83 -19.47 74.51 o 8 1 1 73.10 228.76 86.50 o -8 2 1 230.81 443.80 143.73 o -7 2 1 251.86 223.39 75.58 o -6 2 1 386.93 336.43 51.84 o -5 2 1 82.06 78.72 35.19 o -4 2 1 969.07 933.53 57.04 o -3 2 1 80.62 38.10 22.86 o -2 2 1 1689.17 1735.19 43.20 o -1 2 1 4730.39 4725.02 91.40 o 0 2 1 6261.86 6357.02 101.73 o 1 2 1 4763.13 4858.18 89.19 o 2 2 1 1687.59 1692.02 39.71 o 3 2 1 72.06 114.79 18.64 o 4 2 1 952.47 867.63 96.42 o 5 2 1 81.06 82.18 32.21 o 6 2 1 385.17 370.77 44.73 o 7 2 1 251.58 273.64 87.38 o 8 2 1 231.30 171.18 75.86 o -8 3 1 211.05 229.00 79.50 o -7 3 1 6.52 -16.96 27.83 o -6 3 1 47.94 85.71 43.76 o -5 3 1 816.87 784.89 69.65 o -4 3 1 1121.01 1197.27 58.10 o -3 3 1 1248.32 1329.90 50.01 o -2 3 1 2267.93 2179.04 50.80 o -1 3 1 4429.85 4472.76 85.09 o 0 3 1 18913.79 19467.65 283.15 o 1 3 1 4356.67 4255.43 78.93 o 2 3 1 2271.01 2238.00 47.92 o 3 3 1 1265.73 1301.44 44.24 o 4 3 1 1136.93 1080.26 50.45 o 5 3 1 821.28 852.69 60.95 o 6 3 1 46.41 -29.09 61.04 o 7 3 1 5.85 18.42 24.00 o 8 3 1 206.32 294.22 84.80 o -8 4 1 79.07 261.34 102.20 o -7 4 1 111.39 76.54 36.75 o -6 4 1 983.78 1195.29 80.26 o -5 4 1 73.11 103.63 15.80 o -4 4 1 126.17 174.39 30.91 o -3 4 1 82.94 75.16 39.17 o -2 4 1 350.44 450.24 24.88 o -1 4 1 52.79 64.91 26.79 o 0 4 1 8602.63 8587.57 134.79 o 1 4 1 44.90 76.57 24.27 o 2 4 1 332.79 454.92 28.41 o 3 4 1 76.46 60.95 24.70 o 4 4 1 135.03 180.72 36.54 o 5 4 1 65.42 221.22 57.40 o 6 4 1 995.41 1009.39 85.62 o 7 4 1 109.67 83.88 56.86 o 8 4 1 81.03 443.12 91.87 o -8 5 1 44.78 -1.46 75.90 o -7 5 1 16.44 64.91 32.88 o -6 5 1 452.66 452.14 47.96 o -5 5 1 423.36 476.67 47.13 o -4 5 1 546.87 536.06 46.09 o -3 5 1 887.43 875.85 50.18 o -2 5 1 1636.56 1587.82 57.48 o -1 5 1 1142.87 1140.16 55.76 o 0 5 1 1067.63 1109.61 31.75 o 1 5 1 1124.58 1162.08 42.91 o 2 5 1 1611.40 1579.85 51.97 o 3 5 1 917.99 882.62 42.02 o 4 5 1 565.10 558.35 38.04 o 5 5 1 415.20 395.30 49.02 o 6 5 1 463.38 365.91 58.39 o 7 5 1 16.70 45.87 31.60 o 8 5 1 47.43 97.76 52.12 o -7 6 1 42.49 83.66 35.73 o -6 6 1 768.17 673.78 76.27 o -5 6 1 499.52 572.61 64.18 o -4 6 1 255.99 269.91 40.06 o -3 6 1 901.62 781.98 51.19 o -2 6 1 2790.23 2547.44 97.66 o -1 6 1 4231.06 4309.96 125.59 o 0 6 1 5191.54 5307.86 180.87 o 1 6 1 4232.66 4091.56 207.91 o 2 6 1 2755.01 2789.55 101.59 o 3 6 1 880.52 900.78 42.52 o 4 6 1 247.27 210.27 32.68 o 5 6 1 516.27 579.68 100.19 o 6 6 1 784.17 676.59 76.19 o 7 6 1 43.22 64.94 40.58 o -7 7 1 108.82 179.16 61.08 o -6 7 1 623.92 499.51 52.88 o -5 7 1 100.66 121.88 43.29 o -4 7 1 191.02 138.84 42.82 o -3 7 1 519.37 477.39 50.04 o -2 7 1 297.44 329.24 72.96 o -1 7 1 532.65 637.17 70.48 o 0 7 1 0.08 -53.76 35.84 o 1 7 1 512.35 507.55 42.42 o 2 7 1 288.33 248.84 44.73 o 3 7 1 543.41 547.53 56.16 o 4 7 1 189.98 150.58 86.54 o 5 7 1 104.30 99.80 55.27 o 6 7 1 619.83 644.95 57.38 o 7 7 1 104.95 129.46 51.31 o -6 8 1 13.67 80.40 58.27 o -5 8 1 0.89 -55.90 39.73 o -4 8 1 97.87 65.22 51.27 o -3 8 1 953.48 1024.25 64.44 o -2 8 1 1402.02 1425.36 72.95 o -1 8 1 373.21 347.20 41.21 o 0 8 1 284.70 339.18 67.02 o 1 8 1 376.96 449.72 47.65 o 2 8 1 1376.35 1571.97 70.26 o 3 8 1 962.83 1138.60 140.82 o 4 8 1 91.80 126.53 33.70 o 5 8 1 1.21 -45.91 67.21 o 6 8 1 14.09 61.05 40.27 o -6 9 1 144.09 133.05 43.88 o -5 9 1 199.75 348.88 53.78 o -4 9 1 119.71 43.76 52.23 o -3 9 1 1136.90 905.06 86.72 o -2 9 1 284.26 378.74 48.64 o -1 9 1 690.77 673.93 135.63 o 0 9 1 489.42 477.98 47.29 o 1 9 1 690.40 796.95 66.71 o 2 9 1 282.03 311.24 53.84 o 3 9 1 1122.92 884.55 122.93 o 5 9 1 195.99 234.11 67.93 o 6 9 1 142.16 171.80 53.69 o -5 10 1 162.37 90.67 97.96 o -4 10 1 135.12 217.53 49.41 o -3 10 1 59.95 47.71 61.45 o -2 10 1 84.97 169.96 56.36 o -1 10 1 377.86 504.01 74.11 o 0 10 1 47.67 241.41 64.20 o 1 10 1 377.37 416.02 54.55 o 2 10 1 90.51 153.12 39.04 o 3 10 1 54.55 40.04 51.90 o 4 10 1 130.90 170.70 55.14 o 5 10 1 157.74 143.99 41.52 o -3 11 1 707.16 791.04 100.37 o -2 11 1 11.48 54.00 37.55 o -1 11 1 107.95 253.19 78.42 o 0 11 1 3.77 76.78 58.48 o 1 11 1 100.48 154.99 43.38 o 2 11 1 10.71 -29.12 38.18 o 3 11 1 695.02 765.17 104.12 o 4 11 1 81.31 102.00 43.09 o -2 12 1 554.99 585.20 114.09 o -1 12 1 268.43 116.46 78.31 o 0 12 1 137.12 77.49 88.62 o 2 12 1 564.17 534.62 85.86 o 1 0 2 579.16 815.49 19.40 o 2 0 2 512.33 514.81 18.44 o 3 0 2 10967.57 11141.74 225.22 o 4 0 2 571.73 632.34 17.53 o 5 0 2 881.24 757.99 83.22 o 6 0 2 449.30 450.93 51.59 o 7 0 2 62.98 56.68 46.49 o 8 0 2 0.52 19.38 49.35 o -8 1 2 315.94 482.99 109.96 o -7 1 2 121.12 23.06 70.81 o -6 1 2 387.22 387.93 18.34 o -5 1 2 311.95 300.25 23.96 o -4 1 2 1676.67 1560.47 49.73 o -3 1 2 5695.02 5517.10 114.60 o -2 1 2 179.67 207.84 22.60 o -1 1 2 257.49 351.20 17.49 o 1 1 2 256.35 348.06 17.25 o 2 1 2 179.45 218.39 14.93 o 3 1 2 5694.81 5744.55 119.40 o 4 1 2 1730.67 1784.50 77.11 o 5 1 2 313.07 317.77 23.39 o 6 1 2 384.78 345.38 42.59 o 7 1 2 118.67 153.93 116.72 o 8 1 2 304.95 338.91 72.73 o -8 2 2 71.85 92.52 62.69 o -7 2 2 474.18 453.05 54.95 o -6 2 2 77.51 89.74 30.09 o -5 2 2 180.56 111.18 35.69 o -4 2 2 351.71 277.00 36.58 o -3 2 2 3990.85 4205.06 99.47 o -2 2 2 2932.19 3004.88 69.22 o -1 2 2 930.75 1003.59 32.77 o 0 2 2 7354.13 7512.37 147.35 o 1 2 2 886.63 996.68 34.39 o 2 2 2 2939.20 3103.43 64.70 o 3 2 2 4100.50 4329.73 107.21 o 4 2 2 353.51 360.17 26.61 o 5 2 2 180.84 146.16 73.05 o 6 2 2 80.45 197.52 65.48 o 7 2 2 471.89 502.56 68.29 o 8 2 2 70.26 219.27 81.83 o -7 3 2 46.69 134.34 54.14 o -6 3 2 328.03 312.91 59.49 o -5 3 2 341.00 329.23 41.62 o -4 3 2 2307.28 2127.39 90.34 o -3 3 2 6074.64 6401.85 190.52 o -2 3 2 1124.93 1153.65 33.00 o -1 3 2 3555.52 3626.80 71.57 o 0 3 2 12525.89 12315.05 225.13 o 1 3 2 3563.57 3654.99 68.73 o 2 3 2 1122.22 1112.46 29.09 o 3 3 2 6065.30 6249.84 136.23 o 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7 5 2 409.43 447.96 89.14 o -7 6 2 227.95 200.45 90.26 o -6 6 2 314.01 186.91 40.20 o -5 6 2 202.71 187.55 30.26 o -4 6 2 255.25 246.07 33.39 o -3 6 2 393.09 307.56 36.50 o -2 6 2 545.90 514.60 29.98 o -1 6 2 1275.33 1205.68 57.26 o 0 6 2 6654.00 6635.24 217.09 o 1 6 2 1282.71 1369.94 67.60 o 2 6 2 534.61 600.10 38.19 o 3 6 2 392.39 353.43 51.38 o 4 6 2 254.13 246.99 42.89 o 5 6 2 201.40 276.00 66.67 o 6 6 2 313.92 204.05 79.64 o 7 6 2 229.10 230.31 68.40 o -7 7 2 109.00 75.96 35.17 o -6 7 2 90.37 162.30 70.84 o -5 7 2 12.93 48.12 38.29 o -4 7 2 449.44 469.17 61.94 o -3 7 2 549.31 597.76 52.23 o -2 7 2 513.54 374.82 29.40 o -1 7 2 42.63 198.01 86.79 o 0 7 2 7753.49 8164.03 232.19 o 1 7 2 42.59 41.96 42.53 o 2 7 2 501.70 359.45 52.30 o 3 7 2 556.29 592.62 45.33 o 4 7 2 439.27 446.95 53.97 o 5 7 2 12.21 -29.58 45.74 o 6 7 2 93.48 94.81 51.15 o 7 7 2 106.03 114.44 49.12 o -6 8 2 242.88 324.53 57.50 o -5 8 2 44.34 75.93 37.25 o -4 8 2 78.78 162.84 59.13 o -3 8 2 355.67 198.41 39.24 o -2 8 2 1168.16 1109.89 96.20 o -1 8 2 2955.78 3563.17 201.61 o 0 8 2 420.72 363.40 49.19 o 1 8 2 2946.88 3189.29 118.05 o 2 8 2 1167.25 1202.85 82.98 o 4 8 2 74.39 222.35 49.89 o 5 8 2 43.83 102.04 42.07 o 6 8 2 241.78 272.48 46.34 o -6 9 2 106.36 47.35 47.67 o -5 9 2 0.98 47.10 61.07 o -4 9 2 42.65 -33.39 34.48 o -3 9 2 623.12 624.47 49.85 o -2 9 2 448.36 471.71 79.82 o -1 9 2 424.85 393.40 54.68 o 0 9 2 198.81 68.73 67.39 o 1 9 2 423.60 331.11 66.03 o 2 9 2 452.38 468.96 58.57 o 3 9 2 615.11 594.16 116.07 o 6 9 2 106.65 52.71 45.40 o -5 10 2 94.82 45.30 58.56 o -3 10 2 36.49 10.31 31.00 o -2 10 2 4.29 -6.12 38.77 o -1 10 2 188.15 117.50 68.36 o 0 10 2 8.86 -10.46 41.46 o 1 10 2 182.09 55.30 83.90 o 2 10 2 5.43 -30.71 73.64 o 3 10 2 37.54 90.60 42.75 o 4 10 2 132.08 305.17 63.62 o 5 10 2 99.54 66.99 75.82 o -4 11 2 54.50 77.78 128.18 o -3 11 2 64.43 181.37 58.46 o -2 11 2 671.18 1054.36 120.74 o 0 11 2 86.44 95.88 63.03 o 1 11 2 22.54 26.97 40.27 o 2 11 2 670.91 838.65 71.49 o 3 11 2 62.00 75.90 36.86 o 4 11 2 54.64 93.70 74.92 o -1 12 2 479.93 580.13 75.73 o 0 12 2 66.91 -2.12 63.58 o 1 12 2 478.86 452.85 100.05 o 2 12 2 58.04 63.96 37.71 o 1 0 3 1859.20 1827.21 34.26 o 2 0 3 857.85 770.65 22.31 o 3 0 3 1250.29 1352.36 36.71 o 4 0 3 1118.22 1117.93 29.20 o 5 0 3 1.54 48.03 14.46 o 6 0 3 986.46 1121.66 67.80 o 7 0 3 15.20 82.02 66.89 o 8 0 3 261.52 408.18 81.76 o -8 1 3 26.53 283.98 147.86 o -7 1 3 25.05 -29.03 60.35 o -6 1 3 367.90 377.53 26.54 o -5 1 3 616.03 586.63 60.74 o -4 1 3 573.24 555.97 28.97 o -3 1 3 1127.42 1127.82 36.70 o -2 1 3 2976.57 2790.77 71.53 o -1 1 3 8065.09 8245.39 141.87 o 0 1 3 1836.34 2138.75 64.84 o 1 1 3 8101.79 8321.94 142.47 o 2 1 3 2959.62 2797.21 58.36 o 3 1 3 1106.18 1047.30 27.06 o 4 1 3 579.24 590.57 27.89 o 5 1 3 628.13 574.69 38.41 o 6 1 3 372.34 376.07 30.19 o 7 1 3 25.10 74.89 48.07 o 8 1 3 26.90 171.09 57.75 o -8 2 3 166.80 346.09 108.78 o -7 2 3 19.25 94.75 23.36 o -6 2 3 252.52 213.37 29.11 o -5 2 3 383.55 364.89 38.87 o -4 2 3 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