#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/19/2221981.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_2221981_Fobs loop_ _publ_author_name 'Ji, Jun-Feng' 'Li, Lei' 'Zhu, Hai-Bin' _publ_section_title ; 4,4'-Di-3-pyridyl-2,2'-dithiodipyrimidine ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1253 _journal_volume 65 _journal_year 2009 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 115.034 _cell_angle_gamma 90.000 _cell_length_a 19.4797 _cell_length_b 5.4192 _cell_length_c 17.9790 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.7520 _[local]_cod_data_source_file cv2555Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 090416a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 232.01 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 0 170.27 209.23 5.99 o 4 0 0 33141.85 28692.94 209.63 o 6 0 0 407.66 443.23 15.37 o 8 0 0 834.75 764.76 58.70 o 10 0 0 92.44 85.36 6.38 o 12 0 0 499.28 469.55 35.94 o 14 0 0 494.32 444.48 26.85 o 16 0 0 2348.92 2277.29 178.29 o 18 0 0 579.64 584.38 32.74 o 20 0 0 274.39 265.34 24.76 o 22 0 0 52.08 59.50 16.17 o 1 1 0 1188.05 992.78 30.15 o 3 1 0 703.50 750.43 27.59 o 5 1 0 1392.85 1521.98 60.79 o 7 1 0 835.05 945.54 58.68 o 9 1 0 919.71 918.39 44.75 o 11 1 0 1103.97 1111.67 43.69 o 13 1 0 633.67 624.10 21.17 o 15 1 0 5.15 0.66 3.50 o 17 1 0 102.74 91.79 8.30 o 19 1 0 250.20 241.19 13.00 o 21 1 0 32.71 35.74 9.53 o 0 2 0 3916.51 3671.00 39.93 o 2 2 0 194.54 160.39 5.35 o 4 2 0 1300.27 1279.42 25.14 o 6 2 0 412.26 572.73 29.99 o 8 2 0 296.94 351.80 22.87 o 10 2 0 514.39 559.39 40.00 o 12 2 0 1239.26 1199.41 84.02 o 14 2 0 1.04 5.50 3.60 o 16 2 0 4.80 7.38 4.60 o 18 2 0 209.85 200.13 12.25 o 20 2 0 1.65 1.33 4.84 o 22 2 0 10.62 0.97 6.99 o 1 3 0 7531.64 6967.14 50.04 o 3 3 0 225.44 204.37 5.73 o 5 3 0 3.05 8.54 1.88 o 7 3 0 13.53 18.45 3.00 o 9 3 0 496.17 491.88 41.78 o 11 3 0 397.10 374.75 27.61 o 13 3 0 346.78 373.31 24.18 o 15 3 0 482.01 482.63 36.16 o 17 3 0 148.21 149.61 11.20 o 19 3 0 30.37 38.04 7.86 o 21 3 0 9.34 9.98 10.38 o 0 4 0 225.07 208.55 8.27 o 2 4 0 112.25 100.26 5.41 o 4 4 0 53.02 58.67 4.59 o 6 4 0 11.21 9.19 2.57 o 8 4 0 32.17 32.30 4.31 o 10 4 0 74.35 79.46 11.99 o 12 4 0 180.70 179.80 18.73 o 14 4 0 37.00 46.97 11.12 o 16 4 0 0.09 3.02 5.58 o 18 4 0 1.73 0.47 6.19 o 1 5 0 176.62 181.29 8.20 o 3 5 0 77.11 70.56 5.80 o 5 5 0 94.40 101.03 12.61 o 7 5 0 64.31 55.77 6.81 o 9 5 0 9.35 3.42 4.03 o 11 5 0 11.89 16.15 5.52 o 13 5 0 161.27 154.56 15.44 o 15 5 0 57.71 45.82 8.62 o 0 6 0 16.81 18.97 9.58 o 2 6 0 180.67 225.07 15.17 o 4 6 0 98.91 116.89 12.38 o 6 6 0 11.39 8.56 5.99 o 8 6 0 0.07 -1.70 5.06 o 10 6 0 143.88 135.59 11.50 o 12 6 0 76.26 84.69 11.80 o -23 1 1 13.78 16.77 12.18 o -21 1 1 17.21 22.06 8.19 o -19 1 1 227.58 189.42 11.57 o -17 1 1 74.50 77.33 7.76 o -15 1 1 3716.56 3666.26 188.69 o -13 1 1 207.65 181.72 9.87 o -11 1 1 1279.69 1142.14 49.88 o -9 1 1 1042.82 1055.14 52.48 o -7 1 1 1513.85 1675.45 108.44 o -5 1 1 3307.32 3524.18 238.52 o -3 1 1 3823.61 3922.84 169.53 o -1 1 1 170.22 186.11 4.37 o 1 1 1 11115.43 10358.37 149.89 o 3 1 1 38112.02 37187.57 869.56 o 5 1 1 1291.07 1326.59 48.42 o 7 1 1 717.88 756.62 32.95 o 9 1 1 2012.29 1901.20 134.80 o 11 1 1 92.78 76.10 5.69 o 13 1 1 1399.29 1341.10 92.79 o 15 1 1 649.38 606.68 36.08 o 17 1 1 17.50 15.66 5.28 o 19 1 1 308.87 328.70 15.22 o 21 1 1 2.77 4.24 6.65 o -22 2 1 14.48 8.06 7.59 o -20 2 1 18.08 10.99 5.49 o -18 2 1 124.03 117.86 9.98 o -16 2 1 358.64 394.01 38.85 o -14 2 1 245.34 254.91 11.44 o -12 2 1 1045.82 1054.38 91.39 o -10 2 1 559.82 529.38 32.62 o -8 2 1 510.85 549.48 37.29 o -6 2 1 78.31 71.43 3.78 o -4 2 1 536.12 579.55 15.72 o -2 2 1 5225.72 4671.21 84.58 o 0 2 1 2868.36 2426.39 18.13 o 2 2 1 582.01 549.05 21.74 o 4 2 1 13341.48 13793.95 250.54 o 6 2 1 0.08 -0.01 1.82 o 8 2 1 1827.07 1981.66 101.48 o 10 2 1 0.08 0.40 2.67 o 12 2 1 1038.13 1054.47 106.05 o 14 2 1 322.58 317.44 14.87 o 16 2 1 71.59 78.07 8.80 o 18 2 1 172.61 170.36 11.80 o 20 2 1 39.54 39.95 8.09 o 22 2 1 7.93 -2.00 9.98 o -21 3 1 5.24 8.59 10.38 o -19 3 1 16.99 18.60 7.54 o -17 3 1 17.76 17.30 5.36 o -15 3 1 18.04 17.23 5.38 o -13 3 1 30.81 24.19 4.53 o -11 3 1 63.79 57.56 9.65 o -9 3 1 10.58 15.36 3.83 o -7 3 1 355.52 364.50 23.75 o -5 3 1 220.73 249.40 11.44 o -3 3 1 530.93 562.43 20.83 o -1 3 1 1334.23 1380.10 20.81 o 1 3 1 119.75 133.66 4.97 o 3 3 1 1241.01 1382.77 38.85 o 5 3 1 218.26 240.69 7.41 o 7 3 1 144.43 174.37 13.30 o 9 3 1 28.85 36.35 4.86 o 11 3 1 0.19 1.20 2.63 o 13 3 1 70.27 61.96 6.20 o 15 3 1 4.01 4.02 4.24 o 17 3 1 14.18 16.09 5.78 o 19 3 1 31.57 34.06 7.86 o -18 4 1 4.55 14.95 7.47 o -16 4 1 95.04 102.65 12.76 o -14 4 1 107.87 126.12 13.63 o -12 4 1 557.87 558.40 55.10 o -10 4 1 834.49 804.81 79.06 o -8 4 1 7.55 13.59 3.30 o -6 4 1 68.09 78.14 4.61 o -4 4 1 0.04 1.49 1.88 o -2 4 1 266.12 245.69 7.10 o 0 4 1 1586.23 1495.60 14.86 o 2 4 1 1335.47 1350.98 46.43 o 4 4 1 252.65 244.34 10.75 o 6 4 1 161.08 155.40 6.41 o 8 4 1 4.17 2.39 2.66 o 10 4 1 375.36 367.45 12.94 o 12 4 1 138.19 151.20 14.78 o 14 4 1 233.90 267.96 27.06 o 16 4 1 163.53 160.25 14.96 o 18 4 1 0.21 5.38 6.81 o -17 5 1 76.55 82.46 18.77 o -15 5 1 6.04 10.07 5.78 o -13 5 1 52.65 68.36 11.03 o -11 5 1 18.68 20.27 5.71 o -9 5 1 124.37 122.06 19.89 o -7 5 1 176.00 161.06 9.70 o -5 5 1 44.80 42.25 5.83 o -3 5 1 275.06 282.36 10.01 o -1 5 1 299.98 320.16 12.37 o 1 5 1 363.81 368.65 11.29 o 3 5 1 282.35 290.11 15.75 o 5 5 1 0.10 0.05 2.36 o 7 5 1 18.34 14.34 4.51 o 9 5 1 28.19 16.43 5.14 o 11 5 1 11.62 8.41 4.74 o 13 5 1 123.99 141.12 11.75 o 15 5 1 107.31 114.14 12.01 o -12 6 1 0.42 -1.08 4.99 o -10 6 1 26.04 20.57 6.43 o -8 6 1 13.32 12.58 5.45 o -6 6 1 70.65 71.26 8.34 o -4 6 1 29.69 32.11 7.95 o -2 6 1 216.71 213.72 14.53 o 0 6 1 24.55 19.98 6.67 o 2 6 1 9.49 8.30 5.56 o 4 6 1 7.38 3.19 5.36 o 6 6 1 1.53 -0.20 4.85 o 8 6 1 0.21 0.07 5.29 o 10 6 1 0.00 2.78 6.29 o 12 6 1 5.49 1.20 6.56 o -3 7 1 2.79 4.79 10.18 o -1 7 1 30.33 34.94 13.78 o 1 7 1 11.26 9.18 10.38 o 3 7 1 37.32 45.52 14.18 o 5 7 1 70.39 53.71 16.17 o -22 0 2 32.56 21.16 11.38 o -20 0 2 295.74 279.51 24.16 o -18 0 2 317.60 307.86 23.16 o -16 0 2 156.70 146.70 10.31 o -14 0 2 853.63 841.27 47.52 o -12 0 2 3865.49 3770.59 168.01 o -10 0 2 732.92 685.27 46.72 o -8 0 2 5117.00 5147.13 344.20 o -6 0 2 168.66 162.98 5.83 o -4 0 2 3171.82 3350.16 30.15 o -2 0 2 25714.89 21710.33 169.90 o 0 0 2 1932.10 1954.99 19.17 o 2 0 2 655.17 687.60 13.98 o 4 0 2 29533.22 25140.54 188.47 o 6 0 2 213.20 224.81 12.18 o 8 0 2 973.72 1108.47 29.95 o 10 0 2 92.31 99.03 11.58 o 12 0 2 2146.34 2226.52 51.31 o 14 0 2 817.32 779.52 55.50 o 16 0 2 2635.25 2744.61 67.28 o 18 0 2 14.91 13.58 9.98 o 20 0 2 283.75 257.15 25.76 o -23 1 2 9.67 14.18 8.18 o -21 1 2 0.00 -1.76 6.69 o -19 1 2 3.57 0.06 3.79 o -17 1 2 111.65 95.89 8.14 o -15 1 2 46.06 45.93 5.85 o -13 1 2 1543.85 1523.43 63.46 o -11 1 2 2665.93 2736.03 98.50 o -9 1 2 22.34 31.75 2.67 o -7 1 2 137.45 142.17 11.82 o -5 1 2 555.90 610.84 43.31 o -3 1 2 8869.33 8012.10 322.09 o -1 1 2 21326.26 17565.66 464.99 o 1 1 2 1256.10 1397.14 24.29 o 3 1 2 53828.73 52252.21 715.66 o 5 1 2 2499.61 2872.89 66.47 o 7 1 2 1387.68 1596.88 48.30 o 9 1 2 624.80 680.61 25.76 o 11 1 2 326.49 299.95 17.35 o 13 1 2 146.98 146.09 11.15 o 15 1 2 14.71 10.64 4.26 o 17 1 2 16.16 21.11 5.74 o 19 1 2 250.21 256.60 17.92 o 21 1 2 4.63 0.48 7.29 o -22 2 2 20.48 18.73 6.74 o -20 2 2 3.49 1.77 4.88 o -18 2 2 0.01 0.51 4.06 o -16 2 2 424.25 437.83 25.03 o -14 2 2 1018.80 1019.67 100.90 o -12 2 2 2723.12 2777.92 243.80 o -10 2 2 22.44 19.57 3.08 o -8 2 2 131.32 128.30 7.21 o -6 2 2 23.10 29.40 2.77 o -4 2 2 745.41 753.55 22.59 o -2 2 2 753.44 735.83 15.22 o 0 2 2 869.15 930.50 22.17 o 2 2 2 288.78 256.57 12.28 o 4 2 2 10759.27 11401.75 199.95 o 6 2 2 579.13 679.28 20.86 o 8 2 2 127.07 173.29 12.14 o 10 2 2 932.38 968.83 62.75 o 12 2 2 399.23 396.13 28.05 o 14 2 2 0.05 1.86 3.38 o 16 2 2 107.52 100.24 9.18 o 18 2 2 6.91 9.11 5.56 o 20 2 2 24.43 21.26 6.95 o -21 3 2 12.00 9.94 7.05 o -19 3 2 7.84 6.49 6.56 o -17 3 2 28.16 19.71 6.76 o -15 3 2 703.44 782.48 85.85 o -13 3 2 410.10 491.95 49.94 o -11 3 2 309.38 307.99 14.06 o -9 3 2 1408.49 1406.20 109.51 o -7 3 2 1035.15 982.36 54.23 o -5 3 2 56.19 62.44 3.41 o -3 3 2 2640.38 2704.60 69.25 o -1 3 2 835.91 753.52 10.04 o 1 3 2 1883.89 1592.18 36.54 o 3 3 2 2828.47 2818.60 92.01 o 5 3 2 295.17 300.61 8.42 o 7 3 2 375.88 449.41 25.83 o 9 3 2 15.42 15.30 3.95 o 11 3 2 329.45 323.44 12.72 o 13 3 2 496.78 546.03 31.15 o 15 3 2 516.34 561.17 29.52 o 17 3 2 105.83 115.66 10.66 o 19 3 2 4.08 4.58 5.41 o -20 4 2 23.08 23.76 12.78 o -18 4 2 14.46 10.63 6.86 o -16 4 2 176.00 152.04 14.47 o -14 4 2 190.51 195.40 27.04 o -12 4 2 54.83 61.22 9.96 o -10 4 2 31.44 31.09 5.49 o -8 4 2 19.03 27.90 5.63 o -6 4 2 33.58 33.98 3.38 o -4 4 2 111.39 111.72 5.70 o -2 4 2 25.28 30.88 3.18 o 0 4 2 134.72 121.81 5.12 o 2 4 2 653.53 661.04 31.90 o 4 4 2 269.55 266.41 9.28 o 6 4 2 1.39 2.39 2.48 o 8 4 2 54.83 40.01 5.60 o 10 4 2 5.53 4.54 3.12 o 12 4 2 9.56 16.04 6.60 o 14 4 2 44.60 43.36 6.54 o 16 4 2 10.45 9.77 5.58 o 18 4 2 19.33 8.19 10.38 o -17 5 2 14.33 14.77 10.18 o -15 5 2 65.86 77.84 9.68 o -13 5 2 89.43 111.09 10.35 o -11 5 2 0.06 0.63 3.99 o -9 5 2 75.14 72.12 7.59 o -7 5 2 132.12 139.43 11.22 o -5 5 2 4.44 5.30 3.69 o -3 5 2 0.36 -0.60 2.56 o -1 5 2 209.18 221.20 10.56 o 1 5 2 447.94 446.04 12.30 o 3 5 2 112.64 108.23 8.20 o 5 5 2 0.14 1.03 2.42 o 7 5 2 2.31 -1.12 2.81 o 9 5 2 35.54 31.80 6.33 o 11 5 2 98.29 101.53 9.89 o 13 5 2 58.97 45.49 8.04 o 15 5 2 7.94 10.15 6.23 o -12 6 2 55.13 64.24 11.36 o -10 6 2 31.55 34.56 9.24 o -8 6 2 55.98 66.56 10.23 o -6 6 2 40.15 38.76 8.66 o -4 6 2 104.17 113.20 11.93 o -2 6 2 61.20 71.05 10.00 o 0 6 2 69.38 83.45 14.97 o 2 6 2 245.23 346.60 27.35 o 4 6 2 92.82 123.58 17.97 o 6 6 2 58.90 65.80 10.38 o 8 6 2 14.13 5.68 6.45 o 10 6 2 38.59 48.16 10.66 o -5 7 2 8.32 1.20 8.98 o -3 7 2 7.42 12.98 10.18 o -1 7 2 31.86 37.14 14.37 o 1 7 2 1.80 7.79 10.58 o 3 7 2 10.46 8.78 10.98 o -23 1 3 143.19 143.87 30.65 o -21 1 3 48.43 53.37 7.74 o -19 1 3 51.18 51.95 7.11 o -17 1 3 136.23 150.48 9.28 o -15 1 3 352.52 318.73 15.41 o -13 1 3 131.78 106.19 5.49 o -11 1 3 4667.09 4762.21 149.45 o -9 1 3 2770.43 2936.30 102.21 o -7 1 3 1120.39 1157.01 49.88 o -5 1 3 27.50 38.84 3.95 o -3 1 3 653.01 618.65 46.43 o -1 1 3 3518.47 3500.22 92.90 o 1 1 3 48588.41 46094.61 1300.00 o 3 1 3 4091.99 4934.53 107.73 o 5 1 3 341.85 465.76 27.55 o 7 1 3 11635.05 13766.91 393.01 o 9 1 3 0.23 -1.19 2.75 o 11 1 3 705.39 720.51 21.10 o 13 1 3 862.03 905.91 25.48 o 15 1 3 332.18 305.70 14.08 o 17 1 3 339.72 358.00 15.41 o 19 1 3 117.59 118.04 13.67 o -22 2 3 47.17 34.83 9.39 o -20 2 3 29.56 14.62 5.66 o -18 2 3 109.49 104.26 9.03 o -16 2 3 391.99 365.68 36.12 o -14 2 3 292.46 317.20 31.42 o -12 2 3 4370.64 4441.39 331.13 o -10 2 3 837.72 923.07 80.72 o -8 2 3 1517.79 1609.79 128.15 o -6 2 3 17.09 18.83 2.12 o -4 2 3 2259.01 2348.42 70.78 o -2 2 3 194.28 222.25 4.72 o 0 2 3 3062.34 2884.72 64.67 o 2 2 3 586.89 532.39 17.58 o 4 2 3 1266.29 1122.08 14.58 o 6 2 3 1767.30 1696.30 51.45 o 8 2 3 1236.80 1396.41 49.70 o 10 2 3 380.69 367.04 18.24 o 12 2 3 1133.24 1167.83 61.21 o 14 2 3 90.70 94.66 10.88 o 16 2 3 226.87 237.87 12.87 o 18 2 3 99.48 102.41 10.28 o 20 2 3 15.58 13.32 8.24 o -21 3 3 12.23 20.17 8.47 o -19 3 3 0.07 1.65 5.26 o -17 3 3 38.06 31.80 7.89 o -15 3 3 57.66 54.61 8.82 o -13 3 3 122.37 136.74 13.00 o -11 3 3 0.34 -0.22 2.68 o -9 3 3 390.45 422.69 33.37 o -7 3 3 1044.81 1121.05 63.57 o -5 3 3 928.59 1003.78 25.92 o -3 3 3 119.40 116.86 4.65 o -1 3 3 25.05 21.56 2.23 o 1 3 3 7.12 6.64 1.82 o 3 3 3 42.90 38.38 3.16 o 5 3 3 278.57 271.37 8.78 o 7 3 3 39.06 39.41 5.10 o 9 3 3 4.28 1.27 2.99 o 11 3 3 23.92 21.82 4.99 o 13 3 3 128.38 109.87 9.21 o 15 3 3 16.59 18.16 5.74 o 17 3 3 3.65 6.58 5.41 o 19 3 3 19.94 13.46 8.19 o -20 4 3 54.67 41.33 14.57 o -18 4 3 48.38 33.11 10.48 o -16 4 3 142.06 123.38 13.06 o -14 4 3 462.73 527.08 70.35 o -12 4 3 299.20 339.11 28.68 o -10 4 3 303.52 315.91 32.44 o -8 4 3 112.44 103.07 10.91 o -6 4 3 51.48 45.28 5.15 o -4 4 3 209.60 205.76 8.77 o -2 4 3 188.61 196.18 6.34 o 0 4 3 2474.53 2334.92 35.42 o 2 4 3 450.24 406.33 24.09 o 4 4 3 330.64 295.02 9.56 o 6 4 3 868.05 850.83 37.67 o 8 4 3 39.92 20.99 4.87 o 10 4 3 151.67 148.69 9.68 o 12 4 3 2.03 4.95 3.71 o 14 4 3 139.88 161.81 18.24 o 16 4 3 151.63 144.06 24.69 o -17 5 3 3.94 -4.39 7.39 o -15 5 3 1.67 -0.12 4.75 o -13 5 3 117.68 152.65 16.07 o -11 5 3 250.89 295.18 19.36 o -9 5 3 250.19 267.53 20.42 o -7 5 3 0.04 2.08 3.36 o -5 5 3 9.46 8.68 4.07 o -3 5 3 157.94 162.41 14.70 o -1 5 3 332.14 329.15 12.67 o 1 5 3 5.37 8.80 4.13 o 3 5 3 213.63 239.94 11.56 o 5 5 3 282.75 290.07 12.68 o 7 5 3 63.18 65.27 8.67 o 9 5 3 0.14 -3.00 3.00 o 11 5 3 55.20 50.27 8.06 o 13 5 3 48.30 50.06 8.53 o 15 5 3 30.78 38.88 8.38 o -14 6 3 2.65 1.20 8.39 o -12 6 3 0.39 -0.39 6.08 o -10 6 3 14.60 18.12 7.90 o -8 6 3 47.02 38.60 8.75 o -6 6 3 141.94 140.64 13.39 o -4 6 3 90.16 94.81 11.50 o -2 6 3 24.13 22.25 8.09 o 0 6 3 15.23 10.07 7.59 o 2 6 3 13.97 12.18 9.38 o 4 6 3 0.04 -2.80 6.59 o 6 6 3 1.25 2.20 5.42 o 8 6 3 0.48 -4.53 5.18 o 10 6 3 5.60 -1.28 5.60 o -5 7 3 0.01 6.99 10.18 o -3 7 3 13.64 3.59 9.58 o -1 7 3 14.72 12.78 10.78 o 1 7 3 54.11 68.88 16.97 o 3 7 3 94.16 108.41 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