#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:13:18 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180984 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/64/2206484.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_2206484_Fobs loop_ _publ_author_name 'Awaleh, Mohamed Osman' 'Badia, Antonnella' 'Brisse, Fran\,cois' _publ_section_title ; 1,2-Bis(phenylsulfanyl)ethane ; _journal_coeditor_code LH6460 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2479 _journal_page_last o2481 _journal_volume 61 _journal_year 2005 _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 97.600 _cell_angle_gamma 90.000 _cell_length_a 5.8654 _cell_length_b 7.5638 _cell_length_c 14.0472 _exptl_crystal_F_000 260.00 _reflns_d_resolution_high 0.8073 _cod_data_source_file lh6460Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' awal24 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 106.27 _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 1.65 5.38 1.41 o 2 0 0 78.74 86.45 1.70 o 3 0 0 983.34 966.23 16.86 o 4 0 0 202.57 182.80 4.69 o 1 1 0 1331.63 1440.28 11.47 o 2 1 0 1641.05 1586.91 7.00 o 3 1 0 1.16 1.14 0.20 o 4 1 0 4.54 4.21 0.62 o 0 2 0 11292.49 9854.73 32.79 o 1 2 0 833.12 821.21 9.21 o 2 2 0 236.14 253.42 2.34 o 3 2 0 290.65 280.81 4.88 o 4 2 0 21.53 18.97 0.78 o 5 2 0 98.66 108.53 2.94 o 6 2 0 2.86 3.48 0.65 o 1 3 0 2034.87 2084.04 23.94 o 2 3 0 2639.50 2707.59 17.35 o 3 3 0 152.55 152.11 2.79 o 4 3 0 47.90 48.33 1.36 o 5 3 0 82.72 84.84 2.68 o 6 3 0 3.95 4.02 0.48 o 0 4 0 57.53 39.54 1.23 o 1 4 0 793.12 874.62 15.91 o 2 4 0 2.87 2.76 0.36 o 3 4 0 47.07 53.71 2.42 o 4 4 0 34.90 36.75 1.08 o 5 4 0 1.86 1.56 0.37 o 6 4 0 3.79 2.58 0.37 o 1 5 0 174.82 159.61 2.39 o 2 5 0 276.52 274.09 3.41 o 3 5 0 481.61 453.26 3.90 o 4 5 0 22.51 20.83 0.79 o 5 5 0 56.54 57.15 1.31 o 6 5 0 0.05 -0.05 0.21 o 0 6 0 265.66 240.10 3.34 o 1 6 0 58.89 63.67 1.56 o 2 6 0 95.59 99.73 2.50 o 3 6 0 148.05 127.55 2.27 o 4 6 0 16.65 15.21 0.61 o 5 6 0 47.74 56.27 1.14 o 1 7 0 4.72 3.31 0.50 o 2 7 0 1.65 1.21 0.39 o 3 7 0 154.17 141.59 3.78 o 4 7 0 21.83 18.58 0.62 o 0 8 0 79.01 86.11 2.48 o 1 8 0 5.90 6.18 0.58 o 2 8 0 42.08 42.73 1.11 o 3 8 0 28.13 27.39 1.06 o 1 9 0 7.90 8.30 0.51 o -4 1 1 1.08 2.58 0.36 o -3 1 1 1276.29 1191.82 17.11 o -2 1 1 840.85 812.03 9.56 o -1 1 1 4782.55 4636.13 25.68 o 0 1 1 1101.69 1107.89 11.16 o 1 1 1 5895.91 5639.73 23.94 o 2 1 1 14.41 15.70 0.57 o 3 1 1 141.15 123.98 2.68 o 4 1 1 731.37 689.79 7.97 o 5 1 1 482.34 477.28 5.85 o -5 2 1 95.44 97.31 1.90 o -4 2 1 506.35 493.30 6.56 o -3 2 1 437.41 470.54 8.47 o -2 2 1 85.94 76.47 1.52 o -1 2 1 3597.49 3538.87 33.47 o 0 2 1 2318.69 2236.53 15.01 o 1 2 1 1549.40 1718.07 28.49 o 2 2 1 1526.19 1578.58 18.18 o 3 2 1 5.00 3.27 0.30 o 4 2 1 227.76 229.66 6.60 o 5 2 1 50.45 48.66 1.33 o 6 2 1 0.12 0.37 0.47 o -6 3 1 5.48 5.36 0.53 o -5 3 1 0.02 0.10 0.31 o -4 3 1 16.17 15.14 0.63 o -3 3 1 1.13 1.30 0.28 o -2 3 1 416.56 438.25 6.22 o -1 3 1 12.71 14.09 0.40 o 0 3 1 56.04 53.94 1.42 o 1 3 1 630.13 681.70 9.94 o 2 3 1 159.86 186.84 2.03 o 3 3 1 48.95 43.74 1.73 o 4 3 1 333.27 328.87 5.79 o 5 3 1 34.79 30.92 1.00 o 6 3 1 6.88 6.88 0.61 o -6 4 1 21.90 22.16 0.82 o -5 4 1 19.92 18.72 0.91 o -4 4 1 194.21 194.39 2.92 o -3 4 1 137.60 136.79 7.38 o -2 4 1 0.51 0.35 0.22 o -1 4 1 885.41 868.72 13.20 o 0 4 1 115.31 136.50 2.04 o 1 4 1 34.82 45.13 0.99 o 2 4 1 2282.05 2324.02 33.01 o 3 4 1 22.02 22.88 1.02 o 4 4 1 272.91 275.86 7.76 o 5 4 1 84.66 86.73 2.74 o 6 4 1 31.86 31.06 0.88 o -6 5 1 8.27 6.62 0.42 o -5 5 1 71.77 70.88 1.47 o -4 5 1 1.03 1.09 0.29 o -3 5 1 87.31 82.46 2.20 o -2 5 1 632.28 588.02 5.73 o -1 5 1 30.74 31.61 0.98 o 0 5 1 196.08 170.54 2.09 o 1 5 1 72.92 64.83 1.56 o 2 5 1 35.13 34.57 1.15 o 3 5 1 54.62 51.49 1.06 o 4 5 1 0.26 0.37 0.26 o 5 5 1 4.04 4.06 0.38 o 6 5 1 72.94 68.86 1.43 o -5 6 1 0.52 0.64 0.27 o -4 6 1 2.41 1.67 0.30 o -3 6 1 4.32 2.84 0.35 o -2 6 1 16.18 12.14 0.74 o -1 6 1 18.88 18.06 0.95 o 0 6 1 33.10 33.63 0.98 o 1 6 1 2.86 2.33 0.46 o 2 6 1 606.12 640.73 8.67 o 3 6 1 6.02 5.21 0.41 o 4 6 1 46.05 42.88 0.96 o 5 6 1 3.59 3.80 0.34 o -4 7 1 4.27 4.39 0.34 o -3 7 1 5.59 7.01 0.51 o -2 7 1 56.52 51.91 1.44 o -1 7 1 1.65 1.20 0.37 o 0 7 1 199.07 192.01 7.35 o 1 7 1 106.36 108.33 2.95 o 2 7 1 7.11 8.03 0.59 o 3 7 1 146.24 142.05 1.66 o 4 7 1 106.52 113.60 3.96 o -3 8 1 23.21 20.05 0.92 o -2 8 1 22.52 23.16 0.90 o -1 8 1 6.21 5.62 0.54 o 0 8 1 17.72 16.36 0.81 o 1 8 1 66.89 74.94 1.60 o 2 8 1 7.01 6.56 0.57 o 3 8 1 3.91 4.44 0.48 o -2 9 1 0.13 -0.11 0.36 o -1 9 1 5.27 4.93 0.40 o 0 9 1 20.40 22.50 0.77 o 1 9 1 23.78 24.63 0.71 o -4 0 2 269.24 283.66 5.24 o -3 0 2 111.29 147.19 1.84 o -2 0 2 2926.87 2681.59 41.80 o -1 0 2 355.41 383.99 5.11 o 0 0 2 177.77 181.61 7.88 o 1 0 2 412.56 457.76 8.00 o 2 0 2 0.90 1.42 0.15 o 3 0 2 211.38 215.56 3.98 o 4 0 2 1603.47 1225.87 13.75 o 5 0 2 81.38 74.41 3.29 o -4 1 2 73.88 70.31 1.67 o -3 1 2 413.95 429.43 8.70 o -2 1 2 129.76 169.40 2.15 o -1 1 2 72.34 71.50 1.12 o 0 1 2 12.75 19.40 2.03 o 1 1 2 13.54 16.17 0.41 o 2 1 2 276.93 297.17 1.94 o 3 1 2 74.50 76.11 1.11 o 4 1 2 61.84 65.75 1.67 o 5 1 2 168.00 157.67 2.45 o -6 2 2 6.71 7.56 0.96 o -5 2 2 104.07 99.83 3.12 o -4 2 2 11.16 12.38 0.81 o -3 2 2 18.91 21.69 0.67 o -2 2 2 1211.97 1201.76 11.03 o -1 2 2 22.70 28.85 1.34 o 0 2 2 0.40 1.54 0.11 o 1 2 2 687.23 767.35 12.06 o 2 2 2 158.26 178.97 2.05 o 3 2 2 0.64 0.74 0.23 o 4 2 2 482.82 440.37 4.65 o 5 2 2 73.13 73.01 1.63 o 6 2 2 110.44 111.79 4.42 o -6 3 2 47.93 47.59 1.86 o -5 3 2 31.77 32.52 1.30 o -4 3 2 226.01 224.47 2.31 o -3 3 2 773.87 753.07 9.30 o -2 3 2 51.05 67.26 1.02 o -1 3 2 43.41 30.95 0.79 o 0 3 2 596.22 589.19 7.22 o 1 3 2 3.60 3.08 0.30 o 2 3 2 466.07 451.76 5.38 o 3 3 2 552.05 531.46 6.07 o 4 3 2 80.66 83.40 1.46 o 5 3 2 356.94 355.65 8.29 o 6 3 2 211.83 222.04 10.42 o -6 4 2 1.92 2.29 0.37 o -5 4 2 51.19 52.70 1.93 o -4 4 2 80.71 81.87 1.58 o -3 4 2 0.02 0.24 0.30 o -2 4 2 10.98 13.48 0.55 o -1 4 2 270.58 285.96 4.86 o 0 4 2 5.42 3.93 0.46 o 1 4 2 20.87 27.92 0.90 o 2 4 2 59.80 70.00 1.46 o 3 4 2 216.20 214.76 4.02 o 4 4 2 24.92 24.54 0.83 o 5 4 2 8.73 8.05 0.56 o 6 4 2 4.26 3.36 0.41 o -6 5 2 0.49 0.52 0.23 o -5 5 2 8.36 7.62 0.54 o -4 5 2 43.13 43.05 1.15 o -3 5 2 60.08 56.88 1.13 o -2 5 2 31.63 24.28 2.41 o -1 5 2 170.82 177.39 4.40 o 0 5 2 398.39 399.71 3.93 o 1 5 2 26.80 26.69 1.08 o 2 5 2 55.31 54.61 1.42 o 3 5 2 535.85 531.27 4.11 o 4 5 2 2.83 2.71 0.37 o 5 5 2 13.43 11.59 0.57 o -5 6 2 64.05 70.76 1.33 o -4 6 2 17.22 16.37 0.66 o -3 6 2 6.14 7.76 0.52 o -2 6 2 94.72 80.78 1.97 o -1 6 2 145.25 166.70 6.41 o 0 6 2 75.27 70.24 1.58 o 1 6 2 207.57 209.12 4.78 o 2 6 2 75.17 77.62 1.54 o 3 6 2 68.70 68.91 1.29 o 4 6 2 140.89 145.12 2.64 o 5 6 2 7.63 7.77 0.41 o -4 7 2 0.05 -0.04 0.24 o -3 7 2 9.53 8.20 0.50 o -2 7 2 12.22 10.21 0.66 o -1 7 2 0.10 -0.24 0.28 o 0 7 2 1.83 2.19 0.46 o 1 7 2 4.88 4.90 0.55 o 2 7 2 35.89 35.87 1.14 o 3 7 2 58.41 52.53 1.34 o 4 7 2 1.71 1.38 0.28 o -3 8 2 1.56 1.58 0.32 o -2 8 2 26.48 30.29 0.99 o -1 8 2 26.45 25.13 0.91 o 0 8 2 18.71 17.94 1.03 o 1 8 2 90.14 96.10 1.73 o 2 8 2 88.99 97.59 1.90 o 3 8 2 0.03 0.09 0.29 o -1 9 2 22.68 26.46 0.87 o 0 9 2 32.47 38.41 0.92 o 1 9 2 1.95 1.61 0.33 o -5 1 3 359.15 355.14 5.08 o -4 1 3 11.03 8.33 0.73 o -3 1 3 188.52 218.13 4.71 o -2 1 3 98.32 92.06 1.01 o -1 1 3 2860.27 2660.81 18.41 o 0 1 3 1224.62 1160.64 14.63 o 1 1 3 557.83 517.93 11.37 o 2 1 3 2152.13 2294.95 17.92 o 3 1 3 14.67 16.27 0.77 o 4 1 3 360.33 351.95 10.30 o 5 1 3 463.14 456.92 14.22 o 6 1 3 12.30 9.85 0.73 o -6 2 3 125.74 139.36 3.24 o -5 2 3 53.86 58.38 1.51 o -4 2 3 0.24 1.14 0.41 o -3 2 3 357.73 336.74 9.31 o -2 2 3 0.91 1.06 0.38 o -1 2 3 5.77 4.64 0.27 o 0 2 3 1278.86 1224.33 7.94 o 1 2 3 162.89 174.37 1.61 o 2 2 3 1045.00 1147.09 6.78 o 3 2 3 710.85 659.38 12.56 o 4 2 3 317.63 306.44 2.73 o 5 2 3 49.24 40.17 1.23 o 6 2 3 168.22 173.86 11.01 o -6 3 3 7.18 7.77 0.68 o -5 3 3 36.82 33.73 1.03 o -4 3 3 53.25 47.21 1.20 o -3 3 3 25.02 26.30 0.83 o -2 3 3 11.55 11.00 0.46 o -1 3 3 460.79 500.02 10.81 o 0 3 3 8.10 8.59 0.31 o 1 3 3 89.45 124.51 4.83 o 2 3 3 82.34 103.72 2.66 o 3 3 3 1.21 1.33 0.33 o 4 3 3 45.64 49.71 1.57 o 5 3 3 4.78 4.11 0.45 o 6 3 3 2.48 2.42 0.41 o -6 4 3 60.36 60.65 1.76 o -5 4 3 4.99 5.90 0.52 o -4 4 3 10.65 8.66 0.61 o -3 4 3 432.31 377.40 3.66 o -2 4 3 7.22 5.67 0.43 o -1 4 3 18.18 24.51 0.78 o 0 4 3 1121.87 1142.83 16.37 o 1 4 3 323.27 350.76 8.80 o 2 4 3 174.33 175.37 2.44 o 3 4 3 190.28 189.35 2.58 o 4 4 3 219.90 216.22 2.38 o 5 4 3 35.94 35.43 0.99 o 6 4 3 95.68 96.78 2.86 o -6 5 3 5.94 5.81 0.41 o -5 5 3 27.27 29.94 0.89 o -4 5 3 118.08 113.80 2.97 o -3 5 3 0.16 0.43 0.33 o -2 5 3 61.55 46.53 1.81 o -1 5 3 49.66 39.37 1.34 o 0 5 3 10.62 10.73 0.94 o 1 5 3 216.14 230.42 3.62 o 2 5 3 139.85 137.56 2.20 o 3 5 3 6.74 7.05 0.53 o 4 5 3 219.67 218.75 2.31 o 5 5 3 40.11 38.33 0.93 o -5 6 3 14.34 12.61 0.53 o -4 6 3 0.92 1.00 0.30 o -3 6 3 46.92 44.65 1.01 o -2 6 3 2.37 1.76 0.42 o -1 6 3 71.81 67.95 1.99 o 0 6 3 104.56 108.76 2.91 o 1 6 3 59.14 66.22 1.68 o 2 6 3 5.45 5.46 0.53 o 3 6 3 19.64 17.45 0.70 o 4 6 3 21.39 21.51 0.72 o 5 6 3 3.52 3.28 0.32 o -4 7 3 17.68 18.50 0.60 o -3 7 3 2.23 1.97 0.34 o -2 7 3 44.73 42.38 1.63 o -1 7 3 169.31 173.25 2.75 o 0 7 3 4.56 4.71 0.56 o 1 7 3 14.53 13.88 0.87 o 2 7 3 112.34 119.22 2.04 o 3 7 3 23.47 22.54 0.89 o 4 7 3 43.91 47.19 1.23 o -3 8 3 11.77 13.97 0.74 o -2 8 3 17.78 15.62 0.79 o -1 8 3 42.57 40.64 1.09 o 0 8 3 4.21 3.94 0.46 o 1 8 3 14.13 14.53 0.70 o 2 8 3 3.82 3.49 0.47 o 3 8 3 30.61 29.58 1.77 o -1 9 3 19.46 17.45 1.46 o 0 9 3 0.30 0.12 0.23 o 1 9 3 9.17 7.74 0.64 o -5 0 4 317.44 361.85 7.99 o -4 0 4 489.25 514.06 8.49 o -3 0 4 2.02 2.48 0.43 o -2 0 4 87.10 92.53 1.79 o -1 0 4 2099.47 2289.07 11.99 o 0 0 4 113.54 105.07 1.12 o 1 0 4 52.91 67.04 2.30 o 2 0 4 2165.94 2422.65 15.84 o 3 0 4 1371.35 1626.18 11.16 o 4 0 4 214.79 201.89 5.73 o 5 0 4 50.81 44.48 1.82 o 6 0 4 122.76 117.99 3.64 o -5 1 4 69.50 69.47 1.70 o -4 1 4 0.35 1.21 0.52 o -3 1 4 229.59 248.84 6.21 o -2 1 4 61.21 61.42 2.36 o -1 1 4 0.08 0.32 0.11 o 0 1 4 160.29 162.03 1.56 o 1 1 4 1058.81 1077.35 14.16 o 2 1 4 0.16 1.45 0.94 o 3 1 4 36.40 41.95 1.29 o 4 1 4 138.43 127.76 2.72 o 5 1 4 13.44 12.77 0.80 o 6 1 4 11.92 10.93 0.69 o -6 2 4 48.91 59.22 2.07 o -5 2 4 209.96 209.17 5.26 o -4 2 4 132.14 126.06 2.55 o -3 2 4 2.50 6.52 0.49 o -2 2 4 6.32 4.29 0.35 o -1 2 4 395.18 407.45 3.76 o 0 2 4 22.17 20.60 0.35 o 1 2 4 207.68 250.94 4.39 o 2 2 4 433.20 423.06 6.80 o 3 2 4 278.94 306.17 5.93 o 4 2 4 138.47 134.06 2.57 o 5 2 4 11.39 9.61 0.69 o 6 2 4 56.45 53.08 1.19 o -6 3 4 136.87 147.15 2.49 o -5 3 4 245.19 234.20 4.22 o -4 3 4 0.20 0.28 0.29 o -3 3 4 624.41 545.57 8.68 o -2 3 4 89.21 67.96 1.66 o -1 3 4 12.04 11.43 0.71 o 0 3 4 213.36 218.23 1.73 o 1 3 4 1947.29 2149.60 25.36 o 2 3 4 0.54 0.27 0.20 o 3 3 4 96.95 91.69 1.96 o 4 3 4 384.38 386.32 5.33 o 5 3 4 16.48 16.06 0.73 o 6 3 4 79.42 82.72 1.39 o -6 4 4 6.59 6.23 0.51 o -5 4 4 20.22 17.73 0.75 o -4 4 4 34.12 27.01 0.94 o -3 4 4 53.63 44.89 1.30 o -2 4 4 54.00 51.89 1.14 o -1 4 4 123.33 122.24 1.54 o 0 4 4 57.96 59.50 1.85 o 1 4 4 168.25 197.61 8.71 o 2 4 4 49.65 54.33 1.30 o 3 4 4 34.21 33.87 0.97 o 4 4 4 12.38 10.40 0.63 o 5 4 4 13.61 12.61 0.60 o 6 4 4 2.88 3.31 0.47 o -6 5 4 46.47 44.02 1.26 o -5 5 4 52.84 57.11 1.19 o -4 5 4 18.85 16.62 0.77 o -3 5 4 208.14 204.11 2.55 o -2 5 4 0.58 0.62 0.41 o -1 5 4 22.98 22.11 1.32 o 0 5 4 10.93 17.89 2.64 o 1 5 4 334.76 374.49 4.34 o 2 5 4 10.58 10.30 0.76 o 3 5 4 3.74 3.34 0.40 o 4 5 4 95.02 101.80 2.88 o 5 5 4 0.01 0.04 0.20 o -5 6 4 15.48 15.54 0.60 o -4 6 4 112.90 123.95 1.74 o -3 6 4 46.42 47.70 1.28 o -2 6 4 33.75 29.38 1.03 o -1 6 4 200.52 186.47 2.90 o 0 6 4 59.07 58.72 1.65 o 1 6 4 20.05 18.44 0.94 o 2 6 4 61.37 60.80 1.59 o 3 6 4 62.18 62.48 1.83 o 4 6 4 16.86 19.07 0.70 o 5 6 4 40.23 36.76 1.08 o -4 7 4 16.60 14.49 0.56 o -3 7 4 1.53 1.30 0.37 o -2 7 4 68.41 67.80 1.53 o -1 7 4 1.17 1.39 0.44 o 0 7 4 89.96 86.53 2.06 o 1 7 4 5.48 6.53 0.64 o 2 7 4 9.87 11.65 0.75 o 3 7 4 15.14 13.92 0.71 o 4 7 4 4.26 4.07 0.36 o -3 8 4 0.14 0.57 0.28 o -2 8 4 1.28 1.52 0.35 o -1 8 4 21.41 20.93 0.89 o 0 8 4 1.19 1.16 0.32 o 1 8 4 1.00 0.68 0.36 o 2 8 4 1.14 1.66 0.38 o 3 8 4 21.61 23.52 0.99 o -1 9 4 0.21 -0.06 0.32 o 0 9 4 19.62 16.90 1.10 o -6 1 5 436.56 465.33 7.12 o -5 1 5 0.06 0.12 0.37 o -4 1 5 367.24 393.72 5.67 o -3 1 5 702.16 716.87 8.96 o -2 1 5 29.58 34.90 0.86 o -1 1 5 2189.81 2195.95 13.49 o 0 1 5 17.18 22.91 0.48 o 1 1 5 46.56 51.69 1.70 o 2 1 5 1.61 8.04 0.98 o 3 1 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