#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:17:23 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180844 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/75/2017528.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_2017528_Fobs loop_ _publ_author_name 'Rychlewska, Urszula' 'Warzajtis, Beata' 'Glisic, Biljana D.' 'Rajkovic, Snezana' 'Djuran, Milo\D,L-Met oxidation to its sulfoxide in the presence of gold(III): solid solution of the racemic mixture of two diastereoisomers ; _journal_coeditor_code SQ3231 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m51 _journal_page_last m54 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 95.281 _cell_angle_beta 107.222 _cell_angle_gamma 92.001 _cell_length_a 7.6250 _cell_length_b 10.2576 _cell_length_c 10.7160 _exptl_crystal_F_000 532.00 _reflns_d_resolution_high 0.8402 _cod_data_source_file sq3231Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' auglymet in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 247.55 _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' 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 0 0 13798.83 10010.53 3744.76 o 2 0 0 8700.97 8706.22 40.72 o 3 0 0 95.56 127.19 8.14 o 4 0 0 0.08 27.82 3.82 o 5 0 0 404.86 431.18 7.41 o 6 0 0 1078.03 1134.25 12.30 o 7 0 0 7701.42 7716.73 141.57 o 8 0 0 3791.48 3652.80 48.35 o -8 1 0 1062.39 1066.99 27.24 o -7 1 0 4595.91 4541.05 59.39 o -6 1 0 3761.58 3681.53 25.62 o -5 1 0 809.12 812.68 10.71 o -4 1 0 12489.93 12725.75 45.67 o -3 1 0 5768.76 5912.63 22.85 o -2 1 0 4416.89 4668.76 28.45 o -1 1 0 903.28 1043.26 32.66 o 1 1 0 17973.60 18425.55 35.08 o 2 1 0 10142.71 9856.68 39.28 o 3 1 0 24239.00 23673.00 76.85 o 4 1 0 7814.34 7869.53 51.91 o 5 1 0 2014.41 2042.73 16.99 o 6 1 0 57.44 69.80 7.86 o 7 1 0 3.15 8.92 15.53 o 8 1 0 1071.55 1086.82 27.06 o -8 2 0 1500.26 1522.14 40.77 o -7 2 0 491.34 465.99 12.61 o -6 2 0 25.68 30.82 7.95 o -5 2 0 369.34 332.18 17.59 o -4 2 0 2704.63 2746.86 30.71 o -3 2 0 16956.67 16406.62 109.09 o -2 2 0 14440.50 14004.68 81.78 o -1 2 0 31871.89 29895.81 72.27 o 0 2 0 15122.82 14716.03 203.36 o 1 2 0 16151.28 15722.82 154.70 o 2 2 0 2244.16 2417.00 18.50 o 3 2 0 972.19 1013.57 35.45 o 4 2 0 9960.31 9912.09 103.63 o 5 2 0 1444.86 1463.84 12.57 o 6 2 0 3154.67 3205.21 46.55 o 7 2 0 4228.04 4277.99 61.46 o 8 2 0 3759.56 3688.04 146.82 o -8 3 0 1856.98 1913.14 31.21 o -7 3 0 8329.96 8300.80 128.32 o -6 3 0 4395.49 4405.64 41.01 o -5 3 0 1065.62 1029.73 13.43 o -4 3 0 36.27 28.57 6.21 o -3 3 0 24.92 128.66 9.92 o -2 3 0 6939.77 6733.72 43.47 o -1 3 0 5819.87 5737.55 129.42 o 0 3 0 61282.30 52462.64 109.90 o 1 3 0 36832.83 34612.96 125.46 o 2 3 0 3304.87 3187.71 76.04 o 3 3 0 1603.15 1662.23 21.13 o 4 3 0 2074.48 2043.94 62.85 o 5 3 0 34.75 39.29 7.09 o 6 3 0 136.86 130.83 9.84 o 7 3 0 4366.99 4204.51 35.65 o 8 3 0 5125.87 5001.65 52.26 o -8 4 0 320.33 304.69 20.03 o -7 4 0 1252.64 1217.26 57.81 o -6 4 0 3119.87 3162.93 95.49 o -5 4 0 491.66 491.37 17.65 o -4 4 0 6135.45 5582.48 46.65 o -3 4 0 15018.18 13772.35 69.41 o -2 4 0 8024.60 7017.68 47.68 o -1 4 0 132.13 199.16 8.87 o 0 4 0 3269.75 3551.07 42.74 o 1 4 0 8791.27 8805.24 64.45 o 2 4 0 6192.06 6473.53 38.17 o 3 4 0 4966.32 4806.49 34.48 o 4 4 0 7118.28 7168.98 44.72 o 5 4 0 2864.43 2857.17 25.88 o 6 4 0 235.50 222.96 9.51 o 7 4 0 494.73 467.77 15.60 o -8 5 0 1518.14 1499.37 102.65 o -7 5 0 512.59 513.12 47.17 o -6 5 0 975.28 961.31 29.96 o -5 5 0 650.26 704.89 22.89 o -4 5 0 143.69 167.58 13.50 o -3 5 0 10437.62 10322.92 68.99 o -2 5 0 13746.67 12979.99 40.57 o -1 5 0 16426.80 15948.61 195.52 o 0 5 0 12523.72 12656.27 69.15 o 1 5 0 9575.85 9440.01 67.22 o 2 5 0 145.49 145.14 6.31 o 3 5 0 498.42 582.56 14.68 o 4 5 0 3195.68 3093.79 67.06 o 5 5 0 1142.84 1099.39 22.30 o 6 5 0 1447.28 1461.56 21.68 o 7 5 0 2950.82 2783.82 31.84 o -7 6 0 2874.33 2818.28 247.90 o -5 6 0 1225.92 1308.90 31.79 o -4 6 0 44.95 44.04 14.31 o -3 6 0 1465.12 1671.82 32.49 o -2 6 0 1821.35 1640.98 38.00 o -1 6 0 1765.58 1861.11 39.71 o 0 6 0 15324.87 15189.18 65.19 o 1 6 0 24592.77 24607.74 128.37 o 2 6 0 6303.95 6220.05 30.65 o 3 6 0 1461.84 1537.85 18.47 o 4 6 0 1262.50 1196.45 43.54 o 5 6 0 79.56 62.52 13.04 o 6 6 0 246.84 253.67 13.86 o 7 6 0 1453.82 1427.76 31.65 o -7 7 0 221.59 223.65 20.31 o -6 7 0 2792.17 2901.95 66.21 o -5 7 0 725.51 758.26 28.13 o -4 7 0 3202.16 3218.93 49.51 o -3 7 0 6661.98 6892.33 43.21 o -2 7 0 8548.22 8596.92 50.61 o -1 7 0 478.11 498.14 10.37 o 0 7 0 4.08 22.67 6.11 o 1 7 0 3116.13 3115.75 23.28 o 2 7 0 1932.46 1941.94 18.00 o 3 7 0 3096.38 3024.34 26.98 o 4 7 0 2228.35 2175.44 31.10 o 5 7 0 4519.18 4385.13 128.89 o 6 7 0 585.61 537.65 20.76 o -6 8 0 725.51 710.63 41.69 o -5 8 0 14.26 11.17 19.54 o -4 8 0 432.82 452.06 24.93 o -3 8 0 3524.30 3697.43 35.15 o -2 8 0 6998.01 7124.72 186.16 o -1 8 0 9577.58 9557.43 84.28 o 0 8 0 3923.61 3922.36 25.51 o 1 8 0 7170.16 7295.74 102.22 o 2 8 0 555.68 557.99 18.76 o 3 8 0 8.41 10.64 13.05 o 4 8 0 847.70 841.49 22.53 o 5 8 0 995.72 986.74 26.04 o 6 8 0 1244.31 1189.28 29.48 o -6 9 0 2721.59 2846.34 97.05 o -5 9 0 2784.05 2961.98 56.02 o -4 9 0 552.55 578.43 28.65 o -3 9 0 940.59 949.80 31.99 o -2 9 0 1.10 9.18 11.72 o -1 9 0 2226.64 2299.03 63.68 o 0 9 0 5115.02 5096.59 62.27 o 1 9 0 8196.30 7839.20 51.34 o 2 9 0 5570.92 5473.61 87.90 o 3 9 0 364.77 354.32 17.96 o 4 9 0 1225.26 1219.59 55.42 o 5 9 0 355.95 318.97 22.54 o -5 10 0 1163.75 1075.66 28.88 o -4 10 0 1218.19 1363.05 41.89 o -3 10 0 3215.29 3299.56 59.31 o -2 10 0 5890.11 6315.86 135.37 o -1 10 0 1805.77 1835.62 63.51 o 0 10 0 325.02 327.67 12.08 o 1 10 0 291.35 261.42 10.82 o 2 10 0 847.73 842.54 23.15 o 3 10 0 1781.77 1805.02 33.14 o 4 10 0 963.95 941.40 28.05 o -4 11 0 54.70 45.82 21.41 o -3 11 0 396.27 436.56 26.25 o -2 11 0 3389.64 3407.52 48.32 o -1 11 0 4551.82 4754.32 66.89 o 0 11 0 3143.92 3163.31 51.60 o 1 11 0 2749.31 2727.87 40.37 o 2 11 0 1151.85 1091.26 27.25 o 3 11 0 113.21 101.10 20.64 o -1 12 0 78.99 60.86 19.42 o 0 12 0 1242.18 1100.94 84.61 o -1 -12 1 2377.07 2359.20 140.06 o 0 -12 1 1250.45 1196.34 54.22 o 1 -12 1 128.17 107.95 27.55 o -3 -11 1 0.62 10.22 18.90 o -2 -11 1 925.17 978.22 56.92 o -1 -11 1 2401.80 2260.37 139.62 o 0 -11 1 1807.82 1737.68 73.08 o 1 -11 1 2890.88 2897.43 59.18 o 2 -11 1 1898.62 1973.48 33.23 o 3 -11 1 811.02 762.69 24.35 o 4 -11 1 178.66 151.51 21.18 o -4 -10 1 3139.17 3051.85 43.92 o -3 -10 1 2503.10 2498.46 37.74 o -2 -10 1 2704.29 2649.75 36.42 o -1 -10 1 288.77 289.35 25.97 o 0 -10 1 0.93 18.06 12.98 o 1 -10 1 960.92 960.18 23.56 o 2 -10 1 2915.76 2873.39 77.54 o 3 -10 1 1233.70 1213.11 57.72 o 4 -10 1 1263.90 1259.38 46.72 o 5 -10 1 2250.31 2351.55 40.12 o -5 -9 1 63.65 60.30 19.37 o -4 -9 1 1229.36 1246.44 28.21 o -3 -9 1 2712.07 2751.51 29.90 o -2 -9 1 8114.90 7805.91 75.29 o -1 -9 1 9034.53 9160.03 98.11 o 0 -9 1 2014.72 2000.51 18.86 o 1 -9 1 682.30 689.99 22.84 o 2 -9 1 445.33 420.38 13.21 o 3 -9 1 34.87 50.80 15.22 o 4 -9 1 181.49 200.89 25.33 o 5 -9 1 2569.46 2598.76 82.78 o 6 -9 1 4073.72 3798.48 71.67 o -6 -8 1 1309.69 1271.07 30.22 o -5 -8 1 3102.23 2893.07 40.25 o -4 -8 1 1740.61 1665.57 37.97 o -3 -8 1 674.24 625.37 15.44 o -2 -8 1 374.60 398.52 18.27 o -1 -8 1 4308.55 4203.81 31.72 o 0 -8 1 6963.42 6892.62 47.45 o 1 -8 1 3023.72 3144.31 39.73 o 2 -8 1 7069.85 7233.62 63.03 o 3 -8 1 1019.65 1090.87 29.55 o 4 -8 1 673.37 741.52 69.68 o 5 -8 1 283.84 271.35 23.89 o 6 -8 1 251.42 236.67 27.71 o -6 -7 1 368.53 362.75 14.91 o -5 -7 1 3728.87 3664.51 60.06 o -4 -7 1 8764.91 8280.38 82.25 o -3 -7 1 6433.14 6303.49 101.85 o -2 -7 1 8770.91 8534.85 115.47 o -1 -7 1 2646.86 2595.35 26.25 o 0 -7 1 255.29 269.47 7.09 o 1 -7 1 44.86 70.94 8.35 o 2 -7 1 4010.47 4136.90 76.50 o 3 -7 1 3449.79 3522.44 36.09 o 4 -7 1 2225.43 2301.00 83.77 o 5 -7 1 4688.00 4828.31 356.68 o 6 -7 1 4434.53 4386.34 71.88 o 7 -7 1 1218.45 1207.85 70.07 o -7 -6 1 1071.67 1003.12 23.10 o -6 -6 1 442.19 451.94 15.17 o -5 -6 1 12.41 27.49 13.52 o -4 -6 1 936.08 910.28 20.51 o 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186.95 o -2 -4 1 14715.92 14190.02 181.34 o -1 -4 1 14686.21 14434.72 89.71 o 0 -4 1 262.92 198.32 5.24 o 1 -4 1 2158.96 2403.58 38.46 o 2 -4 1 731.76 799.53 41.20 o 3 -4 1 3802.44 3801.13 21.17 o 4 -4 1 3929.90 3921.26 32.40 o 5 -4 1 4920.58 4846.33 71.66 o 6 -4 1 10817.42 10645.31 63.28 o 7 -4 1 3461.19 3524.28 110.50 o 8 -4 1 679.86 657.14 47.18 o -8 -3 1 3490.77 3306.02 42.75 o -7 -3 1 3017.89 3058.94 42.40 o -6 -3 1 2530.64 2515.63 21.43 o -5 -3 1 228.38 273.05 12.17 o -4 -3 1 238.71 243.30 9.86 o -3 -3 1 5933.57 6212.85 121.47 o -2 -3 1 5687.79 5665.99 48.77 o -1 -3 1 45036.55 40792.50 74.98 o 0 -3 1 28826.54 28297.33 98.75 o 1 -3 1 5158.22 5114.06 28.36 o 2 -3 1 841.79 835.56 14.15 o 3 -3 1 2050.86 2090.66 28.82 o 4 -3 1 0.83 14.30 6.79 o 5 -3 1 537.49 546.57 18.17 o 6 -3 1 3642.15 3803.49 44.06 o 7 -3 1 8708.26 8563.21 106.27 o 8 -3 1 3585.31 3598.28 63.79 o -8 -2 1 493.70 452.66 20.39 o -7 -2 1 4052.83 3975.37 41.55 o -6 -2 1 960.62 946.59 13.71 o -5 -2 1 6839.76 6840.77 61.41 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98.47 o -6 0 1 5142.33 5076.45 83.65 o -5 0 1 434.04 407.11 10.10 o -4 0 1 12.21 36.68 9.12 o -3 0 1 3245.74 3197.16 32.29 o -2 0 1 6135.32 5814.54 19.21 o -1 0 1 11920.37 11530.51 27.21 o 1 0 1 20449.03 19915.53 120.80 o 2 0 1 242.65 251.57 5.33 o 3 0 1 9845.00 10004.26 63.81 o 4 0 1 556.65 589.28 10.53 o 5 0 1 494.18 475.53 7.83 o 6 0 1 2040.68 2033.74 18.05 o 7 0 1 8736.64 8770.25 133.53 o 8 0 1 4337.64 4286.57 184.39 o -8 1 1 48.31 35.41 13.40 o -7 1 1 2021.82 1971.22 24.11 o -6 1 1 3387.59 3450.93 53.51 o -5 1 1 3682.17 3603.59 20.77 o -4 1 1 20138.99 19358.50 126.44 o -3 1 1 26713.80 25418.89 99.76 o -2 1 1 3661.82 3378.61 60.89 o -1 1 1 9.35 58.77 4.20 o 0 1 1 4254.95 4438.99 20.34 o 1 1 1 13533.86 13371.61 123.35 o 2 1 1 279.72 374.45 9.30 o 3 1 1 4429.28 4398.44 55.37 o 4 1 1 10725.29 10782.92 24.43 o 5 1 1 3892.19 3778.32 18.81 o 6 1 1 2026.74 2022.79 22.15 o 7 1 1 172.92 197.22 14.72 o 8 1 1 410.14 411.66 19.94 o -8 2 1 347.61 347.54 16.36 o -7 2 1 2008.07 1980.08 33.52 o -6 2 1 71.23 65.99 9.08 o -5 2 1 52.35 69.55 10.52 o -4 2 1 7660.02 7367.96 28.70 o -3 2 1 38831.54 35443.91 89.36 o -2 2 1 21197.29 19394.32 122.38 o -1 2 1 15264.42 14765.70 122.50 o 0 2 1 17552.36 17499.03 182.53 o 1 2 1 1315.60 1470.02 57.07 o 2 2 1 1585.89 1700.04 16.29 o 3 2 1 2270.65 2410.30 24.90 o 4 2 1 4139.05 4110.31 36.77 o 5 2 1 4721.34 4742.29 25.62 o 6 2 1 5657.22 5526.35 64.45 o 7 2 1 8250.74 8084.73 47.85 o 8 2 1 3242.37 3081.78 41.57 o -8 3 1 1007.31 959.75 23.80 o -7 3 1 3521.98 3522.29 37.42 o -6 3 1 7347.25 7378.86 127.57 o -5 3 1 1670.75 1793.92 24.71 o -4 3 1 1379.93 1379.15 26.98 o -3 3 1 3.87 31.45 7.80 o -2 3 1 1974.17 1968.44 11.02 o -1 3 1 8078.75 8322.82 126.78 o 0 3 1 20718.64 20929.50 38.04 o 1 3 1 17522.70 17429.09 69.59 o 2 3 1 5442.15 5624.11 81.47 o 3 3 1 1435.52 1521.93 93.26 o 4 3 1 3329.21 3227.70 68.20 o 5 3 1 266.41 283.45 8.72 o 6 3 1 833.23 855.45 16.65 o 7 3 1 3646.52 3575.75 51.21 o -8 4 1 67.17 60.96 14.32 o -7 4 1 1578.44 1589.15 27.27 o -6 4 1 3434.43 3422.80 35.03 o -5 4 1 5610.11 5610.92 155.78 o -4 4 1 6590.46 6581.00 54.44 o -3 4 1 25107.04 23925.61 97.05 o -2 4 1 8528.06 8852.70 125.36 o -1 4 1 1731.09 1834.36 18.35 o 0 4 1 59.78 107.28 5.15 o 1 4 1 2628.83 2640.35 67.92 o 2 4 1 1242.43 1318.86 35.72 o 3 4 1 2320.71 2318.64 25.26 o 4 4 1 10719.40 10693.57 72.79 o 5 4 1 8440.96 8222.99 71.52 o 6 4 1 1952.25 1895.93 31.78 o 7 4 1 608.92 598.29 16.90 o -8 5 1 522.87 454.13 45.74 o -7 5 1 2092.32 2113.50 45.23 o -6 5 1 364.71 310.91 13.03 o -5 5 1 82.21 80.86 14.36 o -4 5 1 3257.32 3294.54 43.13 o -3 5 1 12848.99 12758.20 79.09 o -2 5 1 24198.77 25374.63 907.70 o -1 5 1 5169.05 5203.36 62.15 o 0 5 1 10952.18 11195.41 120.94 o 1 5 1 6495.01 6984.27 103.32 o 2 5 1 1830.04 1772.78 29.90 o 3 5 1 1.92 14.54 6.83 o 4 5 1 2056.80 2102.36 27.71 o 5 5 1 3805.24 3751.20 87.31 o 6 5 1 3570.72 3496.31 47.46 o 7 5 1 5061.34 4911.21 41.42 o -7 6 1 1795.40 1867.74 45.60 o -6 6 1 7847.62 7601.75 167.75 o -5 6 1 4850.05 4272.47 51.36 o -4 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