#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/25/2222586.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_2222586_Fobs loop_ _publ_author_name 'Zhang, Ya-Wen' 'Wang, Jian-Quan' 'Cheng, Lin' _publ_section_title ; 4,4',4''-Tris(2-pyridyl)-2,2',2''-[(2,4,6-trimethylbenzene-1,3,5-triyl)tris(methylene)tris(sulfanediyl)]tripyrimidine ; _journal_coeditor_code BT2991 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1831 _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 108.369 _cell_angle_gamma 90.000 _cell_length_a 11.9660 _cell_length_b 10.5200 _cell_length_c 31.9590 _exptl_crystal_F_000 1512.00 _reflns_d_resolution_high 0.8394 _[local]_cod_data_source_file bt2991Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60925Am in P2(1)/n New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 217.69 _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 3 0 0 9451.45 7019.57 587.49 o 4 0 0 2537.82 2458.00 252.35 o 5 0 0 0.69 58.07 29.87 o 6 0 0 3668.83 3690.53 436.51 o 7 0 0 876.23 1102.22 108.96 o 8 0 0 2312.47 2628.45 296.73 o 9 0 0 710.17 631.88 55.83 o 10 0 0 696.08 815.06 110.29 o 11 0 0 20.94 22.58 36.70 o 12 0 0 61.24 127.45 70.37 o 13 0 0 0.20 18.40 61.45 o 5 1 0 109.10 177.73 16.06 o 6 1 0 492.02 667.06 38.57 o 7 1 0 568.16 613.65 41.45 o 8 1 0 682.39 742.54 57.60 o 9 1 0 3.01 29.53 19.75 o 10 1 0 76.98 56.75 24.00 o 11 1 0 0.54 9.35 29.00 o 12 1 0 122.32 107.09 37.65 o 13 1 0 20.49 78.71 73.97 o 3 2 0 762.56 717.09 42.50 o 4 2 0 2995.07 2785.00 154.81 o 5 2 0 1537.67 1624.79 61.81 o 6 2 0 720.67 795.13 34.55 o 7 2 0 835.36 828.86 38.06 o 8 2 0 106.82 110.60 20.15 o 9 2 0 144.24 128.72 28.13 o 10 2 0 2.01 50.83 26.40 o 11 2 0 207.45 259.95 40.96 o 12 2 0 32.96 31.62 40.66 o 13 2 0 4.93 24.66 66.57 o 1 3 0 6831.11 6058.48 169.47 o 2 3 0 12289.00 11321.08 322.58 o 3 3 0 213.18 158.17 15.30 o 4 3 0 2002.72 1992.65 123.30 o 5 3 0 4.04 7.28 11.76 o 6 3 0 393.60 387.49 25.91 o 7 3 0 285.73 239.94 23.48 o 8 3 0 0.22 0.51 17.95 o 9 3 0 97.08 73.87 25.07 o 10 3 0 29.34 -8.38 24.36 o 11 3 0 26.80 46.22 39.95 o 12 3 0 3.27 95.68 46.46 o 13 3 0 4.43 70.78 51.83 o 0 4 0 42.24 60.69 19.16 o 1 4 0 87.41 119.65 17.92 o 2 4 0 128.41 82.89 17.75 o 3 4 0 84.19 57.71 11.84 o 4 4 0 44.11 133.08 19.11 o 5 4 0 920.80 1065.41 79.27 o 6 4 0 231.92 273.42 23.14 o 7 4 0 224.92 239.74 30.22 o 8 4 0 0.14 7.51 19.64 o 9 4 0 1.31 6.19 22.86 o 10 4 0 0.60 -6.86 33.46 o 11 4 0 67.11 64.67 38.39 o 12 4 0 2.84 18.78 44.93 o 1 5 0 323.04 422.76 33.24 o 2 5 0 279.40 253.17 22.63 o 3 5 0 3592.77 3362.67 130.69 o 4 5 0 86.52 170.72 17.86 o 5 5 0 1159.89 1156.68 56.86 o 6 5 0 85.61 88.12 27.43 o 7 5 0 88.69 70.76 23.20 o 8 5 0 212.67 195.64 31.82 o 9 5 0 11.38 23.88 25.15 o 10 5 0 76.82 113.93 41.86 o 11 5 0 21.96 41.80 45.06 o 12 5 0 13.45 30.94 47.74 o 1 6 0 432.97 374.05 35.21 o 2 6 0 228.34 222.58 24.44 o 3 6 0 142.88 162.94 22.37 o 4 6 0 717.82 728.37 33.77 o 5 6 0 2.22 -7.75 22.95 o 6 6 0 56.88 69.71 23.21 o 7 6 0 89.95 106.04 27.16 o 8 6 0 3.47 -2.21 22.05 o 9 6 0 83.62 59.18 38.15 o 10 6 0 38.39 43.55 38.31 o 11 6 0 19.43 44.33 47.08 o 1 7 0 330.92 288.99 35.09 o 2 7 0 41.93 31.50 16.67 o 3 7 0 773.58 759.24 45.14 o 4 7 0 268.14 200.83 39.37 o 5 7 0 60.47 60.25 31.18 o 6 7 0 148.44 129.48 37.51 o 7 7 0 0.03 11.23 30.32 o 8 7 0 92.22 114.56 43.63 o 9 7 0 12.59 44.94 39.29 o 10 7 0 109.23 198.16 56.98 o 11 7 0 1.97 50.79 48.52 o 0 8 0 36.81 36.23 35.47 o 1 8 0 114.96 122.98 30.51 o 2 8 0 49.11 35.47 20.02 o 3 8 0 278.33 199.63 55.29 o 4 8 0 206.78 252.26 44.52 o 5 8 0 1171.77 1200.51 87.69 o 6 8 0 14.80 -15.46 29.57 o 7 8 0 4.39 5.28 31.48 o 8 8 0 21.58 84.47 40.16 o 9 8 0 6.10 27.08 44.38 o 10 8 0 17.54 44.22 53.07 o 1 9 0 451.91 456.09 41.67 o 2 9 0 2.72 3.03 26.17 o 3 9 0 64.29 104.19 36.82 o 4 9 0 5.05 35.05 32.12 o 5 9 0 13.35 4.22 31.93 o 6 9 0 1.50 0.51 32.61 o 7 9 0 0.21 17.09 56.05 o 8 9 0 1.98 47.68 41.24 o 9 9 0 0.89 52.18 47.86 o 0 10 0 17.81 -26.55 34.33 o 1 10 0 0.21 -7.84 26.57 o 2 10 0 18.65 42.51 32.95 o 3 10 0 2.52 12.87 34.81 o 4 10 0 2.40 6.59 35.48 o 5 10 0 1.27 41.57 37.12 o 6 10 0 3.49 -12.00 49.03 o 7 10 0 18.66 27.75 43.50 o 8 10 0 0.41 72.23 48.80 o 1 11 0 146.32 239.74 68.85 o 2 11 0 77.31 116.25 42.71 o 3 11 0 18.37 20.29 51.02 o 4 11 0 46.60 76.02 41.79 o 5 11 0 28.16 52.59 43.51 o 6 11 0 54.15 122.36 54.34 o 0 12 0 34.84 2.66 42.11 o 1 12 0 22.55 49.50 52.92 o 2 12 0 0.10 6.26 53.11 o 3 12 0 6.81 12.81 40.61 o -13 1 1 9.86 52.56 48.17 o -12 1 1 168.98 207.70 50.91 o -11 1 1 0.45 5.33 27.04 o -10 1 1 0.85 6.53 26.10 o -9 1 1 308.28 269.82 29.48 o -8 1 1 8.15 19.48 17.35 o -7 1 1 1952.35 1995.99 139.23 o -6 1 1 5255.86 6044.51 381.29 o -5 1 1 1.17 14.64 10.08 o -4 1 1 267.53 308.92 18.16 o 4 1 1 447.34 419.89 37.33 o 5 1 1 0.70 8.58 10.63 o 6 1 1 205.64 239.51 21.21 o 7 1 1 55.10 93.03 18.89 o 8 1 1 642.91 751.18 40.09 o 9 1 1 363.86 281.57 30.28 o 10 1 1 90.94 122.66 26.70 o 11 1 1 0.56 -4.91 26.17 o 12 1 1 2.74 8.85 41.17 o 13 1 1 40.70 108.87 77.38 o -13 2 1 26.47 53.49 70.37 o -12 2 1 156.84 212.03 41.61 o -11 2 1 40.91 74.39 32.69 o -10 2 1 416.32 463.84 46.22 o -9 2 1 51.46 52.87 24.66 o -8 2 1 135.53 133.99 21.25 o -7 2 1 1019.41 1079.89 42.44 o -6 2 1 5226.65 5639.65 269.54 o -5 2 1 73.09 37.94 13.30 o -4 2 1 640.43 817.50 58.28 o 2 2 1 4527.71 5915.38 347.25 o 3 2 1 2.78 30.19 8.33 o 4 2 1 249.74 194.75 16.22 o 5 2 1 2342.25 2506.73 140.03 o 6 2 1 45.04 15.97 13.55 o 7 2 1 450.45 489.65 30.74 o 8 2 1 337.45 363.61 29.87 o 9 2 1 29.13 11.44 19.37 o 10 2 1 278.60 376.27 63.71 o 11 2 1 35.83 68.01 31.80 o 12 2 1 4.13 38.83 43.31 o 13 2 1 11.70 47.09 46.93 o -13 3 1 54.39 113.58 49.77 o -12 3 1 211.69 252.29 57.44 o -11 3 1 1.21 6.55 27.58 o -10 3 1 144.82 144.68 32.13 o -9 3 1 31.66 35.52 22.78 o -8 3 1 414.02 448.45 39.71 o -7 3 1 289.91 302.20 24.88 o -6 3 1 4.02 0.44 11.98 o -5 3 1 702.57 831.63 44.24 o -4 3 1 3970.51 4171.48 219.44 o -3 3 1 1023.05 990.39 38.31 o -2 3 1 5460.81 5375.72 126.66 o -1 3 1 3164.55 2834.48 61.00 o 0 3 1 1841.77 1796.51 69.04 o 1 3 1 143.01 148.41 17.74 o 2 3 1 8636.52 8824.69 402.21 o 3 3 1 1725.83 2209.06 148.89 o 4 3 1 324.38 383.68 33.89 o 5 3 1 2054.92 2087.02 115.25 o 6 3 1 246.44 333.62 24.88 o 7 3 1 834.08 906.32 41.04 o 8 3 1 73.00 88.30 23.91 o 9 3 1 287.23 330.30 39.33 o 10 3 1 13.82 17.97 26.52 o 11 3 1 233.69 216.23 51.39 o 12 3 1 8.50 37.25 43.04 o 13 3 1 68.66 200.16 63.37 o -12 4 1 27.63 30.35 43.12 o -11 4 1 1.05 -8.51 33.98 o -10 4 1 0.15 -31.05 22.25 o -9 4 1 623.43 620.70 50.59 o -8 4 1 22.82 9.24 18.45 o -7 4 1 233.76 188.45 27.81 o -6 4 1 423.62 389.07 26.03 o -5 4 1 586.59 590.40 40.60 o -4 4 1 7205.66 8063.55 372.06 o -3 4 1 0.04 12.13 9.37 o -2 4 1 5177.03 4493.08 142.45 o -1 4 1 4690.20 4336.68 87.76 o 0 4 1 288.57 258.89 32.81 o 1 4 1 1.10 3.86 11.98 o 2 4 1 2596.22 2457.08 66.92 o 3 4 1 1807.09 1751.28 95.46 o 4 4 1 1875.06 1861.83 95.88 o 5 4 1 306.74 325.05 23.43 o 7 4 1 453.34 391.54 36.08 o 8 4 1 169.18 186.35 30.15 o 9 4 1 62.88 52.54 26.68 o 10 4 1 49.20 78.70 38.33 o 11 4 1 0.02 10.43 37.62 o 12 4 1 6.30 30.40 47.13 o -12 5 1 0.00 1.78 48.16 o -11 5 1 3.46 2.17 41.17 o -10 5 1 161.50 114.55 41.95 o -9 5 1 44.29 28.25 26.33 o -8 5 1 187.83 223.10 38.66 o -7 5 1 53.65 53.12 22.35 o -6 5 1 6.69 -6.14 15.22 o -5 5 1 605.64 614.88 31.57 o -4 5 1 1.83 21.93 11.66 o -3 5 1 55.51 57.69 16.31 o -2 5 1 246.80 303.14 30.64 o -1 5 1 23.23 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10 1 596.66 595.56 67.32 o 4 10 1 161.82 182.07 44.29 o 5 10 1 7.75 16.17 35.44 o 6 10 1 2.89 3.43 37.82 o 7 10 1 8.24 46.90 43.59 o 8 10 1 2.06 39.56 47.93 o -6 11 1 13.45 16.12 45.46 o -5 11 1 32.60 12.11 42.64 o -4 11 1 6.91 53.36 39.87 o -3 11 1 14.90 59.64 36.73 o -2 11 1 16.68 41.05 33.78 o -1 11 1 31.71 21.40 34.43 o 0 11 1 15.25 44.76 45.52 o 1 11 1 35.83 73.78 52.92 o 2 11 1 46.07 63.00 36.81 o 3 11 1 5.50 18.12 33.73 o 4 11 1 67.10 41.40 39.23 o 5 11 1 9.09 55.80 44.92 o 6 11 1 0.09 43.62 51.81 o -4 12 1 0.59 33.69 44.04 o -3 12 1 1.10 8.99 42.62 o -2 12 1 4.58 29.78 58.61 o -1 12 1 2.98 10.62 54.62 o 0 12 1 6.09 18.23 35.87 o 1 12 1 48.87 75.11 61.64 o 2 12 1 37.95 52.54 63.92 o 3 12 1 10.57 49.20 47.19 o -13 0 2 103.05 65.06 64.49 o -12 0 2 182.35 241.44 78.14 o -11 0 2 90.35 40.97 56.52 o -10 0 2 820.24 797.38 66.67 o -9 0 2 273.48 293.43 42.24 o -8 0 2 1862.07 1936.12 260.98 o -7 0 2 206.69 176.49 28.87 o -6 0 2 3470.71 3346.53 433.10 o -5 0 2 2485.06 2117.97 221.24 o -4 0 2 16.69 51.48 14.00 o 3 0 2 12529.61 14547.24 962.74 o 4 0 2 1131.91 1348.66 88.38 o 6 0 2 2080.28 1877.13 281.75 o 7 0 2 263.30 223.60 33.70 o 8 0 2 55.89 58.41 25.35 o 9 0 2 502.16 421.80 48.74 o 10 0 2 571.36 559.84 59.86 o 11 0 2 0.34 -9.35 36.26 o 12 0 2 121.71 113.23 71.69 o -13 1 2 53.20 86.68 51.59 o -12 1 2 5.55 29.55 41.01 o -11 1 2 94.93 125.23 33.18 o -10 1 2 1.20 16.64 26.34 o -9 1 2 1.07 16.42 17.92 o -8 1 2 31.06 21.68 15.47 o -7 1 2 707.94 718.66 37.26 o -6 1 2 176.63 213.76 20.06 o -2 1 2 19297.06 16891.91 1084.85 o -1 1 2 6031.11 5792.71 290.34 o 0 1 2 535.65 534.69 17.90 o 1 1 2 20011.12 18402.05 928.78 o 3 1 2 5614.46 5235.30 271.05 o 4 1 2 482.74 418.12 21.51 o 5 1 2 607.33 558.09 26.89 o 6 1 2 373.34 316.63 24.09 o 7 1 2 690.52 728.13 42.76 o 8 1 2 176.45 283.52 27.74 o 9 1 2 375.58 363.28 32.89 o 10 1 2 1.88 -5.13 21.65 o 11 1 2 4.64 9.50 29.72 o 12 1 2 10.75 30.20 43.41 o -13 2 2 30.42 64.87 61.83 o -12 2 2 1.69 25.50 32.55 o -11 2 2 3.33 3.34 25.94 o -10 2 2 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