#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:18:59 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/79/2017944.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_2017944_Fobs loop_ _publ_author_name 'Simmons, Trevor R.' 'Pickett, Christopher J.' 'Wright, Joseph A.' _publ_section_title ; The mixed diol--dithiol 2,2-bis(sulfanylmethyl)propane-1,3-diol: characterization of key intermediates on a new synthetic pathway ; _journal_coeditor_code SK3390 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o1 _journal_page_last o5 _journal_volume 67 _journal_year 2011 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.617 _cell_angle_gamma 90.000 _cell_length_a 6.1635 _cell_length_b 19.6495 _cell_length_c 6.3889 _exptl_crystal_F_000 360.00 _reflns_d_resolution_high 0.7699 _cod_data_source_file sk3390VIsup2.hkl _cod_data_source_block VI #BEGIN Tags that were not found in dictionaries: _shelx_title ' 09jaw009 in C c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 144.82 _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+1/2' 'x+1/2, y+1/2, 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 -3 1 -7 24.54 33.30 8.76 o -1 1 -7 17.46 15.59 6.77 o 1 1 -7 57.93 59.27 5.65 o 3 1 -7 6.04 11.02 7.87 o -2 2 -7 228.83 228.04 10.19 o 0 2 -7 387.01 395.83 11.50 o 2 2 -7 116.72 136.52 10.10 o 4 2 -7 94.43 107.71 10.38 o -3 3 -7 318.35 324.80 17.42 o -1 3 -7 216.60 201.65 10.81 o 1 3 -7 50.13 53.22 5.53 o 3 3 -7 36.32 41.21 6.37 o -2 4 -7 296.81 306.26 9.23 o 0 4 -7 459.66 462.60 14.40 o 2 4 -7 244.27 243.35 8.32 o 4 4 -7 149.89 139.53 7.54 o -3 5 -7 61.23 52.93 11.87 o -1 5 -7 44.11 38.39 6.00 o 1 5 -7 43.41 44.75 10.33 o 3 5 -7 125.40 122.01 7.57 o -2 6 -7 212.02 212.04 8.17 o 0 6 -7 31.91 28.85 5.98 o 2 6 -7 1.84 4.42 5.02 o 4 6 -7 34.13 46.64 6.69 o -1 7 -7 172.65 176.86 7.61 o 1 7 -7 85.68 97.19 11.55 o 3 7 -7 27.50 38.16 6.76 o -2 8 -7 35.68 37.39 7.69 o 0 8 -7 66.65 68.92 8.01 o 2 8 -7 51.93 64.84 5.88 o 4 8 -7 29.04 26.78 7.06 o -1 9 -7 252.91 259.10 8.66 o 1 9 -7 126.95 130.72 8.17 o 3 9 -7 76.39 85.27 7.48 o -2 10 -7 156.73 147.72 12.80 o 0 10 -7 68.19 68.66 7.68 o 2 10 -7 29.08 24.47 5.58 o -1 11 -7 172.85 195.81 10.26 o 1 11 -7 68.51 73.66 7.47 o 3 11 -7 45.62 54.29 7.30 o 0 12 -7 153.15 136.85 8.89 o 2 12 -7 9.80 7.29 5.41 o 1 13 -7 69.25 69.71 10.92 o -4 0 -6 907.20 941.49 24.66 o -2 0 -6 377.78 387.02 15.95 o 0 0 -6 67.41 52.37 9.16 o 2 0 -6 345.75 330.62 9.03 o 4 0 -6 564.53 593.97 11.74 o -3 1 -6 358.91 356.74 11.40 o -1 1 -6 685.41 736.25 13.25 o 1 1 -6 597.65 647.85 12.71 o 3 1 -6 289.61 256.43 6.46 o 5 1 -6 19.07 21.66 7.17 o -4 2 -6 41.27 51.79 6.90 o -2 2 -6 14.87 18.17 5.79 o 0 2 -6 86.91 81.91 8.06 o 2 2 -6 163.45 174.62 6.90 o 4 2 -6 50.79 51.54 5.59 o -3 3 -6 117.11 126.68 7.36 o -1 3 -6 12.53 11.06 5.16 o 1 3 -6 228.24 249.61 6.47 o 3 3 -6 2.05 1.45 5.05 o 5 3 -6 1.88 0.52 5.86 o -4 4 -6 221.33 228.21 8.70 o -2 4 -6 183.18 196.62 8.61 o 0 4 -6 255.21 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538.29 21.03 o 2 10 -5 86.78 90.83 4.32 o 4 10 -5 81.11 72.46 5.22 o 6 10 -5 8.54 13.71 6.43 o -3 11 -5 123.49 132.28 6.63 o -1 11 -5 131.58 133.84 6.12 o 1 11 -5 240.86 258.71 6.30 o 3 11 -5 179.71 158.84 5.68 o 5 11 -5 10.11 3.62 5.87 o -4 12 -5 64.18 67.18 9.39 o -2 12 -5 206.58 209.02 7.01 o 0 12 -5 212.28 180.05 12.11 o 2 12 -5 183.98 158.28 6.44 o 4 12 -5 18.24 14.99 4.70 o -3 13 -5 128.49 146.15 9.59 o -1 13 -5 226.13 250.65 9.22 o 1 13 -5 958.40 995.70 18.12 o 3 13 -5 142.83 123.69 5.66 o 5 13 -5 23.16 12.84 5.35 o -2 14 -5 108.15 99.71 8.46 o 0 14 -5 113.59 99.89 7.25 o 2 14 -5 78.84 73.27 5.93 o 4 14 -5 175.94 185.56 17.74 o -3 15 -5 346.21 369.27 12.53 o -1 15 -5 396.53 389.93 23.51 o 1 15 -5 215.28 222.93 7.03 o 3 15 -5 83.86 64.72 6.02 o -2 16 -5 26.31 23.13 7.56 o 0 16 -5 112.08 105.39 7.78 o 2 16 -5 575.47 664.59 21.35 o 4 16 -5 94.43 63.24 12.62 o -1 17 -5 47.58 38.87 7.43 o 1 17 -5 76.00 65.51 8.89 o 3 17 -5 1.79 5.54 7.50 o -2 18 -5 77.50 76.15 11.60 o 0 18 -5 12.65 5.65 7.24 o 2 18 -5 13.11 5.68 7.29 o -1 19 -5 89.50 73.01 20.03 o 1 19 -5 3.16 6.59 8.21 o 0 20 -5 17.28 11.63 7.66 o -6 0 -4 507.14 474.02 20.03 o -4 0 -4 557.15 510.06 11.39 o -2 0 -4 117.64 124.55 6.83 o 0 0 -4 2482.43 2443.31 39.44 o 2 0 -4 2078.95 2105.05 21.22 o 4 0 -4 688.09 692.08 14.72 o 6 0 -4 350.47 337.36 10.17 o -5 1 -4 768.32 748.90 11.92 o -3 1 -4 1550.72 1574.79 11.81 o -1 1 -4 1485.02 1488.67 15.53 o 1 1 -4 2061.92 2144.95 9.86 o 3 1 -4 55.90 62.72 3.87 o 5 1 -4 88.99 91.85 4.82 o 7 1 -4 91.78 99.31 6.03 o -6 2 -4 120.49 117.27 7.72 o -4 2 -4 58.40 60.90 5.93 o -2 2 -4 269.26 264.09 6.58 o 0 2 -4 586.81 605.29 6.02 o 2 2 -4 928.22 981.44 10.95 o 4 2 -4 492.53 491.32 6.91 o 6 2 -4 115.23 118.30 5.50 o -5 3 -4 196.11 188.15 7.93 o -3 3 -4 47.97 61.03 5.88 o -1 3 -4 470.91 480.57 7.42 o 1 3 -4 550.34 582.54 6.50 o 3 3 -4 411.95 383.82 5.74 o 5 3 -4 108.44 102.40 4.67 o 7 3 -4 2.39 8.56 6.44 o -6 4 -4 43.65 42.62 7.06 o -4 4 -4 41.55 43.48 5.63 o -2 4 -4 566.15 623.41 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