#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222020.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_2222020_Fobs loop_ _publ_author_name '\,Celik, \'Ismail' 'Akkurt, Mehmet' '\,Senocak, Ay\,seg\"ul' '\,Cakmak, Osman' 'Torre-Fern\'andez, Laura' 'Garc\'ia-Granda, Santiago' _publ_section_title ; 1,4-Bis(methylsulfanyl)naphthalene ; _journal_coeditor_code HB2962 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1376 _journal_volume 65 _journal_year 2009 _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 99.434 _cell_angle_gamma 90.000 _cell_length_a 15.2030 _cell_length_b 10.2460 _cell_length_c 7.1750 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.6755 _[local]_cod_data_source_file hb2962Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AG_1_merge in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 56.23 _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 2 0 0 539.84 467.09 10.75 o 4 0 0 58.07 61.14 1.39 o 6 0 0 119.85 123.05 2.64 o 7 0 0 1212.06 1115.74 21.79 o 8 0 0 35.69 36.92 1.05 o 9 0 0 368.49 321.07 6.19 o 10 0 0 62.25 62.64 1.45 o 11 0 0 1380.17 1377.83 20.09 o 12 0 0 109.57 98.20 2.11 o 13 0 0 415.45 440.95 7.31 o 14 0 0 24.09 24.36 0.76 o 15 0 0 8.61 10.25 0.45 o 16 0 0 419.25 472.75 8.82 o 17 0 0 0.06 -0.11 0.21 o 18 0 0 240.80 285.16 8.10 o 19 0 0 36.87 35.61 1.55 o 20 0 0 8.75 6.39 0.50 o 1 1 0 317.32 232.73 3.55 o 2 1 0 91.15 78.48 2.73 o 3 1 0 1036.83 718.16 24.41 o 4 1 0 1405.80 1239.43 42.55 o 5 1 0 38.29 31.69 1.10 o 6 1 0 58.70 64.58 1.89 o 7 1 0 124.06 115.28 4.63 o 8 1 0 709.49 686.92 9.34 o 9 1 0 13.18 11.28 0.38 o 10 1 0 341.93 310.00 8.30 o 11 1 0 41.53 40.37 0.73 o 12 1 0 230.68 228.46 2.88 o 13 1 0 49.84 48.90 0.96 o 14 1 0 28.51 26.77 0.63 o 15 1 0 21.84 24.69 0.55 o 16 1 0 0.02 0.20 0.22 o 17 1 0 0.04 0.50 0.23 o 18 1 0 3.79 4.74 0.50 o 19 1 0 3.02 3.23 0.56 o 20 1 0 0.07 -0.02 0.34 o 1 2 0 64.00 50.01 0.74 o 2 2 0 307.54 290.63 9.69 o 3 2 0 247.50 196.71 5.56 o 4 2 0 10.84 11.21 0.38 o 5 2 0 1216.19 1040.46 21.97 o 6 2 0 0.77 0.14 0.12 o 7 2 0 469.68 430.07 7.90 o 8 2 0 189.63 197.66 3.01 o 9 2 0 82.61 70.60 1.18 o 10 2 0 630.02 609.80 12.67 o 11 2 0 270.50 261.19 3.59 o 12 2 0 103.48 101.61 1.45 o 13 2 0 97.02 104.40 1.52 o 14 2 0 1.57 1.92 0.22 o 15 2 0 1.68 1.45 0.20 o 16 2 0 80.67 84.54 1.70 o 17 2 0 3.80 4.42 0.27 o 18 2 0 82.48 87.63 1.92 o 19 2 0 10.54 9.37 0.44 o 1 3 0 686.22 573.03 8.82 o 2 3 0 215.57 202.60 4.36 o 4 3 0 53.36 44.94 0.75 o 5 3 0 1385.06 1223.29 33.46 o 6 3 0 56.77 42.62 0.82 o 7 3 0 99.64 105.02 5.17 o 8 3 0 3161.92 3326.51 106.96 o 9 3 0 68.02 61.58 1.08 o 10 3 0 1564.73 1427.50 20.83 o 11 3 0 281.77 280.91 4.27 o 12 3 0 131.88 134.07 1.90 o 13 3 0 212.28 216.10 3.28 o 14 3 0 10.31 11.81 0.34 o 15 3 0 57.16 67.09 1.10 o 16 3 0 0.39 -0.03 0.30 o 17 3 0 0.76 -0.08 0.21 o 18 3 0 3.32 3.22 0.28 o 19 3 0 24.32 20.76 0.67 o 0 4 0 1159.25 1081.70 24.92 o 1 4 0 179.89 162.51 2.39 o 2 4 0 9.70 6.92 0.34 o 3 4 0 28.47 22.73 0.77 o 4 4 0 9.81 16.63 0.36 o 5 4 0 12.03 11.92 0.63 o 6 4 0 59.88 51.48 0.86 o 7 4 0 32.30 31.78 0.63 o 8 4 0 298.71 297.70 7.24 o 9 4 0 21.59 20.97 1.66 o 10 4 0 887.76 891.47 14.61 o 11 4 0 3.97 4.49 0.19 o 12 4 0 27.75 31.16 0.62 o 13 4 0 0.90 0.66 0.20 o 14 4 0 2.98 3.49 0.38 o 15 4 0 21.61 23.09 1.03 o 16 4 0 0.08 -0.24 0.24 o 17 4 0 6.47 5.98 0.35 o 18 4 0 1.19 1.12 0.22 o 19 4 0 0.00 -0.47 0.80 o 1 5 0 262.02 255.12 3.40 o 2 5 0 439.62 435.25 5.56 o 3 5 0 1297.93 1226.71 16.54 o 4 5 0 746.39 792.34 18.69 o 5 5 0 715.32 640.93 9.50 o 6 5 0 91.65 68.73 2.40 o 7 5 0 70.02 67.29 1.79 o 8 5 0 1276.89 1278.27 27.81 o 9 5 0 7.53 8.77 0.26 o 10 5 0 528.43 523.12 5.74 o 11 5 0 119.26 116.98 1.77 o 12 5 0 12.45 13.57 0.35 o 13 5 0 149.88 153.13 2.83 o 14 5 0 53.08 56.08 1.35 o 15 5 0 24.71 27.92 0.64 o 16 5 0 0.12 0.30 0.27 o 17 5 0 0.69 1.26 0.32 o 18 5 0 3.62 4.53 0.45 o 0 6 0 133.94 133.49 2.76 o 1 6 0 265.55 255.49 9.35 o 2 6 0 636.90 628.24 14.44 o 3 6 0 124.56 123.93 1.82 o 4 6 0 4.63 10.36 0.39 o 5 6 0 78.19 70.08 1.14 o 6 6 0 151.67 143.79 3.11 o 7 6 0 44.45 43.67 1.80 o 8 6 0 6.60 8.32 0.24 o 9 6 0 18.51 18.32 0.51 o 10 6 0 33.61 36.92 0.71 o 11 6 0 27.67 30.25 0.64 o 12 6 0 12.57 11.18 0.38 o 13 6 0 49.70 52.26 0.90 o 14 6 0 5.36 7.09 0.28 o 15 6 0 30.49 30.94 0.68 o 16 6 0 0.18 -0.01 0.29 o 17 6 0 2.47 2.39 0.43 o 18 6 0 52.37 40.10 6.93 o 1 7 0 53.57 47.13 1.17 o 2 7 0 553.48 557.40 6.06 o 3 7 0 214.06 201.01 2.57 o 4 7 0 88.68 78.96 1.24 o 5 7 0 0.00 0.14 0.13 o 6 7 0 1.35 1.25 0.17 o 7 7 0 155.82 151.69 3.46 o 8 7 0 94.16 96.53 1.32 o 9 7 0 114.27 112.68 1.65 o 10 7 0 2.00 2.02 0.20 o 11 7 0 0.75 0.82 0.19 o 12 7 0 9.60 10.54 0.45 o 13 7 0 52.84 54.13 1.56 o 14 7 0 20.93 21.25 0.92 o 15 7 0 10.26 10.59 0.39 o 16 7 0 0.05 0.04 0.35 o 17 7 0 0.04 -0.38 0.38 o 0 8 0 527.75 497.93 8.19 o 1 8 0 98.27 98.51 2.81 o 2 8 0 841.68 901.05 23.32 o 3 8 0 230.53 235.51 2.90 o 4 8 0 9.44 13.04 0.33 o 5 8 0 203.17 190.21 4.57 o 6 8 0 7.43 7.60 0.58 o 7 8 0 103.14 96.22 1.48 o 8 8 0 14.46 17.73 0.41 o 9 8 0 7.95 9.24 0.29 o 10 8 0 4.27 4.11 0.22 o 11 8 0 95.17 102.66 2.45 o 12 8 0 5.04 5.27 0.26 o 13 8 0 79.64 84.38 1.38 o 14 8 0 39.28 41.38 1.10 o 15 8 0 14.55 14.04 0.50 o 16 8 0 5.75 4.27 0.44 o 1 9 0 3.88 3.92 0.20 o 2 9 0 47.52 52.22 0.89 o 3 9 0 2.69 2.05 0.18 o 4 9 0 191.69 211.94 2.69 o 5 9 0 41.50 43.11 1.08 o 6 9 0 16.29 17.66 0.40 o 7 9 0 96.66 97.29 1.37 o 8 9 0 12.44 13.09 0.34 o 9 9 0 38.95 41.90 0.76 o 10 9 0 26.82 28.37 0.66 o 11 9 0 5.91 6.57 0.29 o 12 9 0 33.04 37.12 0.92 o 13 9 0 1.30 1.11 0.28 o 14 9 0 0.04 -0.18 0.31 o 15 9 0 0.02 0.60 0.34 o 0 10 0 166.74 196.81 3.49 o 1 10 0 15.89 17.04 0.39 o 2 10 0 33.48 35.57 0.66 o 3 10 0 14.33 15.98 0.49 o 4 10 0 32.72 37.21 0.70 o 5 10 0 48.96 52.22 0.91 o 6 10 0 8.82 10.24 0.29 o 7 10 0 39.26 39.17 1.05 o 8 10 0 0.40 0.95 0.28 o 9 10 0 7.71 8.60 0.35 o 10 10 0 0.26 0.22 0.19 o 11 10 0 29.22 29.56 0.74 o 12 10 0 29.88 27.98 0.84 o 13 10 0 0.72 0.65 0.25 o 14 10 0 8.00 6.54 0.61 o 1 11 0 7.54 7.56 0.28 o 2 11 0 5.16 6.87 0.26 o 3 11 0 22.79 27.00 0.71 o 4 11 0 33.50 33.62 1.80 o 5 11 0 34.26 34.98 0.69 o 6 11 0 2.83 2.13 0.23 o 7 11 0 21.97 23.62 0.57 o 8 11 0 94.05 97.18 2.32 o 9 11 0 10.98 11.25 0.41 o 10 11 0 38.45 39.31 1.25 o 11 11 0 10.81 10.07 0.48 o 12 11 0 0.67 0.88 0.31 o 0 12 0 20.54 21.83 0.72 o 1 12 0 32.43 32.06 1.11 o 2 12 0 0.33 0.17 0.36 o 3 12 0 5.58 5.89 0.32 o 4 12 0 9.13 9.11 0.37 o 5 12 0 0.48 0.54 0.22 o 6 12 0 18.09 18.67 0.49 o 7 12 0 2.30 2.61 0.56 o 8 12 0 2.03 1.44 0.23 o 9 12 0 0.22 0.76 0.39 o 10 12 0 0.75 0.73 0.53 o 1 13 0 9.20 9.79 0.55 o 2 13 0 0.01 -0.23 0.25 o 3 13 0 5.04 5.29 0.51 o 4 13 0 4.21 3.72 0.26 o 5 13 0 5.91 5.06 0.62 o 6 13 0 0.25 0.30 0.24 o 7 13 0 2.31 2.05 0.35 o 8 13 0 20.09 15.21 1.02 o 0 14 0 59.42 48.06 2.35 o 1 14 0 10.56 8.18 0.47 o 2 14 0 3.10 2.09 0.50 o -20 1 1 33.64 25.60 1.74 o -19 1 1 2.77 2.98 0.27 o -18 1 1 12.94 11.41 0.56 o -17 1 1 3.18 4.32 0.29 o -16 1 1 61.98 72.59 1.22 o -15 1 1 32.44 32.61 1.06 o -14 1 1 28.39 29.15 0.57 o -13 1 1 343.98 360.99 4.20 o -12 1 1 1892.65 1886.11 54.56 o -11 1 1 444.11 422.91 7.01 o -10 1 1 31.99 33.54 1.79 o -9 1 1 1733.78 1665.64 56.95 o -8 1 1 153.11 135.09 3.15 o -7 1 1 1964.83 1679.65 39.32 o -6 1 1 219.49 186.91 2.65 o -5 1 1 490.50 436.23 16.62 o -4 1 1 2379.46 1970.17 62.89 o -3 1 1 1034.94 863.86 20.29 o -1 1 1 14.48 16.39 0.74 o 3 1 1 380.58 338.14 5.16 o 4 1 1 1141.89 954.09 18.31 o 5 1 1 962.51 926.50 11.74 o 6 1 1 2337.45 2322.49 74.72 o 8 1 1 166.08 206.38 2.87 o 9 1 1 1813.49 1713.79 22.82 o 10 1 1 0.01 0.32 0.39 o 11 1 1 157.75 159.05 2.20 o 12 1 1 351.33 360.25 4.22 o 13 1 1 21.55 22.14 0.47 o 14 1 1 252.94 277.29 4.21 o 15 1 1 40.14 44.97 0.88 o 16 1 1 48.85 57.21 1.13 o 17 1 1 23.54 24.07 0.60 o 18 1 1 56.93 60.77 1.47 o 19 1 1 0.52 0.86 0.21 o -20 2 1 28.57 21.42 2.21 o -19 2 1 15.06 15.50 1.67 o -18 2 1 4.64 3.99 0.34 o -17 2 1 81.76 89.39 1.73 o -16 2 1 6.16 6.41 0.27 o -15 2 1 74.76 79.65 1.82 o -14 2 1 88.07 89.03 1.45 o -13 2 1 72.03 70.13 1.06 o -12 2 1 666.60 671.11 20.72 o -11 2 1 71.51 63.10 2.59 o -10 2 1 115.02 112.81 4.17 o -9 2 1 2.66 1.85 0.16 o -8 2 1 0.01 0.19 0.19 o -7 2 1 37.92 39.76 0.99 o -6 2 1 21.78 39.23 0.74 o -5 2 1 532.99 508.80 10.53 o -4 2 1 873.37 711.27 8.56 o -3 2 1 1107.70 1015.15 19.45 o 2 2 1 889.93 746.81 10.06 o 5 2 1 0.96 0.54 0.15 o 7 2 1 56.91 73.07 1.19 o 8 2 1 0.60 0.21 0.13 o 9 2 1 74.43 83.53 1.81 o 10 2 1 148.17 135.74 1.85 o 11 2 1 19.67 23.53 0.50 o 12 2 1 225.86 232.89 2.95 o 13 2 1 5.07 3.67 0.20 o 14 2 1 130.52 141.25 1.99 o 15 2 1 72.52 74.10 1.19 o 16 2 1 24.80 28.06 0.60 o 17 2 1 190.14 220.95 3.48 o 18 2 1 0.01 -0.18 0.20 o 19 2 1 11.41 10.18 0.45 o -19 3 1 2.42 1.92 0.27 o -18 3 1 22.43 19.64 0.61 o -17 3 1 0.09 -0.09 0.35 o -16 3 1 0.00 -0.11 0.18 o -15 3 1 19.70 21.19 0.72 o -14 3 1 27.00 25.49 0.51 o -13 3 1 44.04 46.48 0.81 o -12 3 1 89.00 88.06 1.28 o -11 3 1 19.59 21.45 0.45 o -10 3 1 29.45 30.52 0.73 o -9 3 1 301.20 282.24 3.75 o -8 3 1 19.52 21.00 0.73 o -7 3 1 243.93 211.49 7.45 o -6 3 1 784.54 791.92 25.88 o -5 3 1 881.96 867.45 14.55 o -4 3 1 31.20 53.99 1.22 o 0 3 1 613.50 562.76 6.68 o 1 3 1 650.11 552.90 6.62 o 2 3 1 1169.98 1104.60 18.16 o 3 3 1 2.73 2.19 0.15 o 4 3 1 114.45 97.43 6.46 o 5 3 1 85.55 83.38 2.54 o 6 3 1 16.86 20.69 0.82 o 7 3 1 728.94 723.11 9.04 o 8 3 1 45.84 52.03 1.56 o 9 3 1 138.70 116.40 1.66 o 10 3 1 290.94 276.93 10.94 o 11 3 1 194.30 201.09 2.69 o 12 3 1 5.50 6.49 0.57 o 13 3 1 84.37 79.19 1.27 o 14 3 1 123.77 134.48 4.11 o 15 3 1 0.59 0.45 0.17 o 16 3 1 1.18 2.09 0.22 o 17 3 1 11.04 13.80 0.82 o 18 3 1 15.29 17.17 0.63 o 19 3 1 0.05 -0.24 0.24 o -19 4 1 35.00 31.13 0.86 o -18 4 1 0.60 1.02 0.46 o -17 4 1 73.70 76.44 1.55 o -16 4 1 0.13 0.27 0.23 o -15 4 1 105.92 113.79 3.65 o -14 4 1 69.63 74.32 1.22 o -13 4 1 16.76 14.12 0.43 o -12 4 1 257.26 268.01 3.59 o -11 4 1 90.25 92.52 3.87 o -10 4 1 292.06 296.34 7.22 o -9 4 1 1.48 1.31 0.18 o -8 4 1 498.85 501.46 6.46 o -7 4 1 40.76 43.50 0.87 o -6 4 1 413.61 334.62 4.38 o -5 4 1 114.59 118.39 5.65 o -4 4 1 791.08 692.13 8.49 o -3 4 1 207.37 160.05 3.48 o -2 4 1 1191.48 1170.48 30.66 o 0 4 1 106.17 115.08 2.30 o 2 4 1 45.01 41.13 1.32 o 3 4 1 86.32 61.79 1.93 o 4 4 1 1059.16 868.37 30.25 o 5 4 1 132.53 133.83 8.06 o 6 4 1 922.14 844.70 23.27 o 7 4 1 64.69 55.35 1.01 o 8 4 1 95.96 92.27 1.40 o 9 4 1 145.42 120.47 1.68 o 10 4 1 734.35 726.72 9.19 o 11 4 1 12.69 13.26 0.32 o 12 4 1 62.05 68.15 2.28 o 13 4 1 0.03 -0.04 0.26 o 14 4 1 19.04 21.54 0.64 o 15 4 1 22.29 26.10 0.93 o 16 4 1 8.48 8.33 0.37 o 17 4 1 153.17 159.24 3.12 o 18 4 1 0.00 -0.22 0.27 o 19 4 1 12.35 11.78 0.83 o -18 5 1 2.38 2.36 0.42 o -17 5 1 3.72 2.86 0.25 o -16 5 1 0.93 0.84 0.35 o -15 5 1 2.29 2.48 0.22 o -14 5 1 4.75 3.95 0.25 o -13 5 1 5.30 5.76 0.30 o -12 5 1 8.31 8.85 0.29 o -11 5 1 87.59 82.24 1.47 o -10 5 1 152.50 158.91 5.83 o -9 5 1 239.67 253.46 3.07 o -8 5 1 62.05 49.69 0.90 o -7 5 1 80.16 77.66 1.24 o -6 5 1 198.37 176.30 2.51 o -5 5 1 3.96 2.03 0.14 o -4 5 1 1451.82 1517.38 44.54 o -3 5 1 1191.73 1228.63 74.52 o -2 5 1 18.98 30.06 0.56 o -1 5 1 88.87 66.81 2.97 o 0 5 1 15.77 15.96 0.33 o 1 5 1 13.43 12.65 0.77 o 2 5 1 69.96 75.76 1.52 o 3 5 1 417.04 411.32 7.65 o 4 5 1 0.87 1.63 0.13 o 5 5 1 55.90 47.03 1.59 o 6 5 1 313.07 304.35 4.04 o 7 5 1 91.49 87.17 4.95 o 8 5 1 559.11 546.78 16.02 o 9 5 1 450.54 452.11 10.01 o 10 5 1 0.14 0.15 0.26 o 11 5 1 3.67 3.47 0.21 o 12 5 1 115.50 117.38 1.79 o 13 5 1 100.08 107.65 1.69 o 14 5 1 0.38 1.13 0.22 o 15 5 1 0.06 0.29 0.23 o 16 5 1 7.93 7.69 0.36 o 17 5 1 0.02 0.25 0.25 o 18 5 1 0.38 0.59 0.21 o -18 6 1 1.98 2.65 0.31 o -17 6 1 18.33 18.30 0.56 o -16 6 1 0.05 0.17 0.21 o -15 6 1 86.40 94.03 1.58 o -14 6 1 2.74 2.74 0.24 o -13 6 1 6.55 6.25 0.26 o -12 6 1 43.49 44.36 0.94 o -11 6 1 96.49 104.05 1.57 o -10 6 1 436.97 463.10 5.74 o -9 6 1 1.09 0.15 0.12 o -8 6 1 43.52 39.49 0.72 o -7 6 1 26.21 31.05 0.58 o -6 6 1 293.29 274.18 5.73 o -5 6 1 187.51 183.54 2.52 o -4 6 1 485.30 466.68 13.81 o -3 6 1 79.72 81.98 1.29 o -2 6 1 0.51 0.56 0.12 o -1 6 1 664.39 606.05 7.59 o 0 6 1 0.29 0.40 0.12 o 1 6 1 1438.17 1364.07 48.94 o 2 6 1 0.03 0.67 0.11 o 3 6 1 16.05 8.26 0.23 o 4 6 1 436.51 417.01 7.10 o 5 6 1 30.43 31.03 1.22 o 6 6 1 319.74 297.16 5.06 o 7 6 1 153.27 153.85 2.37 o 8 6 1 184.76 185.61 5.55 o 9 6 1 228.87 226.82 4.93 o 10 6 1 363.96 380.23 7.29 o 11 6 1 0.09 0.20 0.17 o 12 6 1 52.05 53.08 1.33 o 13 6 1 0.51 0.71 0.21 o 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