#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:07:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181143 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/22/2222285.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_2222285_Fobs loop_ _publ_author_name 'Zhu, Hai-Bin' 'Wang, Hai' 'Li, Lei' _publ_section_title ; 4,4'-Di-4-pyridyl-2,2'-dithiodipyrimidine ; _journal_coeditor_code CV2571 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1588 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 84.228 _cell_angle_beta 74.926 _cell_angle_gamma 72.983 _cell_length_a 9.1060 _cell_length_b 9.3861 _cell_length_c 10.9176 _exptl_crystal_F_000 420.00 _reflns_d_resolution_high 0.7495 _cod_data_source_file cv2571Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 128.98 _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, -z' 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 0 569.87 443.01 3.50 o 2 0 0 6485.44 4491.83 24.97 o 3 0 0 32.14 19.60 0.80 o 4 0 0 737.86 736.61 44.62 o 5 0 0 473.98 437.23 31.66 o 6 0 0 84.23 78.13 2.62 o 7 0 0 50.64 49.98 2.47 o 8 0 0 133.82 124.71 4.61 o 9 0 0 57.69 64.74 3.66 o 10 0 0 7.40 8.43 1.91 o 11 0 0 0.96 2.55 1.43 o -10 1 0 12.46 12.73 2.07 o -9 1 0 8.65 7.79 1.75 o -8 1 0 0.47 0.32 0.80 o -7 1 0 52.16 56.31 3.02 o -6 1 0 82.22 83.59 6.96 o -5 1 0 88.66 79.34 5.67 o -4 1 0 536.22 558.59 28.51 o -3 1 0 49.10 47.14 1.71 o -2 1 0 16635.46 14181.39 451.12 o -1 1 0 1045.88 1166.94 6.52 o 0 1 0 423.94 515.39 3.82 o 1 1 0 191.43 195.02 2.07 o 2 1 0 1616.93 1438.00 5.29 o 3 1 0 18.20 20.36 0.95 o 4 1 0 678.33 637.86 15.11 o 5 1 0 39.43 39.58 1.27 o 6 1 0 9.42 9.84 0.95 o 7 1 0 429.15 414.79 26.09 o 8 1 0 261.49 246.05 16.54 o 9 1 0 0.20 0.95 0.95 o 10 1 0 0.28 -0.48 0.80 o 11 1 0 0.11 1.75 1.27 o -10 2 0 4.87 8.27 2.07 o -9 2 0 18.59 23.07 2.55 o -8 2 0 51.72 57.11 3.34 o -7 2 0 74.83 82.08 3.66 o -6 2 0 28.62 26.23 1.75 o -5 2 0 1.87 1.01 0.72 o -4 2 0 1292.38 1474.24 146.33 o -3 2 0 136.93 142.05 3.02 o -2 2 0 176.11 225.17 6.60 o -1 2 0 1920.37 2097.97 159.15 o 0 2 0 328.69 354.44 46.69 o 1 2 0 28.28 37.38 1.11 o 2 2 0 585.83 582.99 4.93 o 3 2 0 58.80 58.54 1.59 o 4 2 0 9.74 8.44 0.46 o 5 2 0 211.61 197.47 4.67 o 6 2 0 78.44 66.87 1.96 o 7 2 0 240.38 209.51 2.70 o 8 2 0 118.69 110.08 3.98 o 9 2 0 15.08 10.98 1.75 o 10 2 0 0.35 -0.64 0.80 o 11 2 0 0.16 -0.95 0.95 o -10 3 0 5.87 9.23 2.07 o -9 3 0 66.37 86.85 4.77 o -8 3 0 17.42 15.91 2.07 o -7 3 0 1.10 2.23 1.11 o -6 3 0 159.52 146.97 13.92 o -5 3 0 95.88 93.08 8.99 o -4 3 0 4.36 5.20 0.67 o -3 3 0 350.32 354.25 3.87 o 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112.44 4.93 o -4 5 0 3.85 5.07 0.84 o -3 5 0 75.01 73.92 2.19 o -2 5 0 823.37 885.80 88.52 o -1 5 0 1995.93 2201.02 253.40 o 0 5 0 14.71 28.47 1.75 o 1 5 0 557.42 763.22 8.27 o 2 5 0 200.45 262.31 4.93 o 3 5 0 168.41 185.64 4.14 o 4 5 0 348.90 372.22 6.04 o 5 5 0 144.64 135.89 18.45 o 6 5 0 203.67 192.73 24.34 o 7 5 0 173.43 157.26 17.82 o 8 5 0 66.92 59.65 3.50 o 9 5 0 22.79 21.47 2.39 o 10 5 0 29.43 27.84 2.86 o 11 5 0 0.70 0.32 1.27 o -8 6 0 0.04 -1.11 1.27 o -7 6 0 7.92 7.16 1.91 o -6 6 0 20.69 18.77 2.39 o -5 6 0 17.90 18.62 1.45 o -4 6 0 544.28 544.32 6.62 o -3 6 0 537.08 554.40 24.81 o -2 6 0 96.93 93.67 11.21 o -1 6 0 0.80 0.48 0.45 o 0 6 0 6.52 6.20 1.11 o 1 6 0 40.92 36.90 2.23 o 2 6 0 0.01 0.95 0.64 o 3 6 0 118.27 133.62 3.98 o 4 6 0 83.69 83.64 15.11 o 5 6 0 72.37 67.47 11.61 o 6 6 0 195.08 184.04 28.08 o 7 6 0 156.36 138.29 17.02 o 8 6 0 0.01 0.48 0.95 o 9 6 0 0.00 -0.95 0.95 o 10 6 0 27.30 21.16 2.70 o 11 6 0 30.61 29.59 3.18 o -7 7 0 0.05 1.11 1.27 o -6 7 0 0.67 1.27 1.27 o -5 7 0 51.96 50.31 2.39 o -4 7 0 158.40 165.74 9.46 o -3 7 0 10.69 8.49 1.06 o -2 7 0 87.71 88.47 6.92 o -1 7 0 23.24 21.01 3.26 o 0 7 0 427.58 515.07 8.43 o 1 7 0 11.95 10.01 3.02 o 2 7 0 1.59 1.43 0.50 o 3 7 0 17.00 16.29 3.50 o 4 7 0 180.00 165.68 27.92 o 5 7 0 185.59 160.72 26.96 o 6 7 0 44.90 39.10 4.22 o 7 7 0 2.74 2.47 0.79 o 8 7 0 1.94 1.75 0.79 o 9 7 0 35.82 27.84 2.86 o 10 7 0 0.02 0.48 1.11 o 11 7 0 0.00 -0.80 1.11 o -6 8 0 1.89 0.16 1.27 o -5 8 0 0.01 0.48 0.79 o -4 8 0 21.00 17.58 2.70 o -3 8 0 41.92 46.01 7.40 o -2 8 0 32.74 31.83 3.50 o -1 8 0 117.35 125.82 4.77 o 0 8 0 136.20 148.73 5.09 o 1 8 0 13.65 11.77 1.59 o 2 8 0 79.47 80.01 3.66 o 3 8 0 103.16 86.92 16.30 o 4 8 0 379.78 338.39 57.50 o 5 8 0 49.13 46.02 7.32 o 6 8 0 15.42 13.45 2.94 o 7 8 0 5.80 3.46 0.95 o 8 8 0 84.74 76.16 10.90 o 9 8 0 8.33 5.09 1.75 o 10 8 0 1.71 0.48 1.27 o -5 9 0 0.00 -0.31 0.84 o -4 9 0 4.13 4.41 1.18 o -3 9 0 37.44 37.83 4.77 o -2 9 0 98.06 101.81 4.77 o -1 9 0 10.37 16.38 2.23 o 0 9 0 33.05 31.81 2.70 o 1 9 0 105.05 103.40 4.45 o 2 9 0 54.61 55.20 3.34 o 3 9 0 27.10 31.66 2.70 o 4 9 0 111.24 103.83 21.08 o 5 9 0 20.92 20.00 5.49 o 6 9 0 53.60 50.58 7.00 o 7 9 0 21.48 16.60 2.70 o 8 9 0 21.05 19.03 4.85 o 9 9 0 0.02 -0.80 1.11 o 10 9 0 4.53 6.20 2.07 o -4 10 0 8.36 6.04 2.07 o -3 10 0 7.56 6.36 1.75 o -2 10 0 22.23 28.16 2.86 o -1 10 0 35.54 38.18 3.34 o 0 10 0 3.22 1.11 1.27 o 1 10 0 17.97 18.45 2.39 o 2 10 0 12.10 14.16 2.07 o 3 10 0 18.33 21.32 2.39 o 4 10 0 4.65 3.82 1.43 o 5 10 0 3.70 0.32 0.79 o 6 10 0 160.75 139.59 20.76 o 7 10 0 35.64 28.51 2.08 o 8 10 0 0.01 -0.87 0.90 o 9 10 0 17.72 11.29 2.39 o -1 11 0 15.12 17.02 2.55 o 0 11 0 0.16 -0.32 1.27 o 1 11 0 49.88 50.43 3.82 o 2 11 0 6.17 4.61 1.75 o 3 11 0 2.04 3.02 1.59 o 4 11 0 40.06 39.61 3.34 o 5 11 0 26.57 24.97 2.86 o 6 11 0 42.67 34.39 5.65 o 7 11 0 0.19 -0.65 0.84 o 8 11 0 0.05 -0.57 0.95 o -7 -11 1 2.32 1.91 1.01 o -6 -11 1 3.43 3.23 1.11 o -5 -11 1 54.15 44.06 3.50 o -4 -11 1 37.00 42.47 3.50 o -3 -11 1 13.04 10.50 2.07 o -2 -11 1 3.21 1.75 1.43 o -1 -11 1 30.28 28.00 3.02 o 0 -11 1 3.28 1.91 1.43 o 1 -11 1 42.11 38.18 3.50 o -8 -10 1 2.39 1.59 1.43 o -7 -10 1 0.57 2.26 0.95 o -6 -10 1 55.00 53.61 6.04 o -5 -10 1 236.92 210.32 29.67 o -4 -10 1 12.00 13.36 2.07 o -3 -10 1 82.39 73.49 4.14 o -2 -10 1 3.67 5.25 1.59 o -1 -10 1 122.08 121.69 5.25 o 0 -10 1 9.78 10.98 2.07 o 1 -10 1 0.05 -0.48 0.95 o 2 -10 1 5.98 5.73 1.75 o 3 -10 1 38.37 40.09 3.50 o -9 -9 1 7.97 4.61 1.75 o -8 -9 1 14.78 12.25 2.23 o -7 -9 1 41.15 39.54 6.52 o -6 -9 1 92.36 79.84 8.51 o -5 -9 1 33.32 30.48 7.56 o -4 -9 1 6.75 9.65 2.78 o -3 -9 1 0.04 -0.64 0.95 o -2 -9 1 25.19 23.22 2.39 o -1 -9 1 27.36 31.97 2.70 o 0 -9 1 2.62 3.66 1.43 o 1 -9 1 12.15 11.29 1.91 o 2 -9 1 87.78 96.08 4.61 o 3 -9 1 221.13 233.04 7.32 o 4 -9 1 0.40 0.08 0.79 o 5 -9 1 5.66 5.90 1.24 o -10 -8 1 1.69 0.64 1.27 o -9 -8 1 0.98 0.95 1.27 o -8 -8 1 41.14 33.88 3.18 o -7 -8 1 45.13 44.20 4.45 o -6 -8 1 22.64 21.14 1.75 o -5 -8 1 1.60 0.40 0.67 o -4 -8 1 291.16 244.23 39.77 o -3 -8 1 139.65 116.24 14.87 o -2 -8 1 52.01 44.70 2.86 o -1 -8 1 48.97 44.70 2.86 o 0 -8 1 104.83 124.87 4.61 o 1 -8 1 181.98 211.09 6.20 o 2 -8 1 188.80 191.68 6.04 o 3 -8 1 61.23 58.95 4.14 o 4 -8 1 108.35 106.26 3.50 o 5 -8 1 0.71 0.57 0.84 o 6 -8 1 0.14 -0.18 0.72 o -10 -7 1 0.96 0.64 1.43 o -9 -7 1 1.59 1.11 1.11 o -8 -7 1 19.44 17.18 2.23 o -7 -7 1 41.38 38.98 5.81 o -6 -7 1 284.13 267.36 38.42 o -5 -7 1 332.07 297.96 52.81 o -4 -7 1 15.32 18.30 3.98 o -3 -7 1 3.91 4.03 0.72 o -2 -7 1 43.51 52.77 6.52 o -1 -7 1 35.70 34.31 5.25 o 0 -7 1 334.77 395.45 7.48 o 1 -7 1 84.56 93.53 3.82 o 2 -7 1 0.13 7.65 7.24 o 3 -7 1 0.25 -0.17 1.03 o 4 -7 1 56.56 57.02 2.47 o 5 -7 1 16.05 14.65 1.46 o 6 -7 1 3.88 4.30 1.35 o 7 -7 1 0.52 1.91 1.59 o -11 -6 1 0.51 0.16 1.27 o -10 -6 1 4.18 1.75 1.59 o -9 -6 1 19.41 15.11 2.23 o -8 -6 1 0.52 1.11 1.11 o -7 -6 1 82.21 75.53 12.01 o -6 -6 1 363.53 348.70 47.88 o -5 -6 1 101.15 92.64 18.21 o -4 -6 1 22.47 17.61 4.22 o 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-4 1 49.99 38.50 2.55 o -6 -4 1 27.53 25.48 2.07 o -5 -4 1 2.99 2.64 0.50 o -4 -4 1 352.10 362.87 49.47 o -3 -4 1 1402.76 1547.13 249.02 o -2 -4 1 847.16 900.87 160.34 o -1 -4 1 927.02 1011.26 172.59 o 0 -4 1 903.09 939.76 137.99 o 1 -4 1 1491.12 1528.41 174.90 o 2 -4 1 148.99 132.03 8.19 o 3 -4 1 0.02 0.24 0.34 o 4 -4 1 8.69 7.88 0.80 o 5 -4 1 37.52 33.79 2.15 o 6 -4 1 47.31 50.75 5.25 o 7 -4 1 5.62 6.28 1.35 o 8 -4 1 6.55 6.20 1.59 o 9 -4 1 3.85 7.64 1.91 o -10 -3 1 25.60 33.40 2.86 o -9 -3 1 178.56 180.54 5.89 o -8 -3 1 108.26 106.58 4.29 o -7 -3 1 49.47 50.11 2.86 o -6 -3 1 214.32 200.86 8.35 o -5 -3 1 698.32 745.00 38.97 o -4 -3 1 0.13 0.08 0.22 o -3 -3 1 0.39 1.59 0.34 o -2 -3 1 194.92 203.32 31.73 o -1 -3 1 16002.75 14535.53 1640.33 o 0 -3 1 799.19 774.96 97.83 o 1 -3 1 65.54 74.72 6.52 o 2 -3 1 0.37 0.24 0.22 o 3 -3 1 483.71 563.01 4.89 o 4 -3 1 108.54 124.11 11.93 o 5 -3 1 1.68 1.38 0.50 o 6 -3 1 22.95 22.52 1.35 o 7 -3 1 2.23 2.39 0.72 o 8 -3 1 7.74 8.43 1.59 o 9 -3 1 33.55 38.02 3.18 o 10 -3 1 8.64 12.25 2.23 o -11 -2 1 4.64 3.82 1.59 o -10 -2 1 13.29 11.93 2.07 o -9 -2 1 11.43 12.25 1.75 o -8 -2 1 6.66 5.25 1.27 o -7 -2 1 15.26 12.09 1.43 o -6 -2 1 137.14 125.35 5.17 o -5 -2 1 32.61 24.24 0.99 o -4 -2 1 13.27 14.79 0.72 o -3 -2 1 334.62 321.52 18.61 o -2 -2 1 3679.68 3456.28 235.50 o -1 -2 1 15072.69 12153.37 1683.20 o 0 -2 1 1724.10 2219.67 10.50 o 1 -2 1 2905.32 3017.87 96.95 o 2 -2 1 18.57 29.43 0.95 o 3 -2 1 1697.51 1777.15 108.01 o 4 -2 1 1.62 2.57 0.80 o 5 -2 1 302.80 289.75 37.94 o 6 -2 1 70.00 61.98 5.49 o 7 -2 1 260.68 237.58 28.71 o 8 -2 1 20.13 29.43 2.39 o 9 -2 1 2.17 0.95 1.11 o 10 -2 1 0.00 0.32 1.11 o -11 -1 1 0.79 0.32 1.27 o -10 -1 1 5.68 2.86 1.43 o -9 -1 1 1.17 0.80 0.95 o -8 -1 1 12.31 18.13 1.91 o -7 -1 1 226.07 241.31 5.57 o -6 -1 1 55.62 50.98 5.17 o -5 -1 1 167.14 163.25 10.58 o -4 -1 1 60.70 50.84 0.91 o -3 -1 1 133.98 127.35 3.13 o -2 -1 1 36.30 45.87 0.79 o -1 -1 1 28.89 29.75 0.80 o 0 -1 1 3745.57 4044.21 23.38 o 1 -1 1 967.14 1037.14 6.36 o 2 -1 1 3315.61 3112.94 425.20 o 3 -1 1 1.01 0.32 0.22 o 4 -1 1 26.33 29.00 1.47 o 5 -1 1 2.92 2.20 0.33 o 6 -1 1 231.01 229.77 12.51 o 7 -1 1 217.36 188.03 15.91 o 8 -1 1 4.28 2.23 1.11 o 9 -1 1 0.11 1.91 1.11 o 10 -1 1 0.03 1.27 1.11 o 11 -1 1 0.95 1.43 1.27 o -11 0 1 0.00 0.00 1.27 o -10 0 1 18.48 21.47 2.70 o -9 0 1 40.06 47.24 3.34 o -8 0 1 14.55 17.34 1.91 o -7 0 1 231.80 238.91 29.91 o -6 0 1 31.25 28.25 1.14 o -5 0 1 81.05 70.04 9.94 o -4 0 1 1090.66 1045.84 139.43 o -3 0 1 52.67 46.17 6.28 o -2 0 1 9937.02 9415.23 1023.46 o 0 0 1 827.53 644.55 6.20 o 1 0 1 1361.43 1063.39 6.20 o 2 0 1 1526.15 1189.53 7.00 o 3 0 1 157.45 154.46 2.70 o 4 0 1 86.07 96.31 7.16 o 5 0 1 495.91 417.29 15.61 o 6 0 1 245.33 209.34 8.25 o 7 0 1 80.39 83.79 3.98 o 8 0 1 5.88 5.25 1.27 o 9 0 1 12.57 16.23 2.07 o 10 0 1 5.52 6.52 1.59 o 11 0 1 3.33 3.66 1.59 o -10 1 1 12.99 15.75 2.39 o -9 1 1 72.79 69.99 4.14 o -8 1 1 35.23 35.00 2.70 o -7 1 1 21.71 18.93 1.91 o -6 1 1 171.86 180.93 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