#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/14/2211457.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_2211457_Fobs loop_ _publ_author_name 'Li, Rong' _publ_section_title ; 1,2-Bis[4-(2-pyridyl)pyrimidin-2-ylsulfanyl]ethane ; _journal_coeditor_code HK2157 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5480 _journal_page_last o5481 _journal_volume 62 _journal_year 2006 _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 99.221 _cell_angle_gamma 90.000 _cell_length_a 9.3066 _cell_length_b 11.6718 _cell_length_c 8.7531 _exptl_crystal_F_000 420.00 _reflns_d_resolution_high 0.8317 _[local]_cod_data_source_file hk2157Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060209C in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 125.77 _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 0 197.15 224.76 5.69 o 3 0 0 1362.04 1532.63 24.81 o 4 0 0 717.71 698.32 13.94 o 5 0 0 302.11 292.95 5.64 o 6 0 0 17.50 22.10 1.34 o 7 0 0 61.83 50.35 3.84 o 8 0 0 52.04 49.14 4.14 o 9 0 0 14.40 7.25 3.16 o 10 0 0 2.89 -3.11 2.97 o 11 0 0 0.86 -2.19 3.41 o 1 1 0 2863.97 2656.68 41.99 o 2 1 0 1548.07 1573.98 17.93 o 3 1 0 162.04 213.20 4.29 o 4 1 0 370.22 294.79 5.28 o 5 1 0 143.12 132.44 2.18 o 6 1 0 765.64 700.88 8.75 o 7 1 0 122.39 125.09 5.23 o 8 1 0 79.15 75.07 3.42 o 9 1 0 610.15 640.13 13.71 o 10 1 0 34.13 30.26 3.41 o 11 1 0 12.29 14.54 3.09 o 0 2 0 7611.84 6654.12 147.80 o 1 2 0 944.47 988.89 31.33 o 2 2 0 1.39 9.27 0.42 o 3 2 0 157.15 100.20 1.49 o 4 2 0 22.86 8.16 0.62 o 5 2 0 0.07 0.02 0.44 o 6 2 0 47.98 49.18 1.70 o 7 2 0 132.62 142.58 5.40 o 8 2 0 0.72 -0.90 1.92 o 9 2 0 2.38 4.52 2.17 o 10 2 0 100.25 102.41 4.83 o 1 3 0 5.23 -0.24 0.36 o 2 3 0 4.90 4.28 0.62 o 3 3 0 102.83 123.46 1.83 o 4 3 0 30.70 47.17 1.10 o 5 3 0 240.51 298.46 7.43 o 6 3 0 0.78 -1.30 0.90 o 7 3 0 2.29 2.68 1.20 o 8 3 0 8.36 8.61 3.87 o 9 3 0 91.73 95.36 4.35 o 10 3 0 89.52 90.75 4.47 o 0 4 0 731.50 656.76 15.81 o 1 4 0 9.87 23.30 1.05 o 2 4 0 1368.48 1270.42 13.40 o 3 4 0 138.64 144.25 2.16 o 4 4 0 806.08 897.23 9.86 o 5 4 0 2.04 5.00 0.93 o 6 4 0 37.00 45.42 1.58 o 7 4 0 12.81 11.66 1.38 o 8 4 0 1.74 3.81 1.70 o 9 4 0 6.31 2.85 2.10 o 10 4 0 86.77 106.71 5.12 o 1 5 0 1053.93 1278.49 17.49 o 2 5 0 157.54 100.00 2.09 o 3 5 0 96.67 140.26 2.21 o 4 5 0 223.08 207.16 3.00 o 5 5 0 20.27 16.50 0.92 o 6 5 0 151.93 164.75 3.43 o 7 5 0 143.06 141.89 7.96 o 8 5 0 172.15 183.60 13.99 o 9 5 0 54.28 52.77 3.61 o 10 5 0 84.41 88.30 4.62 o 0 6 0 345.09 416.63 11.34 o 1 6 0 866.09 806.08 11.66 o 2 6 0 1226.52 1505.83 17.12 o 3 6 0 826.20 709.01 8.14 o 4 6 0 582.09 724.66 11.83 o 5 6 0 71.59 46.17 1.44 o 6 6 0 497.68 532.61 14.89 o 7 6 0 168.12 166.52 4.04 o 8 6 0 46.67 43.07 3.30 o 9 6 0 9.87 8.39 2.45 o 1 7 0 271.85 312.15 6.59 o 2 7 0 83.94 66.57 1.60 o 3 7 0 157.54 151.06 3.19 o 4 7 0 66.20 73.92 2.16 o 5 7 0 24.83 24.63 1.77 o 6 7 0 8.03 13.26 3.40 o 7 7 0 15.07 17.68 2.35 o 8 7 0 0.18 0.59 2.01 o 9 7 0 1.95 -0.63 2.25 o 0 8 0 80.61 69.76 3.89 o 1 8 0 115.39 138.56 3.99 o 2 8 0 430.62 389.54 5.76 o 3 8 0 66.91 65.68 1.74 o 4 8 0 0.46 -1.15 0.76 o 5 8 0 1.20 -0.31 0.84 o 6 8 0 288.53 314.47 12.20 o 7 8 0 51.07 50.12 2.54 o 8 8 0 32.30 35.65 3.28 o 9 8 0 16.59 15.88 3.16 o 1 9 0 0.33 -0.50 1.13 o 2 9 0 119.60 123.42 4.84 o 3 9 0 532.31 533.10 7.61 o 4 9 0 32.76 39.80 1.61 o 5 9 0 12.70 11.33 1.31 o 6 9 0 18.63 25.49 2.05 o 7 9 0 41.50 46.34 2.76 o 8 9 0 52.65 54.75 3.92 o 0 10 0 37.29 33.23 3.36 o 1 10 0 366.39 330.97 7.70 o 2 10 0 437.38 432.04 17.64 o 3 10 0 28.63 28.54 2.23 o 4 10 0 0.02 0.72 1.12 o 5 10 0 8.17 7.33 1.69 o 6 10 0 0.01 2.50 1.93 o 7 10 0 0.11 3.21 2.15 o 1 11 0 6.65 5.12 1.63 o 2 11 0 1.75 1.78 2.07 o 3 11 0 78.20 72.28 3.41 o 4 11 0 66.77 63.53 3.24 o 5 11 0 54.01 80.56 5.45 o 6 11 0 24.19 26.47 3.99 o 0 12 0 44.45 39.31 4.04 o 1 12 0 5.83 11.28 2.22 o 2 12 0 123.80 111.64 4.29 o 3 12 0 0.08 0.31 1.88 o 4 12 0 3.91 -0.30 1.99 o 5 12 0 3.55 -0.78 3.11 o 1 13 0 10.84 13.46 2.36 o 2 13 0 0.09 -0.52 1.94 o 3 13 0 6.47 6.39 2.31 o 4 13 0 15.01 21.89 2.87 o 0 14 0 11.44 20.43 4.09 o -11 1 1 25.91 25.45 3.30 o -10 1 1 5.69 4.52 2.27 o -9 1 1 26.98 25.90 2.81 o -8 1 1 77.85 71.17 3.39 o -7 1 1 13.11 15.95 1.24 o -6 1 1 42.67 40.06 1.75 o -5 1 1 378.52 462.83 6.30 o -4 1 1 54.19 30.77 0.96 o -3 1 1 80.84 106.87 1.76 o -2 1 1 861.31 801.01 9.39 o -1 1 1 190.57 162.07 5.55 o 0 1 1 23.66 38.19 0.93 o 1 1 1 298.00 326.60 3.99 o 2 1 1 5090.29 4816.14 121.93 o 3 1 1 757.61 848.87 11.64 o 4 1 1 457.68 438.09 6.49 o 5 1 1 958.26 977.12 13.65 o 6 1 1 71.46 79.19 3.77 o 7 1 1 48.28 45.06 2.61 o 8 1 1 19.51 22.99 2.36 o 9 1 1 121.26 125.83 4.99 o 10 1 1 0.85 0.13 2.44 o -11 2 1 16.66 10.14 2.75 o -10 2 1 65.95 58.99 3.83 o -9 2 1 0.05 -0.83 1.83 o -8 2 1 903.81 928.38 17.90 o -7 2 1 99.21 93.90 2.67 o -6 2 1 533.41 526.98 6.25 o -5 2 1 467.36 439.35 5.22 o -4 2 1 5191.27 5461.03 55.29 o -3 2 1 931.66 823.43 9.84 o -2 2 1 1879.90 2084.35 23.70 o -1 2 1 5470.33 4614.78 223.79 o 0 2 1 0.33 0.21 0.27 o 1 2 1 44.89 32.66 0.83 o 2 2 1 0.64 5.93 0.59 o 3 2 1 142.14 91.46 1.40 o 4 2 1 101.37 79.72 1.49 o 5 2 1 22.30 30.90 1.36 o 6 2 1 141.44 161.42 4.55 o 7 2 1 72.09 65.85 3.13 o 8 2 1 15.29 16.45 2.37 o 9 2 1 114.83 114.84 4.73 o 10 2 1 34.12 37.59 3.62 o -10 3 1 60.14 67.85 4.20 o -9 3 1 0.03 -0.47 1.95 o -8 3 1 307.67 308.00 7.73 o -7 3 1 83.49 84.48 3.01 o -6 3 1 138.22 137.69 2.30 o -5 3 1 6.71 0.39 0.47 o -4 3 1 123.50 175.28 3.60 o -3 3 1 2145.47 2029.16 20.94 o -2 3 1 218.22 359.01 4.13 o 1 3 1 207.12 313.83 4.07 o 2 3 1 209.79 161.19 2.17 o 3 3 1 692.88 700.67 7.69 o 4 3 1 154.65 119.00 1.87 o 5 3 1 2787.65 2995.89 34.88 o 6 3 1 368.14 337.64 6.59 o 7 3 1 190.52 204.09 4.57 o 8 3 1 116.06 114.04 3.67 o 9 3 1 189.98 209.08 8.81 o 10 3 1 5.75 7.83 2.66 o -10 4 1 83.86 74.28 4.45 o -9 4 1 0.08 -1.39 1.86 o -8 4 1 127.98 139.42 4.79 o -7 4 1 160.19 142.41 3.47 o -6 4 1 101.53 127.68 3.30 o -5 4 1 401.83 318.55 4.14 o -4 4 1 2416.74 2742.12 36.30 o -3 4 1 64.56 39.31 1.02 o -2 4 1 673.62 781.42 10.94 o -1 4 1 530.19 716.20 9.87 o 0 4 1 1302.43 1727.01 54.36 o 1 4 1 420.16 251.27 3.92 o 2 4 1 809.42 1173.49 12.46 o 3 4 1 249.07 383.33 4.62 o 4 4 1 303.66 287.53 3.74 o 5 4 1 1.00 3.14 0.84 o 6 4 1 2.10 3.02 0.88 o 7 4 1 0.19 -0.32 1.09 o 8 4 1 4.75 2.66 1.39 o 9 4 1 50.73 56.83 3.66 o 10 4 1 0.00 0.95 2.68 o -10 5 1 0.13 -0.14 2.34 o -9 5 1 0.58 -0.48 2.11 o -8 5 1 4.75 3.66 1.85 o -7 5 1 3.07 2.88 1.18 o -6 5 1 0.69 -0.84 0.72 o -5 5 1 70.61 75.11 1.67 o -4 5 1 297.74 318.59 7.27 o -3 5 1 63.43 66.42 1.51 o -2 5 1 10.72 22.66 0.87 o -1 5 1 1333.84 1634.67 26.52 o 0 5 1 361.89 345.97 5.53 o 1 5 1 771.28 937.62 11.37 o 2 5 1 490.15 583.16 6.70 o 3 5 1 21.27 29.35 1.01 o 4 5 1 22.22 30.61 1.08 o 5 5 1 207.66 240.48 4.02 o 6 5 1 0.45 2.06 0.88 o 7 5 1 56.84 54.71 2.49 o 8 5 1 5.27 6.22 1.86 o 9 5 1 1.89 3.42 4.62 o 10 5 1 1.90 -1.58 4.16 o -10 6 1 0.25 1.46 2.56 o -9 6 1 17.47 12.09 4.86 o -8 6 1 4.48 11.12 6.32 o -7 6 1 17.53 14.02 3.27 o -6 6 1 812.40 806.95 10.50 o -5 6 1 240.76 270.88 7.05 o -4 6 1 133.22 100.92 2.07 o -3 6 1 204.91 255.25 3.54 o -2 6 1 188.35 170.64 2.86 o -1 6 1 788.50 843.42 14.60 o 0 6 1 162.99 189.47 3.79 o 1 6 1 146.40 110.30 2.59 o 2 6 1 379.08 409.22 6.82 o 3 6 1 11.18 7.84 0.76 o 4 6 1 1.37 1.13 0.64 o 5 6 1 70.17 71.08 2.05 o 6 6 1 81.56 90.80 3.07 o 7 6 1 0.54 0.49 1.32 o 8 6 1 2.65 4.16 2.08 o 9 6 1 0.16 -2.38 2.15 o -9 7 1 33.04 35.61 3.50 o -8 7 1 0.26 1.84 1.76 o -7 7 1 11.15 8.33 1.56 o -6 7 1 59.23 63.02 3.26 o -5 7 1 341.56 351.13 8.29 o -4 7 1 2.32 2.45 0.71 o -3 7 1 67.75 83.52 1.81 o -2 7 1 1.91 1.50 0.71 o -1 7 1 20.07 32.16 1.74 o 0 7 1 467.50 419.80 8.29 o 1 7 1 64.34 73.17 2.39 o 2 7 1 255.43 257.86 4.04 o 3 7 1 585.27 613.15 8.96 o 4 7 1 274.54 272.53 4.73 o 5 7 1 235.12 236.77 4.21 o 6 7 1 118.89 113.36 4.68 o 7 7 1 580.19 610.23 29.26 o 8 7 1 19.96 13.39 2.54 o 9 7 1 2.49 -1.60 2.34 o -9 8 1 14.02 20.48 4.23 o -8 8 1 4.25 3.16 3.41 o -7 8 1 138.93 144.75 7.99 o -6 8 1 626.62 675.27 24.64 o -5 8 1 95.84 82.10 2.84 o -4 8 1 201.06 222.81 3.73 o -3 8 1 162.78 142.90 5.01 o -2 8 1 913.20 1014.56 14.49 o -1 8 1 70.92 49.80 2.34 o 0 8 1 137.07 167.16 4.45 o 1 8 1 170.17 136.37 4.02 o 2 8 1 46.46 56.48 2.11 o 3 8 1 61.49 85.94 2.00 o 4 8 1 214.74 227.58 3.64 o 5 8 1 1.86 -0.93 1.01 o 6 8 1 147.11 159.05 6.49 o 7 8 1 9.72 5.07 2.14 o 8 8 1 5.80 2.38 2.32 o -8 9 1 10.28 9.10 3.89 o -7 9 1 3.76 2.48 1.88 o -6 9 1 4.10 9.51 2.03 o -5 9 1 222.43 210.87 4.71 o -4 9 1 0.01 -1.79 1.19 o -3 9 1 205.63 218.69 5.67 o -2 9 1 209.04 220.72 5.69 o -1 9 1 19.13 16.87 2.12 o 0 9 1 14.53 13.19 1.84 o 1 9 1 11.08 13.22 1.78 o 2 9 1 27.67 17.02 1.37 o 3 9 1 277.70 332.67 4.84 o 4 9 1 46.35 41.15 1.66 o 5 9 1 9.14 9.84 1.39 o 6 9 1 0.04 -1.93 1.29 o 7 9 1 138.30 124.81 6.13 o 8 9 1 36.39 58.92 3.94 o -7 10 1 5.54 17.08 2.52 o -6 10 1 4.92 0.78 1.92 o -5 10 1 4.39 -0.33 1.28 o -4 10 1 0.16 -2.09 1.39 o -3 10 1 5.00 4.49 1.60 o -2 10 1 99.43 137.99 4.57 o -1 10 1 1.78 -0.36 1.43 o 0 10 1 0.01 -1.12 1.24 o 1 10 1 60.20 60.55 2.94 o 2 10 1 25.31 21.88 2.63 o 3 10 1 116.28 120.43 3.19 o 4 10 1 177.28 186.32 3.85 o 5 10 1 15.38 14.43 2.68 o 6 10 1 14.86 15.50 3.17 o 7 10 1 3.17 -0.54 3.02 o -6 11 1 7.37 10.84 2.63 o -5 11 1 16.23 19.76 2.46 o -4 11 1 14.72 9.70 1.95 o -3 11 1 129.70 139.08 4.77 o -2 11 1 32.62 26.71 3.55 o -1 11 1 93.90 79.92 3.45 o 0 11 1 21.72 21.75 2.43 o 1 11 1 2.96 0.93 1.54 o 2 11 1 3.17 3.19 1.59 o 3 11 1 37.57 29.06 2.75 o 4 11 1 22.77 21.34 2.46 o 5 11 1 15.74 19.89 5.86 o 6 11 1 8.68 3.65 2.97 o -5 12 1 21.44 10.96 2.34 o -4 12 1 20.85 30.47 2.97 o -3 12 1 120.94 108.43 7.37 o -2 12 1 77.98 79.07 3.75 o -1 12 1 17.00 13.40 2.04 o 0 12 1 3.77 6.09 3.21 o 1 12 1 0.56 -2.52 1.68 o 2 12 1 42.49 31.00 3.14 o 3 12 1 6.22 1.50 1.94 o 4 12 1 10.12 7.27 2.29 o 5 12 1 6.01 1.90 2.46 o -4 13 1 0.02 -2.44 2.20 o -3 13 1 4.54 8.27 2.31 o -2 13 1 7.35 3.82 2.43 o -1 13 1 0.33 -1.38 1.87 o 0 13 1 3.81 1.51 2.14 o 1 13 1 10.51 12.76 2.47 o 2 13 1 42.73 48.63 3.27 o 3 13 1 47.60 42.98 3.18 o -11 0 2 36.31 37.22 5.50 o -10 0 2 57.32 62.76 5.25 o -9 0 2 168.98 156.99 7.54 o -8 0 2 949.67 991.47 26.71 o -7 0 2 111.81 76.39 2.85 o -6 0 2 188.87 235.30 5.27 o -5 0 2 1547.94 1354.01 22.74 o -4 0 2 401.53 331.27 6.42 o -3 0 2 319.22 202.76 4.15 o -2 0 2 61.79 80.70 2.01 o -1 0 2 5269.94 4858.55 114.20 o 0 0 2 1214.06 1319.36 29.72 o 1 0 2 1297.65 1381.37 22.71 o 2 0 2 7265.03 7200.79 164.19 o 3 0 2 620.28 646.64 16.30 o 4 0 2 84.69 100.75 4.18 o 5 0 2 67.60 49.33 3.16 o 6 0 2 8.47 4.82 1.75 o 7 0 2 296.57 292.87 10.12 o 8 0 2 19.32 20.19 3.36 o 9 0 2 2.35 3.36 2.92 o 10 0 2 231.99 261.20 11.14 o -11 1 2 16.49 28.43 5.18 o -10 1 2 5.78 1.52 2.06 o -9 1 2 6.00 0.19 2.14 o -8 1 2 0.04 -0.50 1.58 o -7 1 2 82.88 69.64 1.90 o -6 1 2 2.83 7.52 1.07 o -5 1 2 5.88 10.18 0.78 o -4 1 2 12.19 9.98 0.69 o -3 1 2 758.81 850.00 10.20 o -2 1 2 1127.75 1316.59 21.92 o -1 1 2 1630.91 1692.83 22.61 o 0 1 2 54.63 52.89 1.30 o 2 1 2 48.31 63.85 1.13 o 3 1 2 1401.26 1384.85 18.64 o 4 1 2 170.03 151.49 2.70 o 5 1 2 43.94 44.69 4.38 o 6 1 2 81.65 78.33 3.06 o 7 1 2 7.87 8.91 1.68 o 8 1 2 2.28 2.55 1.61 o 9 1 2 8.79 17.45 2.66 o 10 1 2 7.00 4.71 4.33 o -11 2 2 0.35 -0.87 2.47 o -10 2 2 6.80 7.62 2.39 o -9 2 2 1.83 1.58 1.93 o -8 2 2 897.79 969.75 18.59 o -7 2 2 189.35 173.62 3.31 o -6 2 2 266.03 261.78 6.31 o -5 2 2 366.59 380.49 4.67 o -4 2 2 275.00 342.62 5.35 o -3 2 2 1017.68 1031.10 16.90 o -2 2 2 61.22 96.28 3.27 o -1 2 2 57.37 28.42 0.80 o 0 2 2 13.00 13.72 0.93 o 1 2 2 244.85 288.05 4.37 o 2 2 2 402.19 443.45 4.99 o 3 2 2 41.88 48.53 0.96 o 4 2 2 0.86 0.08 0.49 o 5 2 2 42.29 38.67 1.38 o 6 2 2 53.75 59.68 2.71 o 7 2 2 129.38 121.76 4.16 o 8 2 2 28.05 30.37 2.24 o 9 2 2 52.43 54.09 3.24 o 10 2 2 157.33 165.88 6.14 o -10 3 2 0.22 -1.57 2.11 o -9 3 2 219.17 226.02 6.75 o -8 3 2 49.05 50.27 2.25 o -7 3 2 5.96 5.26 1.91 o -6 3 2 311.12 320.22 4.99 o -5 3 2 8.51 7.50 0.99 o -4 3 2 7.82 17.90 0.93 o -3 3 2 296.68 238.25 3.47 o -2 3 2 7.65 -0.09 0.53 o -1 3 2 651.76 514.40 7.46 o 0 3 2 256.17 360.77 5.44 o 1 3 2 85.68 47.86 1.28 o 2 3 2 14.58 31.57 1.15 o 3 3 2 165.43 130.44 2.19 o 4 3 2 0.55 -0.18 0.40 o 5 3 2 199.24 200.24 3.39 o 6 3 2 2.66 1.12 1.06 o 7 3 2 44.55 43.35 2.29 o 8 3 2 38.94 41.86 3.58 o 9 3 2 1.96 1.45 1.76 o 10 3 2 1.86 0.32 2.59 o -10 4 2 94.63 103.72 4.83 o -9 4 2 434.24 460.85 17.98 o -8 4 2 12.53 8.14 1.49 o -7 4 2 215.84 222.03 4.64 o -6 4 2 277.33 279.10 4.40 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