#------------------------------------------------------------------------------ #$Date: 2013-03-10 17:00:37 +0200 (Sun, 10 Mar 2013) $ #$Revision: 75609 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/87/2018773.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_2018773_Fobs loop_ _publ_author_name 'Okuniewski, Andrzej' 'Chojnacki, Jaroslaw' 'Baranowska, Katarzyna' 'Becker, Barbara' _publ_section_title ; Bis(diisopropylammonium) thiosulfate and bis(tert-butylammonium) thiosulfate ; _journal_coeditor_code DT3017 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 195 _journal_page_last 198 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.017 _cell_angle_gamma 90.000 _cell_length_a 11.7834 _cell_length_b 12.3519 _cell_length_c 19.9312 _exptl_crystal_F_000 1136.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file dt3017IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' ad18k in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 386.00 _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+1/2' '-x, -y, -z' 'x-1/2, -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 38868.97 49481.76 221.91 o 4 0 0 172.41 178.74 11.47 o 6 0 0 6013.24 6227.85 57.71 o 8 0 0 23392.81 25406.14 85.28 o 10 0 0 3155.25 3265.72 38.32 o 12 0 0 1753.52 1816.27 56.94 o 1 1 0 4.71 11.15 8.50 o 2 1 0 205.74 207.99 4.78 o 3 1 0 9871.62 11405.89 46.71 o 4 1 0 256.31 316.48 14.19 o 5 1 0 27.65 15.25 8.03 o 6 1 0 2968.14 3382.17 26.51 o 7 1 0 4634.72 4842.98 50.56 o 8 1 0 561.20 556.91 24.86 o 9 1 0 1703.29 1661.77 38.92 o 10 1 0 691.61 657.62 30.09 o 11 1 0 501.83 470.41 27.09 o 12 1 0 335.81 366.18 27.87 o 13 1 0 466.78 464.91 28.08 o 0 2 0 2.32 22.12 8.31 o 1 2 0 14.01 36.76 6.01 o 2 2 0 0.72 3.68 6.86 o 3 2 0 2269.59 2249.50 13.19 o 4 2 0 533.08 512.11 16.12 o 5 2 0 73.82 83.24 8.31 o 6 2 0 782.96 784.24 14.79 o 7 2 0 177.30 170.34 12.65 o 8 2 0 58.68 48.76 11.57 o 9 2 0 377.03 358.68 14.84 o 10 2 0 545.98 537.39 20.20 o 11 2 0 112.96 108.80 16.19 o 12 2 0 83.73 81.43 23.78 o 13 2 0 41.97 93.55 30.61 o 1 3 0 1546.03 1615.75 35.22 o 2 3 0 23.19 17.92 11.21 o 3 3 0 2086.72 2178.92 14.94 o 4 3 0 143.30 144.84 10.47 o 5 3 0 0.22 0.42 7.90 o 6 3 0 204.59 169.12 11.44 o 7 3 0 253.20 238.08 13.26 o 8 3 0 466.59 419.84 15.38 o 9 3 0 14.81 11.74 13.49 o 10 3 0 619.05 673.92 39.58 o 11 3 0 128.14 133.32 18.12 o 12 3 0 11.63 13.60 21.40 o 13 3 0 264.98 233.52 38.74 o 0 4 0 18938.22 20052.21 81.61 o 1 4 0 25149.46 29390.24 92.44 o 2 4 0 9485.19 9677.91 57.01 o 3 4 0 1344.89 1370.76 27.43 o 4 4 0 66.60 120.07 15.78 o 5 4 0 2213.39 2322.34 27.53 o 6 4 0 4842.90 4576.59 38.02 o 7 4 0 6.30 5.64 19.65 o 8 4 0 2362.57 2382.51 51.66 o 9 4 0 49.16 44.38 13.26 o 10 4 0 116.99 97.58 22.69 o 11 4 0 1264.16 1164.74 33.39 o 12 4 0 73.15 62.80 21.96 o 13 4 0 176.80 187.99 34.47 o 1 5 0 1525.24 1614.97 31.13 o 2 5 0 0.89 19.23 15.51 o 3 5 0 924.59 960.04 20.84 o 4 5 0 9329.36 9988.13 133.45 o 5 5 0 11.83 10.20 16.44 o 6 5 0 0.15 25.90 24.08 o 7 5 0 33.60 38.60 18.85 o 8 5 0 8325.40 8597.59 87.16 o 9 5 0 594.59 611.16 26.73 o 10 5 0 526.23 559.23 27.47 o 11 5 0 142.88 87.80 34.89 o 12 5 0 3447.77 3710.43 53.51 o 13 5 0 200.44 189.90 35.19 o 0 6 0 7016.08 7682.98 63.86 o 1 6 0 223.88 228.09 22.58 o 2 6 0 50.09 44.52 17.21 o 3 6 0 3537.23 3381.48 33.37 o 4 6 0 416.21 376.92 19.32 o 5 6 0 3787.59 3807.14 37.11 o 6 6 0 579.04 531.78 23.32 o 7 6 0 1640.18 1642.29 40.13 o 8 6 0 1988.50 1900.64 52.03 o 9 6 0 0.09 0.37 20.96 o 10 6 0 397.29 353.02 41.79 o 11 6 0 35.18 16.53 37.81 o 12 6 0 401.58 406.33 43.14 o 1 7 0 3.77 8.55 18.55 o 2 7 0 201.34 213.47 20.62 o 3 7 0 17.35 13.86 18.22 o 4 7 0 13.60 9.86 18.01 o 5 7 0 501.93 480.00 23.97 o 6 7 0 21.50 23.98 20.59 o 7 7 0 565.97 553.18 26.77 o 8 7 0 92.74 72.69 21.10 o 9 7 0 149.89 97.11 42.03 o 10 7 0 2.15 -12.46 38.61 o 11 7 0 29.40 22.76 39.28 o 12 7 0 45.57 0.41 42.63 o 0 8 0 1189.29 1158.66 39.21 o 1 8 0 1560.07 1763.60 32.04 o 2 8 0 901.83 872.56 27.47 o 3 8 0 122.40 130.14 22.07 o 4 8 0 1847.26 1933.32 34.19 o 5 8 0 2008.88 1923.96 33.91 o 6 8 0 4331.06 4309.46 79.76 o 7 8 0 887.78 860.76 56.17 o 8 8 0 1489.12 1421.10 58.34 o 9 8 0 128.82 127.47 41.22 o 10 8 0 2.48 -7.51 43.71 o 11 8 0 217.95 209.45 46.52 o 1 9 0 66.77 68.33 24.94 o 2 9 0 246.96 248.26 41.48 o 3 9 0 4470.40 4306.86 46.73 o 4 9 0 158.32 174.83 23.44 o 5 9 0 75.71 51.87 22.28 o 6 9 0 1060.38 1126.92 31.45 o 7 9 0 401.02 367.99 51.51 o 8 9 0 221.64 166.52 43.38 o 9 9 0 65.55 102.18 47.18 o 10 9 0 38.60 71.99 47.61 o 0 10 0 4705.80 4677.10 77.57 o 1 10 0 1358.78 1343.74 40.70 o 2 10 0 0.11 -5.32 25.01 o 3 10 0 3065.24 3108.61 50.81 o 4 10 0 874.94 886.96 44.96 o 5 10 0 2392.77 2412.76 40.60 o 6 10 0 850.37 766.19 58.83 o 7 10 0 121.24 153.80 53.38 o 8 10 0 58.19 28.08 46.79 o 9 10 0 454.30 438.27 50.93 o 10 10 0 36.20 30.02 43.71 o 1 11 0 247.61 253.05 23.63 o 2 11 0 1.33 -13.77 24.79 o 3 11 0 138.08 162.14 26.47 o 4 11 0 157.43 157.42 25.81 o 5 11 0 119.55 114.44 48.81 o 6 11 0 102.51 48.65 49.92 o 7 11 0 718.43 770.60 63.27 o 8 11 0 7.27 15.85 52.75 o 9 11 0 174.04 245.53 55.36 o 0 12 0 167.01 166.09 46.92 o 1 12 0 59.02 24.94 32.21 o 2 12 0 232.99 231.03 24.45 o 3 12 0 35.89 42.51 23.01 o 4 12 0 51.47 43.61 51.14 o 5 12 0 6.69 10.45 53.77 o 6 12 0 9.49 14.29 56.92 o 7 12 0 13.99 -4.22 49.07 o 8 12 0 93.65 75.29 49.59 o 1 13 0 329.26 346.72 36.92 o 2 13 0 580.43 546.84 37.57 o 3 13 0 167.50 192.47 34.96 o 4 13 0 87.70 100.02 58.00 o 5 13 0 745.74 782.14 65.29 o 6 13 0 706.23 757.61 63.71 o 0 14 0 992.54 1032.97 62.66 o 1 14 0 604.74 663.94 42.49 o 2 14 0 366.55 433.55 40.94 o 3 14 0 1113.61 1236.63 47.08 o 4 14 0 16.21 16.94 61.22 o -13 0 1 55.84 32.42 35.42 o -11 0 1 7.93 2.29 19.48 o -9 0 1 65.20 51.98 18.27 o -7 0 1 0.05 3.25 13.68 o -5 0 1 67.65 69.66 12.28 o -3 0 1 4.68 13.34 9.84 o 3 0 1 23.03 28.93 9.03 o 5 0 1 35.43 51.31 11.29 o 7 0 1 637.70 625.27 17.99 o 9 0 1 656.38 626.34 32.05 o 11 0 1 0.02 -0.39 26.54 o 13 0 1 11.74 0.58 35.46 o -13 1 1 0.86 -9.13 25.05 o -12 1 1 20.58 33.75 21.02 o -11 1 1 201.32 203.67 17.96 o -10 1 1 658.76 648.49 19.00 o -9 1 1 3512.77 3513.14 29.15 o -8 1 1 4.80 0.60 11.61 o -7 1 1 2516.26 2534.47 20.88 o -6 1 1 1607.08 1800.45 16.91 o -5 1 1 57.32 56.66 10.28 o -4 1 1 4444.33 4995.10 54.97 o -3 1 1 2901.40 3162.78 23.10 o -2 1 1 1247.37 1274.60 13.17 o -1 1 1 118.88 88.45 6.93 o 2 1 1 2000.33 2065.04 13.58 o 3 1 1 459.67 450.20 13.45 o 4 1 1 3723.87 4057.38 65.09 o 5 1 1 72.02 58.15 7.58 o 6 1 1 971.08 1053.06 16.57 o 7 1 1 8202.74 8711.22 33.13 o 8 1 1 501.46 498.42 22.14 o 9 1 1 3831.49 3892.72 70.72 o 10 1 1 153.49 129.25 12.04 o 11 1 1 21.84 19.01 14.87 o 12 1 1 163.45 153.22 24.96 o 13 1 1 30.25 35.26 24.31 o -13 2 1 378.26 504.72 42.31 o -12 2 1 0.15 2.77 17.15 o -11 2 1 2465.19 2600.03 67.64 o -10 2 1 344.31 315.01 15.78 o -9 2 1 5201.66 5445.83 33.53 o -8 2 1 13.37 8.64 14.30 o -7 2 1 383.47 410.12 33.00 o -6 2 1 4141.49 4188.88 27.44 o -5 2 1 790.81 771.00 14.53 o -4 2 1 7368.07 8175.20 66.47 o -3 2 1 48194.05 52919.22 217.43 o -2 2 1 3192.60 3380.17 32.00 o -1 2 1 50356.91 64042.84 428.95 o 0 2 1 108.92 147.65 6.51 o 1 2 1 1383.07 842.53 76.29 o 2 2 1 1622.56 1824.69 35.02 o 3 2 1 12997.15 13027.25 181.81 o 4 2 1 12453.00 13913.85 155.00 o 5 2 1 8811.31 9525.53 97.94 o 6 2 1 2773.91 2940.00 23.74 o 7 2 1 7606.98 8249.67 131.47 o 8 2 1 426.57 433.06 13.24 o 9 2 1 7927.79 8274.10 40.86 o 10 2 1 2356.57 2357.78 53.60 o 11 2 1 3235.07 3174.97 55.62 o 12 2 1 121.10 108.82 24.86 o 13 2 1 71.45 75.72 32.50 o -13 3 1 1236.30 1290.18 54.65 o -12 3 1 101.98 93.33 21.40 o -11 3 1 25.27 16.71 16.52 o 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41.46 o -9 7 1 0.55 -7.83 39.63 o -8 7 1 279.68 285.22 41.83 o -7 7 1 2858.47 2967.47 81.26 o -6 7 1 4.28 -14.05 19.42 o -5 7 1 1909.58 1833.70 29.53 o -4 7 1 853.63 750.90 23.02 o -3 7 1 56.31 36.48 17.72 o -2 7 1 7788.40 8075.40 49.72 o -1 7 1 98.82 107.69 14.71 o 0 7 1 132.46 139.25 24.15 o 1 7 1 1530.69 1653.30 37.56 o 2 7 1 12181.76 12789.26 64.91 o 3 7 1 1005.81 1025.27 56.67 o 4 7 1 2307.48 2328.79 33.17 o 5 7 1 113.62 107.17 20.89 o 6 7 1 2170.13 2115.45 34.79 o 7 7 1 19.34 25.64 22.79 o 8 7 1 108.25 108.04 22.71 o 9 7 1 1068.10 990.50 49.73 o 10 7 1 1858.18 1834.03 61.38 o 11 7 1 242.55 285.16 45.16 o 12 7 1 1927.51 1885.39 62.62 o -11 8 1 16.49 31.32 43.61 o -10 8 1 82.61 58.87 43.39 o -9 8 1 311.73 271.98 46.36 o -8 8 1 2371.34 2196.58 64.40 o -7 8 1 4206.27 4117.73 76.58 o -6 8 1 6790.28 6785.98 63.92 o -5 8 1 2386.42 2382.94 35.02 o -4 8 1 2228.11 2344.27 69.37 o -3 8 1 31.08 37.57 20.69 o -2 8 1 212.13 219.02 21.94 o -1 8 1 392.02 484.74 19.84 o 0 8 1 2934.97 2964.69 41.56 o 1 8 1 4658.68 4825.55 60.82 o 2 8 1 3055.80 2988.82 42.62 o 3 8 1 1317.15 1402.02 31.50 o 4 8 1 2757.84 2759.59 38.95 o 5 8 1 670.77 682.81 27.52 o 6 8 1 3329.98 3385.58 84.16 o 7 8 1 242.39 266.55 25.20 o 8 8 1 511.60 470.33 48.39 o 9 8 1 0.78 4.40 40.10 o 10 8 1 29.44 35.41 44.14 o 11 8 1 62.19 85.56 47.81 o -11 9 1 151.70 158.94 47.13 o -10 9 1 124.87 162.31 51.07 o -9 9 1 45.06 65.32 48.31 o -8 9 1 195.39 153.97 45.29 o -7 9 1 1.89 -11.19 42.37 o -6 9 1 202.34 199.76 22.70 o -5 9 1 0.90 10.75 21.00 o -4 9 1 12.99 21.07 21.78 o -3 9 1 29.73 43.19 22.61 o -2 9 1 20.30 19.90 21.35 o -1 9 1 271.58 261.73 24.76 o 0 9 1 49.22 58.75 24.25 o 1 9 1 50.23 56.41 24.40 o 2 9 1 2.04 5.72 23.64 o 3 9 1 4.14 17.00 23.81 o 4 9 1 182.87 177.33 24.43 o 5 9 1 163.98 164.56 25.21 o 6 9 1 220.84 208.30 25.03 o 7 9 1 8.89 16.54 23.36 o 8 9 1 48.17 47.41 45.25 o 9 9 1 16.77 53.16 45.06 o 10 9 1 7.60 29.43 46.26 o -10 10 1 334.07 350.97 50.91 o -9 10 1 104.49 55.29 47.61 o -8 10 1 60.23 34.69 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