#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/55/2015531.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_2015531_Fobs loop_ _publ_author_name 'Damian, Emiliana' 'Eriksson, Lars' 'Sandstr\"om, Magnus' _publ_section_title ; Sodium trichloromethanesulfonate monohydrate ; _journal_coeditor_code BC3009 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m419 _journal_page_last m420 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.245 _cell_angle_gamma 90.000 _cell_length_a 10.7275 _cell_length_b 5.8279 _cell_length_c 12.6134 _exptl_crystal_F_000 472.00 _reflns_d_resolution_high 0.7610 _[local]_cod_data_source_file bc3009Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CCl3SO3Na*H2O (0.5mmx0.3mmx0.1mm) collected at 291 K on IPDS2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 121.36 _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+1/2, -z' '-x, -y, -z' '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 4439.09 4510.93 277.37 o 4 0 0 263.38 227.42 29.55 o 6 0 0 2314.74 2603.44 114.22 o 8 0 0 6967.85 7467.85 248.47 o 10 0 0 371.22 332.17 60.02 o 12 0 0 24.29 17.38 12.40 o 2 1 0 2208.12 2376.67 24.84 o 3 1 0 45.81 76.52 8.82 o 4 1 0 374.64 327.83 23.29 o 5 1 0 1546.45 1699.58 35.76 o 6 1 0 203.55 197.49 9.29 o 7 1 0 3252.15 3544.50 133.14 o 8 1 0 1180.76 1181.27 39.74 o 9 1 0 959.19 928.93 41.05 o 10 1 0 7.35 16.08 9.31 o 11 1 0 16.79 22.23 9.14 o 12 1 0 24.42 13.02 13.71 o 13 1 0 0.23 11.99 11.78 o 1 2 0 1.54 7.55 5.30 o 2 2 0 309.14 358.73 7.60 o 3 2 0 39.32 68.49 6.63 o 4 2 0 1166.78 1289.57 16.31 o 5 2 0 185.62 188.48 6.21 o 6 2 0 757.46 782.61 35.20 o 7 2 0 339.28 355.50 8.39 o 8 2 0 1188.26 1273.38 15.35 o 9 2 0 27.30 18.79 8.21 o 10 2 0 1.61 7.89 8.28 o 11 2 0 104.69 93.30 9.37 o 12 2 0 174.18 160.45 9.78 o 13 2 0 123.78 105.91 16.78 o 1 3 0 942.07 936.18 46.79 o 2 3 0 2120.85 2369.79 48.62 o 3 3 0 392.92 387.72 8.09 o 4 3 0 7398.95 7993.03 110.38 o 5 3 0 387.81 435.88 8.56 o 6 3 0 352.70 381.13 16.38 o 7 3 0 135.26 189.71 11.23 o 8 3 0 324.63 316.37 15.83 o 9 3 0 104.59 107.21 9.55 o 10 3 0 302.11 325.05 18.20 o 11 3 0 51.71 58.61 9.11 o 12 3 0 125.92 123.44 13.21 o 0 4 0 637.54 757.39 20.17 o 1 4 0 369.51 425.20 11.48 o 2 4 0 1867.68 2143.43 51.40 o 3 4 0 2158.44 2428.94 75.80 o 4 4 0 7.44 14.09 6.11 o 5 4 0 4048.16 4428.17 202.07 o 6 4 0 5.83 5.59 8.90 o 7 4 0 28.54 28.98 7.78 o 8 4 0 46.66 35.92 8.63 o 9 4 0 45.32 48.50 8.39 o 10 4 0 104.33 96.20 13.40 o 11 4 0 139.19 148.40 13.62 o 1 5 0 114.38 115.89 8.12 o 2 5 0 67.46 67.92 7.20 o 3 5 0 234.08 237.95 15.42 o 4 5 0 1867.21 2063.06 66.73 o 5 5 0 308.19 308.89 20.17 o 6 5 0 44.08 52.86 9.58 o 7 5 0 22.55 20.65 8.45 o 8 5 0 1.26 8.46 10.36 o 9 5 0 0.01 3.46 10.55 o 10 5 0 242.19 264.28 26.15 o 0 6 0 244.19 275.49 15.95 o 1 6 0 424.33 455.68 20.36 o 2 6 0 91.00 102.38 9.42 o 3 6 0 594.90 625.45 53.37 o 4 6 0 21.84 19.11 10.42 o 5 6 0 765.98 841.59 60.32 o 6 6 0 77.74 70.14 11.32 o 7 6 0 232.48 248.40 33.36 o 8 6 0 86.41 75.76 11.47 o 1 7 0 795.98 864.46 41.73 o 2 7 0 14.76 14.79 13.28 o 3 7 0 190.38 197.11 19.91 o 4 7 0 114.23 113.78 12.83 o 5 7 0 62.42 64.04 12.50 o -12 0 1 6.55 15.19 14.96 o -10 0 1 11.05 18.43 17.77 o -8 0 1 291.90 280.97 39.72 o -6 0 1 4063.83 4460.42 145.29 o -4 0 1 279.40 373.02 35.41 o -2 0 1 1769.47 1791.71 21.97 o 2 0 1 7869.11 9446.25 120.38 o 4 0 1 713.95 690.10 73.89 o 6 0 1 4601.40 4608.97 297.56 o 8 0 1 51.77 157.03 99.75 o 10 0 1 622.78 657.94 12.65 o 12 0 1 293.20 353.71 49.18 o -13 1 1 153.09 178.42 11.12 o -12 1 1 114.87 118.22 12.13 o -11 1 1 127.25 136.58 10.44 o -10 1 1 219.04 231.21 9.64 o -9 1 1 642.57 736.30 28.93 o -8 1 1 270.38 243.64 13.35 o -7 1 1 2130.35 2236.00 185.68 o -6 1 1 1432.71 1408.68 120.31 o -5 1 1 3606.85 3620.32 187.09 o -4 1 1 5244.37 6005.34 113.91 o -3 1 1 4627.08 4928.16 61.70 o -2 1 1 2198.86 2407.12 35.82 o -1 1 1 519.76 527.48 18.58 o 0 1 1 639.11 596.50 49.12 o 1 1 1 410.43 428.43 23.40 o 2 1 1 334.68 332.83 10.10 o 3 1 1 6884.41 7757.26 223.14 o 4 1 1 1552.67 1886.30 31.53 o 5 1 1 576.89 624.27 12.78 o 6 1 1 5.15 7.49 5.38 o 7 1 1 6.83 -3.04 10.81 o 8 1 1 68.84 63.13 6.70 o 9 1 1 207.85 211.94 10.86 o 10 1 1 315.54 349.24 9.86 o 11 1 1 0.62 -3.69 9.05 o 12 1 1 9.58 19.04 10.76 o 13 1 1 54.87 77.43 18.23 o -13 2 1 53.10 26.44 11.21 o -12 2 1 131.76 141.06 10.22 o -11 2 1 493.23 517.15 26.60 o -10 2 1 17.51 19.76 9.30 o -9 2 1 375.27 459.95 17.82 o -8 2 1 23.14 27.99 6.97 o -7 2 1 142.95 135.06 7.67 o -6 2 1 1278.12 1421.07 30.08 o -5 2 1 1.77 -1.40 5.13 o -4 2 1 53.05 60.38 6.18 o -3 2 1 30.42 34.90 7.18 o -2 2 1 27.39 17.26 5.74 o -1 2 1 610.10 642.05 25.37 o 0 2 1 506.85 629.06 24.96 o 1 2 1 196.23 225.47 8.54 o 2 2 1 75.79 107.03 6.69 o 3 2 1 3551.94 4064.75 100.91 o 4 2 1 473.61 506.54 9.17 o 5 2 1 270.38 263.22 7.37 o 6 2 1 1825.69 1983.50 25.71 o 7 2 1 213.21 213.61 8.13 o 8 2 1 130.63 124.08 8.22 o 9 2 1 8.65 19.00 8.90 o 10 2 1 386.20 359.63 22.50 o 11 2 1 15.17 13.15 9.50 o 12 2 1 39.85 33.56 11.30 o 13 2 1 0.51 10.18 20.09 o -12 3 1 214.42 210.99 10.86 o -11 3 1 7.16 -1.84 8.36 o -10 3 1 135.05 128.66 7.38 o -9 3 1 46.87 50.94 8.30 o -8 3 1 520.56 565.02 16.98 o -7 3 1 1699.00 1919.39 33.45 o -6 3 1 2.54 2.61 5.64 o -5 3 1 234.01 275.65 8.49 o -4 3 1 1556.98 1610.02 61.85 o -3 3 1 1060.77 1127.68 23.77 o -2 3 1 4276.22 4681.09 80.53 o -1 3 1 855.92 1007.24 29.52 o 0 3 1 30.81 42.34 7.31 o 1 3 1 993.79 1040.23 8.84 o 2 3 1 2199.94 2300.75 46.64 o 3 3 1 29.58 24.78 5.63 o 4 3 1 155.02 164.16 12.24 o 5 3 1 2611.42 2843.12 62.90 o 6 3 1 415.06 404.08 20.60 o 7 3 1 19.42 11.18 7.12 o 8 3 1 0.62 -5.32 7.43 o 9 3 1 106.69 108.17 9.17 o 10 3 1 525.31 513.07 27.27 o 11 3 1 1.40 16.14 9.44 o 12 3 1 2.89 3.38 12.69 o -11 4 1 393.12 406.58 23.59 o -10 4 1 362.59 380.19 19.20 o -9 4 1 4.46 17.38 7.65 o -8 4 1 155.91 172.89 7.52 o -7 4 1 367.21 400.96 15.69 o -6 4 1 22.71 29.57 8.77 o -5 4 1 213.35 243.75 13.93 o -4 4 1 5.00 24.78 9.41 o -3 4 1 1454.55 1636.06 53.48 o -2 4 1 2051.03 2345.84 58.77 o -1 4 1 10.08 26.74 8.33 o 0 4 1 28.63 34.29 7.01 o 1 4 1 1192.94 1319.74 27.42 o 2 4 1 86.33 105.73 8.66 o 3 4 1 9.15 21.04 7.77 o 4 4 1 207.20 204.28 16.67 o 5 4 1 136.39 163.53 11.75 o 6 4 1 124.99 110.58 7.94 o 7 4 1 169.27 163.88 14.50 o 8 4 1 188.44 172.80 12.58 o 9 4 1 162.61 171.33 19.67 o 10 4 1 0.07 1.04 9.62 o 11 4 1 56.87 33.50 12.05 o -10 5 1 81.85 78.14 12.97 o -9 5 1 231.20 237.21 29.85 o -8 5 1 311.74 327.79 30.99 o -7 5 1 54.56 60.46 9.29 o -6 5 1 263.75 272.81 19.64 o -5 5 1 87.02 92.61 8.99 o -4 5 1 430.85 476.43 35.77 o -3 5 1 197.99 204.23 10.20 o -2 5 1 15.12 36.85 8.10 o -1 5 1 633.12 608.29 12.96 o 0 5 1 237.73 226.48 8.35 o 1 5 1 154.40 159.05 8.13 o 2 5 1 422.41 480.50 14.08 o 3 5 1 875.06 860.92 30.48 o 4 5 1 47.94 59.17 9.86 o 5 5 1 568.03 556.89 45.61 o 6 5 1 41.29 39.96 8.93 o 7 5 1 0.12 -6.30 9.31 o 8 5 1 21.45 29.30 11.43 o 9 5 1 0.95 2.45 12.72 o 10 5 1 226.24 213.84 18.46 o -8 6 1 39.34 32.52 12.17 o -7 6 1 106.76 107.21 10.54 o -6 6 1 41.02 53.04 10.24 o -5 6 1 45.19 77.98 11.26 o -4 6 1 24.92 24.24 9.30 o -3 6 1 606.21 660.36 39.80 o -2 6 1 306.95 310.11 17.93 o -1 6 1 18.19 24.86 7.36 o 0 6 1 8.39 11.54 7.80 o 1 6 1 1518.62 1601.39 84.81 o 2 6 1 0.29 1.45 10.90 o 3 6 1 58.82 73.10 9.98 o 4 6 1 53.07 44.66 9.62 o 5 6 1 27.46 16.50 11.77 o 6 6 1 19.14 16.95 11.12 o 7 6 1 0.35 1.34 12.66 o 8 6 1 2.71 2.42 12.56 o -5 7 1 57.88 41.76 12.31 o -4 7 1 213.82 241.76 12.65 o -3 7 1 100.05 103.91 13.74 o -2 7 1 1.88 2.62 11.63 o -1 7 1 34.35 44.74 9.33 o 0 7 1 0.04 13.14 12.11 o 1 7 1 112.89 131.25 11.51 o 2 7 1 120.71 148.59 16.40 o 3 7 1 294.38 328.45 31.46 o 4 7 1 40.73 43.91 12.78 o 5 7 1 102.74 87.78 18.87 o -12 0 2 596.65 622.16 31.53 o -8 0 2 42.71 49.05 12.18 o -6 0 2 231.31 227.14 32.46 o -4 0 2 2970.91 3001.12 19.35 o -2 0 2 6108.58 4090.60 489.56 o 0 0 2 3797.76 3226.51 761.11 o 2 0 2 9657.97 10800.65 56.04 o 4 0 2 1071.53 1060.19 80.30 o 6 0 2 1624.40 1699.57 207.62 o 8 0 2 1271.92 1286.27 256.17 o 10 0 2 604.00 646.47 57.02 o 12 0 2 298.69 286.98 18.34 o -13 1 2 21.08 11.60 12.32 o -12 1 2 0.09 6.08 10.59 o -11 1 2 427.84 455.03 36.91 o -10 1 2 7.70 8.55 7.97 o -9 1 2 714.31 799.00 10.69 o -8 1 2 32.51 36.95 6.00 o -7 1 2 1698.26 1813.13 64.02 o -6 1 2 201.81 238.08 7.23 o -5 1 2 1689.51 1758.14 57.49 o -4 1 2 167.10 159.30 6.66 o -3 1 2 14728.10 13383.16 64.49 o -2 1 2 20.25 14.06 6.72 o -1 1 2 4554.99 4643.23 360.15 o 0 1 2 55.68 53.82 9.43 o 1 1 2 649.02 569.63 26.78 o 2 1 2 796.88 838.04 32.30 o 3 1 2 12791.86 14032.08 576.92 o 4 1 2 960.83 987.27 33.50 o 5 1 2 13.49 10.08 6.98 o 6 1 2 251.49 230.13 6.96 o 7 1 2 3.63 12.27 6.77 o 8 1 2 172.18 159.05 7.32 o 9 1 2 16.94 22.45 8.26 o 10 1 2 5.59 3.06 8.64 o 11 1 2 718.50 655.89 42.77 o 12 1 2 31.27 15.71 11.23 o 13 1 2 37.08 24.95 12.35 o -13 2 2 0.36 0.23 12.14 o -12 2 2 146.96 145.22 10.47 o -11 2 2 371.21 347.75 19.92 o -10 2 2 212.96 222.59 8.15 o -9 2 2 1121.43 1159.08 46.18 o -8 2 2 21.63 45.14 7.76 o -7 2 2 645.91 675.49 25.78 o -6 2 2 792.95 862.97 9.47 o -5 2 2 253.65 297.64 7.71 o -4 2 2 2656.97 2590.85 61.27 o -3 2 2 262.79 285.24 10.01 o -2 2 2 2485.81 2748.51 45.94 o 0 2 2 22.70 27.70 7.48 o 1 2 2 8129.55 8299.57 480.86 o 2 2 2 839.99 840.41 37.42 o 3 2 2 413.03 426.81 29.43 o 4 2 2 2043.87 2313.54 66.45 o 5 2 2 321.22 315.87 9.88 o 6 2 2 11.94 6.63 6.31 o 7 2 2 1540.68 1555.67 53.80 o 8 2 2 71.07 67.37 8.64 o 9 2 2 240.46 214.58 9.87 o 10 2 2 79.90 94.46 10.57 o 11 2 2 6.23 18.20 9.94 o 12 2 2 154.04 137.87 9.97 o -12 3 2 4.65 4.58 9.56 o -11 3 2 17.31 19.03 10.02 o -10 3 2 2.65 18.66 7.64 o -9 3 2 18.21 7.23 6.98 o -8 3 2 1294.90 1391.64 63.97 o -7 3 2 57.71 75.05 8.44 o -6 3 2 43.19 46.55 6.84 o -5 3 2 9.62 13.25 8.28 o -4 3 2 228.81 270.99 9.82 o -3 3 2 0.43 6.31 6.08 o -2 3 2 3922.86 4340.15 63.90 o -1 3 2 3608.85 3788.89 224.27 o 0 3 2 280.17 267.02 14.22 o 1 3 2 1621.25 1666.05 51.91 o 2 3 2 65.66 71.27 6.58 o 3 3 2 1695.42 1773.33 51.20 o 4 3 2 2312.70 2496.61 43.06 o 5 3 2 26.37 26.00 5.36 o 6 3 2 2724.02 2772.62 125.00 o 7 3 2 256.09 244.22 19.61 o 8 3 2 375.33 380.43 24.60 o 9 3 2 16.49 24.52 8.96 o 10 3 2 33.58 35.06 12.60 o 11 3 2 286.25 292.71 27.28 o 12 3 2 74.04 65.18 12.31 o -11 4 2 87.02 78.72 12.30 o -10 4 2 1.73 11.92 7.93 o -9 4 2 182.33 188.97 10.60 o -8 4 2 341.46 357.74 27.88 o -7 4 2 1371.63 1505.76 91.57 o -6 4 2 143.84 151.63 11.24 o -5 4 2 234.56 290.51 13.87 o -4 4 2 1646.69 1770.24 69.55 o -3 4 2 542.61 632.81 34.16 o -2 4 2 705.84 750.67 32.69 o -1 4 2 2871.63 2989.00 146.45 o 0 4 2 30.55 29.23 6.13 o 1 4 2 1068.47 1052.38 39.55 o 2 4 2 434.04 405.80 11.48 o 3 4 2 1134.05 1121.38 58.93 o 4 4 2 441.88 451.79 37.89 o 5 4 2 349.86 369.02 18.64 o 6 4 2 168.26 158.02 11.31 o 7 4 2 2045.05 1977.59 129.37 o 8 4 2 224.76 219.84 10.31 o 9 4 2 2.29 11.79 9.30 o 10 4 2 32.95 47.85 10.54 o 11 4 2 27.81 30.77 9.42 o -10 5 2 126.34 139.96 14.34 o -9 5 2 1.30 10.55 11.33 o -8 5 2 590.83 644.23 42.95 o -7 5 2 107.88 101.78 12.53 o -6 5 2 88.69 105.08 9.91 o -5 5 2 53.75 71.06 8.69 o -4 5 2 56.38 69.07 11.65 o -3 5 2 6.77 8.79 7.46 o -2 5 2 2407.81 2446.78 83.92 o -1 5 2 95.78 101.67 8.14 o 0 5 2 1296.15 1263.18 32.33 o 1 5 2 39.75 36.98 9.08 o 2 5 2 313.20 280.92 11.72 o 3 5 2 64.90 43.30 8.96 o 4 5 2 66.86 59.15 9.04 o 5 5 2 109.66 91.83 11.72 o 6 5 2 179.55 184.79 17.38 o 7 5 2 16.77 13.44 10.50 o 8 5 2 220.25 239.63 31.69 o 9 5 2 4.91 8.46 11.88 o -8 6 2 8.60 4.37 13.63 o -7 6 2 0.01 -3.35 12.36 o -6 6 2 293.24 312.88 26.99 o -5 6 2 289.56 341.88 27.51 o -4 6 2 36.54 43.00 9.26 o -3 6 2 20.59 36.17 9.41 o -2 6 2 5.53 8.16 8.19 o -1 6 2 0.99 -4.40 7.80 o 0 6 2 21.78 27.40 9.03 o 1 6 2 65.78 92.98 11.38 o 2 6 2 125.48 118.93 10.65 o 3 6 2 688.76 666.76 34.47 o 4 6 2 60.67 69.08 9.54 o 5 6 2 8.07 0.26 10.04 o 6 6 2 11.59 16.43 11.37 o 7 6 2 276.38 299.77 18.45 o -5 7 2 0.88 9.67 13.45 o -4 7 2 7.60 5.68 14.18 o -3 7 2 33.55 32.94 11.74 o -2 7 2 150.35 134.11 11.04 o -1 7 2 94.55 98.54 12.20 o 0 7 2 206.18 205.96 13.03 o 1 7 2 250.27 226.37 13.61 o 2 7 2 2.95 -0.94 11.18 o 3 7 2 119.89 112.07 12.09 o 4 7 2 6.83 11.75 14.24 o -14 0 3 36.68 39.47 15.41 o -12 0 3 14.19 36.43 14.02 o -10 0 3 1689.69 2023.73 47.70 o -8 0 3 462.73 557.29 35.28 o -6 0 3 1683.85 1425.00 174.00 o -4 0 3 1513.76 1125.02 290.47 o -2 0 3 787.44 591.21 12.72 o 0 0 3 48.42 47.76 17.20 o 2 0 3 926.40 945.71 92.02 o 4 0 3 5172.62 5609.20 319.84 o 6 0 3 669.08 682.75 81.52 o 8 0 3 687.44 752.00 14.06 o 10 0 3 62.39 42.60 13.84 o 12 0 3 55.15 48.31 14.24 o -13 1 3 159.98 190.81 18.32 o -12 1 3 0.31 3.98 11.27 o -11 1 3 597.63 639.05 20.26 o -10 1 3 0.10 7.06 6.93 o -9 1 3 387.35 407.44 27.46 o -8 1 3 299.03 330.41 8.06 o -7 1 3 91.39 90.32 8.30 o -6 1 3 1039.91 1072.82 59.09 o -5 1 3 2913.07 2964.08 98.01 o -4 1 3 4513.93 4262.38 439.01 o -3 1 3 5195.75 4717.33 413.81 o -2 1 3 16.77 18.65 8.82 o -1 1 3 393.52 382.45 50.73 o 0 1 3 345.66 297.76 23.56 o 1 1 3 3060.33 3164.69 141.17 o 2 1 3 3515.62 3564.90 187.22 o 3 1 3 10.09 0.53 8.16 o 4 1 3 2893.02 3155.92 159.83 o 5 1 3 1612.12 1803.76 62.26 o 6 1 3 135.44 141.49 6.19 o 7 1 3 246.71 226.61 7.94 o 8 1 3 18.56 16.27 6.92 o 9 1 3 912.57 967.29 48.90 o 10 1 3 24.55 33.20 9.32 o 11 1 3 4.27 11.52 9.08 o 12 1 3 0.20 4.86 10.07 o -13 2 3 20.31 28.32 11.07 o -12 2 3 208.63 217.92 10.65 o -11 2 3 56.02 59.66 7.74 o -10 2 3 734.86 752.90 36.58 o -9 2 3 1042.06 1123.82 49.53 o -8 2 3 486.42 505.39 10.67 o -7 2 3 1262.56 1248.94 50.31 o -6 2 3 754.27 774.69 23.15 o -5 2 3 10.43 6.82 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