#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/97/2229717.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_2229717_Fobs loop_ _publ_author_name 'Abe, Daisuke' 'Sasanuma, Yuji' 'Sato, Hiroyasu' _publ_section_title ; Ethane-1,2-diyl bis(benzenedithioate) ; _journal_coeditor_code IS2686 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o961 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 122.377 _cell_angle_gamma 90.000 _cell_length_a 11.5431 _cell_length_b 8.7407 _cell_length_c 8.9372 _exptl_crystal_F_000 348.00 _reflns_d_resolution_high 0.8302 _[local]_cod_data_source_file is2686Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sc0560' _shelx_refln_list_code 4 _shelx_f_calc_maximum 190.64 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 793.69 782.14 12.42 o 2 0 0 2357.92 2384.55 49.54 o 3 0 0 9753.38 9179.41 318.83 o 4 0 0 5860.68 5988.45 193.81 o 5 0 0 866.19 1056.82 21.01 o 6 0 0 178.28 193.43 5.54 o 7 0 0 760.20 716.09 25.75 o 8 0 0 393.21 444.98 17.95 o 9 0 0 985.91 880.11 34.88 o 10 0 0 17.08 15.99 2.90 o 11 0 0 127.71 131.17 6.99 o 1 1 0 1847.07 1911.96 20.83 o 2 1 0 1320.22 1298.95 18.91 o 3 1 0 52.85 65.03 1.44 o 4 1 0 794.96 855.70 17.92 o 5 1 0 1313.15 1358.87 22.91 o 6 1 0 798.77 841.08 13.71 o 7 1 0 1007.57 999.64 25.15 o 8 1 0 606.14 581.82 15.29 o 9 1 0 506.32 515.99 16.06 o 10 1 0 230.47 240.68 7.94 o 11 1 0 196.88 204.15 5.28 o 0 2 0 265.56 290.12 4.26 o 1 2 0 2119.97 2190.37 28.00 o 2 2 0 2937.90 2894.21 42.49 o 3 2 0 137.73 146.01 2.14 o 4 2 0 18.44 24.09 0.90 o 5 2 0 764.03 753.09 12.63 o 6 2 0 763.81 823.32 13.64 o 7 2 0 373.98 378.16 10.96 o 8 2 0 90.60 89.43 4.06 o 9 2 0 11.68 11.21 1.68 o 10 2 0 83.17 85.51 3.49 o 11 2 0 107.98 120.17 5.43 o 1 3 0 895.18 923.60 10.13 o 2 3 0 1830.03 1922.53 25.27 o 3 3 0 3712.44 3644.14 63.50 o 4 3 0 76.58 85.54 1.80 o 5 3 0 248.05 252.95 4.71 o 6 3 0 3078.53 2969.38 71.13 o 7 3 0 1804.47 1746.87 50.48 o 8 3 0 157.89 156.80 8.76 o 9 3 0 101.18 96.25 5.79 o 10 3 0 1666.21 1647.83 54.69 o 11 3 0 503.95 517.99 13.76 o 0 4 0 1785.15 1775.37 33.37 o 1 4 0 3271.63 3351.52 54.48 o 2 4 0 2151.23 2236.93 33.10 o 3 4 0 12.55 9.70 1.49 o 4 4 0 977.07 952.03 14.96 o 5 4 0 1581.84 1556.54 32.69 o 6 4 0 109.93 102.83 5.29 o 7 4 0 8.33 8.87 2.08 o 8 4 0 124.01 128.76 7.48 o 9 4 0 68.19 74.77 4.63 o 10 4 0 35.68 45.87 6.85 o 1 5 0 1858.10 1814.63 30.38 o 2 5 0 0.11 1.71 0.45 o 3 5 0 501.25 454.79 7.04 o 4 5 0 1420.08 1357.09 38.11 o 5 5 0 697.81 643.41 18.66 o 6 5 0 0.00 0.80 1.43 o 7 5 0 190.10 188.57 7.64 o 8 5 0 1056.81 1025.47 32.53 o 9 5 0 197.74 197.83 7.69 o 10 5 0 161.59 162.04 5.26 o 0 6 0 917.97 881.62 23.46 o 1 6 0 488.55 457.25 9.75 o 2 6 0 95.71 102.63 3.95 o 3 6 0 632.96 621.14 18.40 o 4 6 0 636.02 572.17 17.66 o 5 6 0 29.77 38.00 3.67 o 6 6 0 45.52 41.79 3.74 o 7 6 0 249.71 241.47 8.75 o 8 6 0 27.61 24.91 2.47 o 9 6 0 160.00 168.00 5.94 o 1 7 0 94.54 99.87 6.11 o 2 7 0 1.87 2.24 1.29 o 3 7 0 950.42 925.74 29.11 o 4 7 0 67.84 83.07 5.37 o 5 7 0 59.11 66.18 4.89 o 6 7 0 1325.39 1209.80 43.95 o 7 7 0 289.66 281.77 9.74 o 8 7 0 122.78 131.28 5.33 o 0 8 0 33.71 40.35 7.20 o 1 8 0 399.24 428.70 13.76 o 2 8 0 451.61 483.26 18.90 o 3 8 0 2.97 5.78 2.15 o 4 8 0 10.84 11.11 2.43 o 5 8 0 515.58 494.97 17.30 o 6 8 0 100.90 103.42 5.05 o 7 8 0 273.28 284.34 13.27 o 1 9 0 110.33 107.17 6.52 o 2 9 0 186.37 183.09 10.11 o 3 9 0 22.98 19.76 3.06 o 4 9 0 8.57 6.86 2.29 o 5 9 0 27.93 17.56 3.23 o 6 9 0 117.71 125.80 5.51 o 0 10 0 946.82 954.54 49.54 o 1 10 0 29.72 16.31 2.39 o 2 10 0 0.71 1.64 1.41 o 3 10 0 479.32 481.40 22.17 o -12 1 1 155.97 162.11 4.48 o -11 1 1 37.63 37.58 2.79 o -10 1 1 267.00 251.25 8.22 o -9 1 1 51.72 55.75 3.50 o -8 1 1 699.12 738.59 18.91 o -7 1 1 268.00 252.24 5.30 o -6 1 1 4.95 5.56 0.61 o -5 1 1 1435.88 1424.17 22.42 o -4 1 1 268.59 297.64 4.14 o -3 1 1 2101.87 2213.01 31.74 o -2 1 1 496.96 524.75 7.87 o -1 1 1 18.66 20.98 0.61 o 0 1 1 1776.03 1734.65 20.38 o 1 1 1 14.94 21.94 0.66 o 2 1 1 4766.45 4544.38 88.49 o 3 1 1 37.84 46.80 1.38 o 4 1 1 979.95 961.86 15.67 o 5 1 1 1005.08 1084.43 19.79 o 6 1 1 505.25 486.29 10.61 o 7 1 1 197.78 193.25 6.29 o 8 1 1 90.50 80.04 3.72 o 9 1 1 259.34 264.62 7.71 o 10 1 1 31.53 30.77 2.62 o -12 2 1 118.35 116.30 4.34 o -11 2 1 415.44 429.94 25.51 o -10 2 1 78.63 74.59 3.92 o -9 2 1 413.04 411.44 12.73 o -8 2 1 255.51 265.62 8.01 o -7 2 1 2.20 2.40 1.06 o -6 2 1 163.56 158.29 3.33 o -5 2 1 0.92 3.48 0.53 o -4 2 1 452.92 451.35 6.57 o -3 2 1 159.91 186.07 2.24 o -2 2 1 1320.93 1357.60 15.70 o -1 2 1 1083.88 1154.60 13.03 o 0 2 1 1708.72 1716.43 21.47 o 1 2 1 321.59 336.37 3.23 o 2 2 1 96.15 95.14 1.57 o 3 2 1 899.10 923.22 14.89 o 4 2 1 131.03 144.65 3.78 o 5 2 1 338.84 331.98 6.43 o 6 2 1 260.47 271.40 6.84 o 7 2 1 340.53 366.57 11.87 o 8 2 1 321.60 312.17 11.95 o 9 2 1 4.26 4.69 1.40 o 10 2 1 221.12 231.58 6.65 o -11 3 1 395.12 382.46 10.65 o -10 3 1 87.99 92.94 4.91 o -9 3 1 119.06 120.16 5.45 o -8 3 1 34.73 41.74 3.48 o -7 3 1 286.93 290.13 8.50 o -6 3 1 893.73 920.41 16.68 o -5 3 1 369.70 404.24 6.77 o -4 3 1 102.48 118.03 2.74 o -3 3 1 1367.94 1357.14 17.43 o -2 3 1 7.18 10.12 0.50 o -1 3 1 547.26 575.78 6.27 o 0 3 1 1397.01 1431.35 17.55 o 1 3 1 7.46 11.37 0.54 o 2 3 1 2596.19 2786.50 43.44 o 3 3 1 113.28 112.27 2.15 o 4 3 1 312.94 312.82 5.77 o 5 3 1 24.51 29.95 2.05 o 6 3 1 1035.65 1021.09 34.89 o 7 3 1 230.56 231.62 8.05 o 8 3 1 624.83 619.00 21.71 o 9 3 1 307.62 304.54 10.85 o 10 3 1 662.92 645.34 20.87 o -11 4 1 507.66 510.90 14.43 o -10 4 1 0.90 0.98 1.29 o -9 4 1 22.03 22.96 2.68 o -8 4 1 1855.40 1921.59 105.43 o -7 4 1 310.33 294.83 9.16 o -6 4 1 438.71 417.11 10.49 o -5 4 1 143.81 158.94 3.41 o -4 4 1 994.67 968.66 15.16 o -3 4 1 2.34 2.20 0.43 o -2 4 1 428.12 392.77 5.01 o -1 4 1 323.44 343.52 4.40 o 0 4 1 13.25 21.33 0.91 o 1 4 1 1068.84 1029.56 13.41 o 2 4 1 744.79 736.46 9.52 o 3 4 1 372.81 359.24 6.85 o 4 4 1 139.56 123.51 3.69 o 5 4 1 3192.53 2954.26 93.77 o 6 4 1 16.73 12.64 2.19 o 7 4 1 48.37 43.29 3.82 o 8 4 1 671.80 638.36 22.08 o 9 4 1 145.60 150.43 5.95 o 10 4 1 22.92 16.12 2.64 o -10 5 1 53.91 50.77 5.27 o -9 5 1 23.41 23.56 2.53 o -8 5 1 114.16 117.23 6.62 o -7 5 1 553.04 510.17 18.31 o -6 5 1 81.71 71.94 3.84 o -5 5 1 134.25 141.48 5.24 o -4 5 1 266.69 274.78 5.05 o -3 5 1 718.71 698.02 9.86 o -2 5 1 568.44 583.10 8.17 o -1 5 1 196.07 213.26 3.21 o 0 5 1 292.69 253.35 4.73 o 1 5 1 310.99 302.20 5.35 o 2 5 1 124.20 136.04 3.12 o 3 5 1 9.00 9.09 1.66 o 4 5 1 145.24 144.42 5.85 o 5 5 1 0.95 2.21 1.47 o 6 5 1 80.56 68.12 4.38 o 7 5 1 10.19 9.80 2.04 o 8 5 1 118.31 114.52 6.35 o 9 5 1 79.66 79.73 3.53 o -10 6 1 242.48 236.01 7.76 o -9 6 1 114.32 130.31 5.38 o -8 6 1 67.08 71.78 4.31 o -7 6 1 80.22 70.89 4.67 o -6 6 1 243.84 231.90 9.29 o -5 6 1 33.80 31.87 3.01 o -4 6 1 829.34 780.75 20.47 o -3 6 1 43.87 45.46 2.44 o -2 6 1 626.90 604.48 12.86 o -1 6 1 2219.82 2109.57 55.89 o 0 6 1 951.19 903.68 21.56 o 1 6 1 64.05 57.35 2.72 o 2 6 1 28.66 35.19 3.67 o 3 6 1 762.76 766.19 22.97 o 4 6 1 597.29 545.33 18.84 o 5 6 1 4.69 8.08 2.31 o 6 6 1 186.52 194.74 9.06 o 7 6 1 389.28 383.87 12.51 o 8 6 1 5.91 4.92 1.35 o -9 7 1 382.77 374.82 10.21 o -8 7 1 139.02 145.60 7.13 o -7 7 1 65.07 50.96 5.56 o -6 7 1 271.95 235.75 9.89 o -5 7 1 2130.86 1866.65 67.38 o -4 7 1 54.71 48.38 6.87 o -3 7 1 594.93 625.55 18.73 o -2 7 1 1664.62 1592.94 48.71 o -1 7 1 3723.19 3499.52 122.36 o 0 7 1 268.88 283.59 9.91 o 1 7 1 340.71 341.32 10.92 o 2 7 1 1245.52 1204.33 37.34 o 3 7 1 413.48 341.89 12.46 o 4 7 1 309.08 311.02 12.57 o 5 7 1 61.91 55.24 4.67 o 6 7 1 142.48 126.59 6.10 o 7 7 1 183.19 198.22 8.28 o 8 7 1 550.77 551.05 19.67 o -8 8 1 513.35 520.55 17.43 o -7 8 1 168.84 169.50 8.54 o -6 8 1 201.07 192.92 13.09 o -5 8 1 44.06 34.61 4.56 o -4 8 1 191.37 197.56 10.75 o -3 8 1 208.45 221.88 10.83 o -2 8 1 398.32 392.75 13.71 o -1 8 1 41.46 34.78 4.28 o 0 8 1 247.53 252.37 9.25 o 1 8 1 625.80 625.84 21.06 o 2 8 1 20.63 23.52 3.04 o 3 8 1 379.05 349.31 14.43 o 4 8 1 234.28 240.34 9.98 o 5 8 1 637.00 644.12 20.40 o 6 8 1 537.22 516.64 17.90 o -6 9 1 381.35 371.56 24.08 o -5 9 1 257.09 257.61 11.36 o -4 9 1 587.38 606.61 24.72 o -3 9 1 1674.33 1744.65 74.66 o -2 9 1 11.67 17.09 2.57 o -1 9 1 9.19 7.78 2.32 o 0 9 1 738.34 768.49 31.98 o 1 9 1 556.67 565.31 20.13 o 2 9 1 314.76 315.80 13.59 o 3 9 1 3.69 0.65 1.30 o 4 9 1 462.46 443.38 12.98 o 5 9 1 26.43 11.17 7.50 o -4 10 1 210.02 249.46 18.51 o -3 10 1 43.04 40.88 6.43 o -2 10 1 371.10 381.95 15.67 o -1 10 1 1.63 0.39 0.81 o 0 10 1 32.60 29.36 3.19 o 1 10 1 994.94 1113.43 40.38 o 2 10 1 177.57 177.31 11.46 o -12 0 2 180.07 166.91 7.01 o -11 0 2 190.54 201.89 9.13 o -10 0 2 1449.18 1413.21 57.44 o -9 0 2 67.24 67.53 4.66 o -8 0 2 152.19 161.78 6.30 o -7 0 2 1875.71 1930.77 47.42 o -6 0 2 7459.43 7144.48 253.37 o -5 0 2 190.39 241.12 6.48 o -4 0 2 3171.17 3183.41 80.39 o -3 0 2 36343.69 21342.34 1181.70 o -2 0 2 4077.78 3691.45 88.67 o -1 0 2 5140.01 4933.06 130.77 o 0 0 2 349.06 357.76 7.47 o 1 0 2 2318.85 2291.89 46.90 o 2 0 2 850.90 995.83 19.52 o 3 0 2 2169.23 2124.48 58.57 o 4 0 2 167.74 218.41 6.81 o 5 0 2 157.02 209.03 8.57 o 6 0 2 2010.02 1862.44 66.77 o 7 0 2 722.54 707.49 26.52 o 8 0 2 156.58 150.57 7.28 o 9 0 2 490.29 494.84 21.88 o 10 0 2 2236.77 2243.81 151.13 o -12 1 2 315.01 304.03 7.58 o -11 1 2 165.30 166.66 6.01 o -10 1 2 220.32 217.42 7.00 o -9 1 2 28.99 33.14 2.71 o -8 1 2 76.61 80.44 3.01 o 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1239.01 38.40 o 6 2 2 135.68 129.99 5.44 o 7 2 2 932.78 924.66 28.45 o 8 2 2 1032.33 1038.34 31.46 o 9 2 2 607.68 642.98 18.02 o -12 3 2 49.91 59.25 2.93 o -11 3 2 7.42 11.34 1.71 o -10 3 2 333.31 330.06 10.47 o -9 3 2 1298.27 1258.75 35.31 o -8 3 2 4.30 8.57 2.86 o -7 3 2 1111.55 1079.28 39.48 o -6 3 2 511.50 513.87 9.14 o -5 3 2 327.74 358.02 6.47 o -4 3 2 2053.34 1957.06 30.42 o -3 3 2 1026.49 995.07 12.67 o -2 3 2 128.27 153.23 1.86 o -1 3 2 1945.24 1965.37 26.89 o 0 3 2 5330.57 5049.94 101.38 o 1 3 2 10.56 7.50 0.49 o 2 3 2 137.51 153.41 2.94 o 3 3 2 2609.76 2533.28 48.60 o 4 3 2 2201.74 2107.53 45.64 o 5 3 2 8.37 11.69 2.00 o 6 3 2 76.44 79.39 8.08 o 7 3 2 1096.41 1064.37 31.27 o 8 3 2 179.12 178.61 6.43 o 9 3 2 293.10 287.48 13.18 o -12 4 2 160.53 165.43 5.22 o -11 4 2 76.32 73.45 3.27 o -10 4 2 188.35 179.80 6.39 o -9 4 2 97.61 89.85 5.02 o -8 4 2 1105.01 1070.13 30.39 o -7 4 2 1382.36 1344.26 43.44 o -6 4 2 97.99 78.04 3.24 o -5 4 2 562.20 556.79 9.76 o -4 4 2 1208.57 1259.14 20.99 o -3 4 2 423.76 408.69 5.20 o -2 4 2 729.37 736.81 9.52 o -1 4 2 1117.86 1252.38 19.32 o 0 4 2 140.59 200.86 3.62 o 1 4 2 19.42 35.20 1.14 o 2 4 2 160.13 194.41 3.52 o 3 4 2 1.28 2.07 0.75 o 4 4 2 77.05 70.13 9.51 o 5 4 2 1662.40 1676.91 50.63 o 6 4 2 156.54 158.83 7.25 o 7 4 2 83.74 88.19 5.27 o 8 4 2 940.63 907.22 27.92 o 9 4 2 540.55 543.55 13.75 o -11 5 2 410.28 406.42 12.76 o -10 5 2 132.70 130.09 5.91 o -9 5 2 104.34 105.52 4.74 o -8 5 2 1.78 1.42 1.35 o -7 5 2 189.10 202.04 7.48 o -6 5 2 610.88 568.36 16.10 o -5 5 2 1007.18 977.26 21.87 o -4 5 2 0.89 1.45 0.52 o -3 5 2 43.40 45.56 1.59 o -2 5 2 4533.08 4404.29 95.98 o -1 5 2 2025.99 2000.02 36.17 o 0 5 2 121.72 112.72 2.38 o 1 5 2 2005.90 1973.67 44.78 o 2 5 2 2209.66 1996.16 54.24 o 3 5 2 145.19 138.35 6.60 o 4 5 2 82.94 82.58 8.42 o 5 5 2 729.93 699.93 21.23 o 6 5 2 589.06 545.83 18.13 o 7 5 2 427.66 407.21 13.52 o 8 5 2 11.82 7.13 1.44 o -10 6 2 355.65 358.10 9.63 o -9 6 2 523.54 518.86 15.68 o -8 6 2 21.32 26.22 2.87 o 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