#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200375.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_2200375_Fobs loop_ _publ_author_name 'Prasad, Satya Murti' 'Rani, Asha' _publ_section_title ; Rerefinement of sodium thiosulfate pentahydrate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i67 _journal_page_last i69 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _exptl_crystal_F_000 416.00 _[local]_cod_data_source_file br6018Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SODIUM THIOSULPHATE PENTAHYDRATE' _shelx_refln_list_code 4 _shelx_f_calc_maximum 128.31 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 5440.48 5396.87 17.98 o 2 0 0 6247.27 6356.16 26.76 o 3 0 0 21.01 17.32 0.47 o 4 0 0 4263.72 4482.26 31.82 o 5 0 0 1099.97 1125.68 4.16 o 6 0 0 151.99 151.35 1.84 o 1 1 0 1499.86 1658.91 9.34 o 2 1 0 10978.87 10437.44 36.10 o 4 1 0 309.01 345.88 2.04 o 5 1 0 357.25 382.71 2.48 o 6 1 0 260.19 245.88 2.27 o 1 2 0 176.99 197.72 0.76 o 3 2 0 29.81 35.04 0.61 o 4 2 0 100.71 106.80 1.18 o 5 2 0 259.84 269.61 2.10 o 6 2 0 11.52 14.18 0.67 o 1 3 0 2782.93 2984.34 14.19 o 2 3 0 26.23 22.21 0.44 o 3 3 0 21.10 23.04 0.55 o 4 3 0 209.24 218.81 1.67 o 5 3 0 8.04 9.57 0.51 o 6 3 0 189.07 182.48 2.00 o 0 4 0 12863.20 12092.30 30.75 o 1 4 0 1797.84 1921.58 11.96 o 2 4 0 1500.81 1618.72 13.72 o 3 4 0 89.22 99.43 1.00 o 4 4 0 0.16 0.84 0.32 o 5 4 0 332.51 329.59 2.35 o 6 4 0 4.35 7.14 0.44 o 1 5 0 442.05 418.91 1.37 o 2 5 0 81.10 69.55 0.72 o 3 5 0 161.16 169.54 1.29 o 4 5 0 1626.98 1735.55 4.68 o 5 5 0 3123.55 3165.03 57.93 o 6 5 0 0.31 0.30 0.74 o 0 6 0 1859.39 1740.47 11.89 o 1 6 0 57.70 65.42 0.61 o 2 6 0 78.26 88.13 0.83 o 3 6 0 76.15 88.82 0.99 o 4 6 0 8.44 11.02 0.49 o 5 6 0 4.01 4.97 0.47 o 6 6 0 372.78 369.72 2.82 o 1 7 0 1570.73 1557.39 12.92 o 2 7 0 151.72 145.35 1.08 o 3 7 0 1505.37 1548.78 3.99 o 4 7 0 247.92 269.14 1.92 o 5 7 0 65.40 67.36 1.20 o 6 7 0 147.50 141.30 1.85 o 0 8 0 52.94 59.25 0.63 o 1 8 0 8266.97 8448.68 34.21 o 2 8 0 90.00 83.03 0.87 o 3 8 0 1648.81 1788.83 19.09 o 4 8 0 239.26 258.18 1.93 o 5 8 0 804.65 822.18 3.82 o 6 8 0 843.69 817.95 4.25 o 1 9 0 6320.16 6476.14 30.83 o 2 9 0 48.98 44.53 0.69 o 3 9 0 107.39 114.65 1.19 o 4 9 0 764.71 788.30 3.39 o 5 9 0 1203.43 1210.38 4.70 o 6 9 0 186.48 182.23 2.12 o 0 10 0 4022.98 3847.57 23.53 o 1 10 0 849.29 845.35 11.26 o 2 10 0 174.66 184.50 1.36 o 3 10 0 230.19 227.17 1.68 o 4 10 0 1712.22 1707.14 5.09 o 5 10 0 302.28 307.68 2.46 o 6 10 0 78.55 76.03 1.49 o 1 11 0 289.73 314.63 1.67 o 2 11 0 479.22 461.28 2.19 o 3 11 0 1280.10 1282.39 4.07 o 4 11 0 14.83 16.01 0.73 o 5 11 0 399.93 404.99 2.83 o 6 11 0 83.97 78.84 1.52 o 0 12 0 233.75 218.04 1.44 o 1 12 0 36.26 40.74 0.70 o 2 12 0 128.23 131.64 1.26 o 3 12 0 314.24 318.03 2.09 o 4 12 0 606.69 606.94 3.16 o 5 12 0 280.49 280.14 2.43 o 6 12 0 518.66 489.31 3.49 o 1 13 0 579.80 557.34 2.45 o 2 13 0 237.53 226.80 1.67 o 3 13 0 449.77 463.85 2.60 o 4 13 0 20.01 20.85 0.86 o 5 13 0 759.60 740.77 3.92 o 0 14 0 3314.72 3315.39 26.32 o 1 14 0 837.62 805.59 3.08 o 3 14 0 412.97 410.22 2.54 o 4 14 0 1303.79 1298.29 4.87 o 5 14 0 200.85 199.22 2.16 o 1 15 0 5.41 5.91 0.33 o 2 15 0 647.12 626.62 2.98 o 3 15 0 4.92 4.76 0.38 o 4 15 0 564.28 565.42 3.31 o 5 15 0 161.80 162.67 2.01 o 0 16 0 174.05 171.21 1.53 o 1 16 0 258.70 242.21 1.85 o 2 16 0 629.72 605.52 3.05 o 3 16 0 129.76 126.30 1.53 o 4 16 0 1530.76 1530.02 5.53 o 5 16 0 12.48 13.78 0.62 o 1 17 0 1876.50 1805.15 22.60 o 2 17 0 2496.71 2473.92 27.48 o 3 17 0 212.73 206.47 1.97 o 4 17 0 106.24 105.20 1.60 o 5 17 0 10.64 10.87 0.57 o 0 18 0 881.89 862.84 0.36 o 1 18 0 78.04 72.29 1.34 o 2 18 0 111.96 110.04 1.46 o 3 18 0 266.72 257.94 2.26 o 4 18 0 114.07 101.96 1.60 o 1 19 0 706.02 691.27 3.42 o 2 19 0 11.75 12.12 0.58 o 3 19 0 515.75 500.22 3.18 o 4 19 0 359.04 357.76 2.89 o 0 20 0 106.80 110.10 1.46 o 1 20 0 95.56 97.00 1.53 o 2 20 0 243.50 249.85 2.24 o 3 20 0 208.16 213.29 2.19 o 4 20 0 111.21 110.47 1.75 o 1 21 0 234.99 233.96 2.20 o 2 21 0 3.25 3.53 0.44 o 3 21 0 66.06 72.42 1.39 o 0 22 0 15.70 15.43 0.76 o 1 22 0 32.27 29.82 1.09 o 2 22 0 64.02 64.89 1.30 o 3 22 0 76.62 77.60 1.47 o 1 23 0 209.72 210.55 2.28 o 2 23 0 189.16 192.92 2.19 o 3 23 0 97.24 98.63 1.70 o 0 24 0 641.13 645.81 3.85 o 1 24 0 406.94 402.53 3.13 o 2 24 0 21.04 20.69 1.00 o 1 25 0 86.65 87.89 1.69 o -7 1 1 85.84 80.37 1.55 o -6 1 1 921.98 916.38 4.22 o -5 1 1 986.81 1052.49 3.97 o -4 1 1 1523.51 1716.96 4.39 o -3 1 1 524.91 536.37 2.08 o -2 1 1 9009.76 9317.25 33.20 o -1 1 1 1194.09 1328.89 8.74 o 0 1 1 240.39 221.83 3.01 o 1 1 1 276.86 287.94 1.05 o 2 1 1 390.28 398.71 1.61 o 3 1 1 1488.23 1603.49 16.89 o 4 1 1 0.39 0.24 0.31 o 5 1 1 744.87 764.98 3.60 o 6 1 1 43.63 42.86 1.14 o -6 2 1 1780.32 1770.82 5.89 o -5 2 1 600.42 617.37 3.08 o -4 2 1 4050.52 4434.31 31.31 o -3 2 1 1769.74 1883.58 17.02 o -2 2 1 2494.05 2757.07 17.01 o -1 2 1 1456.27 1647.32 10.15 o 0 2 1 1227.93 1252.49 7.75 o 1 2 1 5681.57 5788.79 22.28 o 2 2 1 8213.72 8508.13 34.45 o 3 2 1 1115.88 1197.44 3.39 o 4 2 1 733.88 779.27 3.16 o 5 2 1 165.59 156.57 1.72 o 6 2 1 80.38 73.83 1.40 o -6 3 1 0.03 0.99 0.55 o -5 3 1 121.70 130.39 1.50 o -4 3 1 1896.69 2082.65 4.92 o -3 3 1 2454.94 2671.62 20.55 o -2 3 1 726.59 837.74 2.16 o -1 3 1 3189.00 3450.52 15.89 o 0 3 1 935.80 983.26 7.37 o 1 3 1 5253.61 5341.62 22.02 o 2 3 1 3659.97 4078.05 23.19 o 3 3 1 18.70 13.92 0.51 o 4 3 1 185.42 194.83 1.64 o 5 3 1 2892.11 2441.99 6.51 o 6 3 1 44.65 43.00 1.15 o -6 4 1 30.50 34.82 1.04 o -5 4 1 2.66 5.05 0.42 o -4 4 1 307.10 341.77 2.03 o -3 4 1 707.31 759.77 2.57 o -2 4 1 114.61 131.35 0.92 o -1 4 1 42.85 42.43 0.45 o 0 4 1 403.19 441.79 5.33 o 1 4 1 26.15 21.56 0.39 o 2 4 1 4698.75 4968.91 26.40 o 3 4 1 4905.05 5269.68 32.15 o 4 4 1 351.08 378.85 2.26 o 5 4 1 1686.04 1670.77 5.41 o 6 4 1 286.59 271.00 2.49 o -6 5 1 131.59 135.82 1.74 o -5 5 1 1753.76 1806.70 5.36 o -4 5 1 265.02 283.99 1.90 o -3 5 1 5174.53 5680.13 31.96 o -2 5 1 230.94 256.72 1.29 o -1 5 1 1066.01 1123.92 9.84 o 0 5 1 209.07 208.54 0.94 o 1 5 1 9.65 14.75 0.34 o 2 5 1 198.14 227.85 1.31 o 3 5 1 5194.11 5464.21 33.37 o 4 5 1 406.69 427.45 2.43 o 5 5 1 305.75 297.85 2.34 o 6 5 1 43.78 40.51 1.15 o -6 6 1 162.35 164.42 1.92 o -5 6 1 873.49 882.95 3.78 o -4 6 1 531.59 600.62 2.73 o -3 6 1 145.25 149.18 1.23 o -2 6 1 1970.75 1761.22 15.22 o -1 6 1 13830.26 14013.86 42.17 o 0 6 1 13.34 17.66 0.34 o 1 6 1 72.90 60.70 0.64 o 2 6 1 30.72 23.47 0.53 o 3 6 1 2625.61 2721.54 23.57 o 4 6 1 382.02 410.28 2.41 o 5 6 1 20.31 26.06 0.91 o 6 6 1 421.36 408.86 3.06 o -6 7 1 14.13 12.43 0.60 o -5 7 1 123.63 126.43 1.54 o -4 7 1 73.93 86.16 1.14 o -3 7 1 971.20 1074.01 3.26 o -2 7 1 35.93 46.83 0.63 o -1 7 1 132.03 100.91 0.81 o 0 7 1 6760.34 6928.32 28.20 o 1 7 1 3782.66 3659.95 21.45 o 2 7 1 661.36 701.10 2.42 o 3 7 1 237.61 244.26 1.69 o 4 7 1 906.06 938.90 3.66 o 5 7 1 1288.14 1279.68 4.83 o 6 7 1 266.56 262.66 2.53 o -6 8 1 74.17 73.34 1.40 o -5 8 1 257.22 256.02 2.15 o -4 8 1 187.96 196.10 1.66 o -3 8 1 68.34 82.34 0.99 o -1 8 1 127.88 114.73 0.89 o 0 8 1 1900.68 1812.26 14.52 o 1 8 1 2945.28 2943.63 20.04 o 2 8 1 588.38 586.92 2.29 o 3 8 1 740.35 767.96 3.01 o 4 8 1 120.65 121.60 1.41 o 5 8 1 109.96 112.16 1.57 o 6 8 1 10.17 9.11 0.60 o -6 9 1 150.92 153.26 1.91 o -5 9 1 190.74 187.24 1.88 o -4 9 1 87.85 89.93 1.21 o -3 9 1 192.93 213.72 1.58 o -2 9 1 433.82 385.79 1.85 o -1 9 1 3725.11 3587.57 22.66 o 0 9 1 708.75 708.49 9.56 o 1 9 1 1015.34 980.95 11.95 o 2 9 1 187.67 177.46 1.34 o 4 9 1 138.52 143.61 1.55 o 5 9 1 1.89 1.32 0.45 o 6 9 1 70.95 69.36 1.45 o -6 10 1 45.25 43.30 1.19 o -5 10 1 86.77 86.25 1.39 o -4 10 1 297.80 311.03 2.15 o -3 10 1 974.42 976.99 3.40 o -2 10 1 810.02 820.81 2.80 o -1 10 1 2270.58 2391.47 19.20 o 0 10 1 1858.36 1792.94 16.17 o 1 10 1 4375.38 4353.02 27.22 o 2 10 1 616.70 596.47 2.50 o 3 10 1 381.08 385.79 2.25 o 4 10 1 258.46 253.09 2.06 o 5 10 1 51.03 56.75 1.21 o 6 10 1 222.97 216.97 2.36 o -6 11 1 512.75 485.50 3.37 o -5 11 1 62.56 62.97 1.27 o -4 11 1 5.92 6.23 0.42 o -3 11 1 490.92 488.08 2.49 o -2 11 1 913.52 867.03 3.02 o -1 11 1 1430.17 1404.39 15.34 o 0 11 1 191.67 214.05 1.38 o 1 11 1 7480.52 7331.51 37.77 o 2 11 1 399.31 380.02 2.08 o 3 11 1 9.86 10.46 0.52 o 4 11 1 74.31 79.56 1.25 o 5 11 1 608.48 602.07 3.53 o -6 12 1 68.94 69.89 1.46 o -5 12 1 975.99 955.78 4.31 o -4 12 1 1768.51 1758.28 5.36 o -3 12 1 960.45 950.24 3.54 o -2 12 1 386.71 357.73 2.02 o -1 12 1 1511.80 1507.99 16.68 o 0 12 1 2891.83 2816.74 22.57 o 1 12 1 3927.58 3784.20 27.71 o 2 12 1 1373.61 1343.97 4.00 o 3 12 1 442.01 449.57 2.56 o 4 12 1 37.33 35.69 0.97 o 5 12 1 71.87 72.01 1.35 o -6 13 1 397.86 374.95 3.08 o -5 13 1 120.49 113.67 1.63 o -4 13 1 455.81 450.11 2.79 o -3 13 1 138.41 130.54 1.45 o -2 13 1 2388.50 2389.37 23.24 o -1 13 1 0.18 0.21 0.23 o 0 13 1 0.85 0.00 15.70 o 1 13 1 0.35 0.94 0.27 o 2 13 1 117.96 118.70 1.28 o 3 13 1 228.27 229.44 1.89 o 4 13 1 788.74 774.38 3.75 o 5 13 1 22.89 26.69 0.95 o -5 14 1 8.09 7.74 0.57 o -4 14 1 1756.16 1733.98 5.58 o -3 14 1 674.97 669.03 3.16 o -2 14 1 3525.33 3541.89 29.71 o -1 14 1 47.73 49.35 0.86 o 0 14 1 35.48 35.59 0.72 o 1 14 1 2.10 2.26 0.28 o 2 14 1 206.07 203.92 1.70 o 3 14 1 0.96 1.43 0.34 o 4 14 1 191.07 195.83 1.99 o 5 14 1 79.53 73.29 1.41 o -5 15 1 711.73 716.28 3.97 o -4 15 1 31.53 34.19 1.01 o -3 15 1 84.21 83.46 1.25 o -2 15 1 423.45 402.33 2.39 o -1 15 1 4945.28 4954.05 35.03 o 0 15 1 767.65 721.19 3.00 o 1 15 1 801.10 759.23 3.16 o 2 15 1 847.99 806.91 3.43 o 3 15 1 450.18 437.78 2.75 o 4 15 1 86.41 85.83 1.44 o -5 16 1 157.26 152.40 1.98 o -4 16 1 809.03 800.88 3.94 o -3 16 1 1262.02 1240.96 4.60 o -2 16 1 139.00 126.44 1.44 o -1 16 1 974.26 943.07 3.62 o 0 16 1 2168.46 2092.44 23.04 o 1 16 1 764.75 711.21 3.18 o 2 16 1 57.14 55.86 1.03 o 3 16 1 283.68 280.43 2.27 o 4 16 1 361.23 360.10 2.75 o 5 16 1 30.36 28.36 1.05 o -5 17 1 207.33 194.09 2.24 o -4 17 1 88.07 85.92 1.46 o -3 17 1 46.33 43.35 1.01 o -2 17 1 38.96 39.34 0.97 o -1 17 1 22.23 21.82 0.73 o 0 17 1 460.31 337.44 2.24 o 1 17 1 42.97 39.41 0.90 o 2 17 1 48.98 48.45 1.00 o 3 17 1 76.48 80.53 1.33 o 4 17 1 375.87 379.02 2.92 o -5 18 1 61.63 59.44 1.38 o -4 18 1 6.22 5.71 0.49 o -3 18 1 0.63 0.20 0.68 o -2 18 1 1841.27 1816.71 5.58 o -1 18 1 0.96 1.48 0.31 o 0 18 1 445.94 428.63 2.62 o 1 18 1 236.91 236.55 1.99 o 2 18 1 130.73 129.62 1.56 o 3 18 1 394.58 397.54 2.83 o 4 18 1 3.82 4.49 0.49 o -4 19 1 67.60 68.24 1.38 o -3 19 1 45.74 48.10 1.11 o -2 19 1 0.75 0.44 0.52 o -1 19 1 20.67 18.01 0.72 o 0 19 1 726.59 706.42 3.46 o 1 19 1 19.00 20.78 0.77 o 2 19 1 69.52 73.45 1.28 o 3 19 1 17.84 16.78 0.82 o 4 19 1 2.72 3.29 0.49 o -4 20 1 14.75 16.07 0.80 o -3 20 1 77.29 72.29 1.32 o -2 20 1 16.08 16.50 0.74 o -1 20 1 546.53 538.68 3.16 o 0 20 1 28.88 26.20 0.85 o 1 20 1 522.62 528.36 3.13 o 2 20 1 125.47 122.33 1.64 o 3 20 1 527.47 524.59 3.43 o 4 20 1 121.95 127.23 1.90 o -4 21 1 71.32 75.31 1.46 o -3 21 1 125.98 126.53 1.75 o -2 21 1 7.30 7.40 0.46 o -1 21 1 280.01 288.60 2.39 o 0 21 1 92.39 94.24 1.42 o 1 21 1 317.99 311.22 2.53 o 2 21 1 204.67 208.49 2.14 o 3 21 1 144.96 148.09 1.95 o -3 22 1 48.07 45.02 1.20 o -2 22 1 63.06 63.58 1.29 o -1 22 1 11.47 10.06 0.61 o 0 22 1 328.23 335.32 2.63 o 1 22 1 49.78 46.10 1.14 o 2 22 1 8.47 9.07 0.52 o 3 22 1 36.60 35.18 1.13 o -3 23 1 164.69 175.27 2.14 o -2 23 1 215.15 216.52 2.29 o -1 23 1 355.13 360.03 2.84 o 0 23 1 192.79 197.08 2.12 o 1 23 1 4.83 6.10 0.51 o 2 23 1 142.51 143.66 1.92 o -2 24 1 34.36 35.45 1.15 o -1 24 1 71.59 76.81 1.45 o 0 24 1 138.05 140.64 1.87 o 1 24 1 349.82 359.61 2.96 o 2 24 1 38.28 38.34 1.17 o -1 25 1 25.39 27.49 1.00 o 0 25 1 13.98 13.83 0.67 o 1 25 1 16.67 17.61 0.80 o -7 0 2 352.45 339.84 2.93 o -6 0 2 42.73 39.75 1.06 o -5 0 2 346.57 340.97 2.28 o -4 0 2 468.11 502.95 2.39 o -3 0 2 4273.78 4821.04 28.28 o -2 0 2 3176.79 3437.87 20.12 o -1 0 2 3931.01 3851.95 18.54 o 0 0 2 10322.89 9156.65 30.19 o 1 0 2 1013.23 1113.36 10.70 o 2 0 2 356.12 396.47 1.79 o 3 0 2 92.36 104.85 1.11 o 4 0 2 116.03 130.16 1.43 o 5 0 2 629.37 599.93 3.33 o 6 0 2 192.52 181.63 2.10 o -7 1 2 6.88 5.42 0.59 o -6 1 2 670.15 664.66 3.59 o -5 1 2 89.63 104.69 1.33 o -4 1 2 17.70 12.72 0.56 o -3 1 2 552.07 602.22 2.24 o -2 1 2 18.40 13.26 0.38 o -1 1 2 4435.67 4378.69 20.00 o 0 1 2 996.69 947.45 8.65 o 1 1 2 5499.75 5007.48 23.97 o 2 1 2 5459.22 5533.04 29.97 o 3 1 2 35.75 28.80 0.65 o 4 1 2 688.53 711.57 3.22 o 6 1 2 4.67 6.23 0.53 o -7 2 2 144.86 130.16 1.90 o -6 2 2 84.51 81.71 1.41 o -5 2 2 9.69 10.70 0.48 o -4 2 2 89.98 107.08 1.16 o -3 2 2 457.56 490.10 2.06 o -2 2 2 30.33 25.52 0.47 o -1 2 2 6813.81 6663.61 25.78 o 0 2 2 0.99 1.89 0.14 o 1 2 2 997.65 1024.85 10.45 o 2 2 2 846.59 892.43 2.69 o 3 2 2 1915.13 2028.21 20.65 o 4 2 2 702.21 713.82 3.23 o 5 2 2 34.78 36.78 1.03 o 6 2 2 34.67 34.44 1.09 o -7 3 2 8.09 8.63 0.63 o -6 3 2 956.62 933.14 4.26 o -5 3 2 742.66 782.58 3.47 o -4 3 2 159.93 178.54 1.48 o -3 3 2 4851.15 5297.94 30.34 o -2 3 2 472.98 533.46 1.86 o -1 3 2 7145.01 7125.08 27.50 o 0 3 2 169.86 157.16 0.87 o 1 3 2 2812.49 2978.20 18.57 o 2 3 2 227.21 252.65 1.47 o 3 3 2 24.97 20.84 0.61 o 4 3 2 154.62 154.02 1.57 o 5 3 2 1184.82 1154.57 4.64 o 6 3 2 42.93 42.57 1.19 o -6 4 2 278.23 265.98 2.34 o -5 4 2 2.84 1.80 0.39 o -4 4 2 114.33 126.99 1.32 o -3 4 2 7246.10 7901.74 38.44 o -2 4 2 250.82 268.33 1.37 o -1 4 2 1071.05 1147.51 10.66 o 0 4 2 474.33 435.63 1.49 o 1 4 2 2560.10 2563.22 17.63 o 2 4 2 131.80 113.22 1.02 o 3 4 2 102.64 103.74 1.13 o 4 4 2 95.44 107.97 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