#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/62/2236295.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_2236295_Fobs loop_ _publ_author_name 'Bardajee, Ghasem Rezanejade' 'Lough, Alan J.' 'Winnik, Mitchell A.' _publ_section_title ; 5,6-Dimethylpyrazine-2,3-dicarbonitrile ; _journal_coeditor_code HB6967 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3220 _journal_volume 68 _journal_year 2012 _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 130.151 _cell_angle_gamma 90.000 _cell_length_a 24.1832 _cell_length_b 9.2100 _cell_length_c 18.7607 _exptl_crystal_F_000 1312.00 _reflns_d_resolution_high 0.7692 _[local]_cod_data_source_file hb6967Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mo_d12219_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 620.17 _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 0 169.90 62.26 7.80 o 4 0 0 108802.96 104877.16 1655.38 o 8 0 0 571.41 453.52 9.99 o 10 0 0 253.73 276.33 9.29 o 12 0 0 37.00 43.17 6.50 o 14 0 0 87.70 96.54 7.00 o 16 0 0 5477.05 5365.49 96.14 o 18 0 0 197.88 167.30 23.39 o 20 0 0 3603.84 3583.79 105.04 o 22 0 0 26.80 31.08 15.59 o 24 0 0 55.99 19.49 15.59 o 1 1 0 19118.64 19083.54 622.62 o 3 1 0 8550.84 8357.95 110.13 o 5 1 0 4440.35 4443.66 45.97 o 7 1 0 1427.17 1529.46 21.29 o 9 1 0 3905.94 4001.53 48.57 o 11 1 0 1108.36 1312.59 22.49 o 13 1 0 365.78 405.75 9.19 o 15 1 0 180.36 192.48 7.10 o 17 1 0 1042.15 906.64 27.48 o 19 1 0 174.79 152.51 14.99 o 21 1 0 339.91 284.22 38.88 o 23 1 0 210.58 215.97 19.29 o 0 2 0 1.02 7.80 3.90 o 2 2 0 3.38 8.89 7.80 o 4 2 0 4909.12 4681.01 78.35 o 6 2 0 31.83 38.88 7.80 o 8 2 0 206.27 286.02 8.29 o 10 2 0 5.07 1.00 3.40 o 12 2 0 550.47 538.37 10.59 o 14 2 0 0.02 2.90 2.60 o 16 2 0 10.80 13.39 5.70 o 18 2 0 11.24 7.80 11.69 o 20 2 0 97.44 50.57 15.59 o 22 2 0 1.51 -15.59 15.59 o 1 3 0 192.03 213.97 8.29 o 3 3 0 5574.23 5741.96 96.34 o 5 3 0 11068.58 12130.42 199.48 o 7 3 0 3013.79 3079.30 43.37 o 9 3 0 537.11 521.48 19.49 o 11 3 0 4221.74 4327.83 74.15 o 13 3 0 3163.21 2920.50 56.37 o 15 3 0 1293.68 1276.71 31.58 o 17 3 0 93.23 100.44 12.19 o 19 3 0 135.40 151.81 23.39 o 21 3 0 416.06 439.73 34.98 o 23 3 0 20.07 38.88 19.49 o 0 4 0 44.80 11.69 11.69 o 2 4 0 30.93 28.78 7.80 o 4 4 0 3202.70 4226.50 74.25 o 6 4 0 200.23 198.48 9.29 o 8 4 0 7757.53 8054.84 182.89 o 10 4 0 327.29 326.90 19.49 o 12 4 0 4154.91 4007.93 105.04 o 14 4 0 341.26 326.90 19.49 o 16 4 0 111.29 96.84 29.18 o 18 4 0 10.16 3.90 11.69 o 20 4 0 4636.88 4891.29 136.22 o 22 4 0 28.85 15.59 19.49 o 1 5 0 914.51 1019.87 48.67 o 3 5 0 3653.14 3679.33 147.91 o 5 5 0 3286.53 3474.06 124.52 o 7 5 0 144.63 147.71 9.69 o 9 5 0 674.24 552.86 17.49 o 11 5 0 951.52 867.77 34.98 o 13 5 0 465.24 439.73 27.28 o 15 5 0 60.43 73.95 11.69 o 17 5 0 12.88 3.90 8.29 o 19 5 0 253.91 212.77 17.69 o 21 5 0 161.49 128.42 23.39 o 0 6 0 1.42 0.00 7.80 o 2 6 0 53.58 49.37 8.29 o 4 6 0 974.98 990.39 24.78 o 6 6 0 19.21 20.09 7.80 o 8 6 0 59.51 41.67 6.50 o 10 6 0 14.71 19.49 3.70 o 12 6 0 184.92 190.68 19.49 o 14 6 0 3.38 0.00 11.69 o 16 6 0 0.99 -3.90 11.69 o 18 6 0 35.81 27.28 10.99 o 20 6 0 2.23 3.90 15.59 o 1 7 0 1428.13 1303.10 68.06 o 3 7 0 148.60 113.03 10.99 o 5 7 0 144.07 144.01 12.19 o 7 7 0 1855.93 1793.69 71.96 o 9 7 0 1460.92 1236.44 31.08 o 11 7 0 322.99 277.53 12.99 o 13 7 0 6.02 23.39 11.69 o 15 7 0 130.27 144.01 23.39 o 17 7 0 301.69 330.80 27.28 o 19 7 0 96.61 91.84 13.79 o 0 8 0 45293.91 43897.14 1015.57 o 2 8 0 43.33 91.94 27.28 o 4 8 0 4626.37 4456.25 83.85 o 6 8 0 109.60 120.23 15.59 o 8 8 0 7.50 7.00 6.50 o 10 8 0 17.07 10.09 7.80 o 12 8 0 1.94 -11.69 11.69 o 14 8 0 1.90 -11.69 11.69 o 16 8 0 1225.49 1533.16 62.26 o 1 9 0 602.42 588.74 54.47 o 3 9 0 817.73 787.81 25.98 o 5 9 0 748.56 770.53 25.98 o 7 9 0 57.77 72.56 17.49 o 9 9 0 116.55 105.04 12.19 o 11 9 0 147.88 155.70 23.39 o 13 9 0 156.55 221.76 27.28 o 15 9 0 10.78 -7.80 15.59 o 0 10 0 2.28 0.00 11.69 o 2 10 0 17.76 24.48 9.29 o 4 10 0 4.12 -5.80 8.29 o 6 10 0 19.59 26.08 9.29 o 8 10 0 3.38 2.00 8.29 o 10 10 0 4.73 11.69 15.59 o 12 10 0 23.86 19.49 15.59 o 1 11 0 49.07 38.08 12.19 o 3 11 0 96.00 91.44 13.79 o 5 11 0 503.47 607.33 25.98 o 7 11 0 330.50 374.17 21.49 o 9 11 0 54.58 50.17 12.19 o -23 1 1 68.42 59.46 13.79 o -21 1 1 161.66 181.49 16.49 o -19 1 1 339.79 365.77 19.29 o -17 1 1 195.91 212.47 13.79 o -15 1 1 86.65 75.65 4.60 o -13 1 1 177.88 176.69 10.69 o -11 1 1 157.25 171.19 8.29 o -9 1 1 2228.53 2203.24 32.88 o -7 1 1 7293.08 7316.19 98.14 o -5 1 1 3214.81 3175.44 43.37 o -3 1 1 8450.10 7756.42 125.22 o -1 1 1 19077.06 18041.88 453.32 o 1 1 1 6280.82 5901.06 96.34 o 3 1 1 5182.46 4818.13 50.47 o 5 1 1 8777.08 9015.74 103.64 o 7 1 1 4037.02 4151.74 40.48 o 9 1 1 751.13 755.63 12.49 o 11 1 1 2108.81 2187.95 34.78 o 13 1 1 500.09 507.29 11.19 o 15 1 1 46.74 51.97 4.60 o 17 1 1 117.13 103.44 10.99 o 19 1 1 21.14 25.28 10.99 o 21 1 1 3.97 0.00 11.69 o 23 1 1 193.88 180.19 21.39 o -24 2 1 178.73 186.78 27.28 o -22 2 1 13.98 3.90 15.59 o -20 2 1 70.48 60.36 10.99 o -18 2 1 27.60 19.49 8.29 o -16 2 1 93.53 89.94 11.99 o -14 2 1 362.71 353.58 8.10 o -12 2 1 1463.08 1516.07 21.69 o -10 2 1 1979.15 2035.15 54.47 o -8 2 1 1296.13 1253.03 34.98 o -6 2 1 2488.27 2525.44 62.26 o -4 2 1 1063.84 1109.62 20.49 o -2 2 1 2493.50 2395.12 41.27 o 0 2 1 6395.11 6177.49 101.84 o 2 2 1 2891.82 2823.66 49.57 o 4 2 1 4843.09 4710.90 78.35 o 6 2 1 512.16 476.61 7.60 o 8 2 1 450.46 474.11 12.19 o 10 2 1 927.85 946.62 14.99 o 12 2 1 712.01 717.06 13.39 o 14 2 1 154.27 146.31 7.10 o 16 2 1 314.21 309.31 16.09 o 18 2 1 158.93 178.99 23.39 o 20 2 1 18.02 -3.90 15.59 o 22 2 1 20.74 54.47 19.49 o -23 3 1 1.48 11.69 15.59 o -21 3 1 226.90 280.13 27.28 o -19 3 1 156.11 147.91 19.49 o -17 3 1 78.50 66.16 9.29 o -15 3 1 2416.78 2434.00 49.27 o -13 3 1 1133.52 1143.80 27.08 o -11 3 1 482.38 513.68 19.49 o -9 3 1 3722.47 3875.71 97.24 o -7 3 1 4013.76 4183.72 71.36 o -5 3 1 1382.71 1350.87 25.98 o -3 3 1 583.07 559.56 25.28 o -1 3 1 195.77 214.27 8.29 o 1 3 1 5129.17 5337.81 90.84 o 3 3 1 8067.28 8120.40 134.82 o 5 3 1 882.14 912.74 20.49 o 7 3 1 51.59 55.27 3.50 o 9 3 1 315.70 276.33 15.59 o 11 3 1 1237.92 1274.01 27.28 o 13 3 1 894.44 1011.68 34.98 o 15 3 1 216.69 196.98 12.99 o 17 3 1 226.09 242.05 14.99 o 19 3 1 982.99 930.03 42.77 o 21 3 1 30.08 34.98 19.49 o -22 4 1 11.74 38.88 19.49 o -20 4 1 98.40 81.75 19.49 o -18 4 1 74.65 85.65 9.29 o -16 4 1 84.99 75.25 9.29 o -14 4 1 277.30 303.51 19.49 o -12 4 1 371.52 338.59 19.49 o -10 4 1 65.67 89.54 11.69 o -8 4 1 196.21 237.25 19.49 o -6 4 1 419.14 447.42 23.39 o -4 4 1 230.54 278.33 10.99 o -2 4 1 141.48 158.20 9.69 o 0 4 1 95.87 99.54 8.29 o 2 4 1 66.58 56.17 6.50 o 4 4 1 266.16 301.91 10.99 o 6 4 1 85.55 109.53 6.50 o 8 4 1 20.14 16.59 3.50 o 10 4 1 240.77 245.15 15.59 o 12 4 1 490.94 485.60 14.99 o 14 4 1 230.72 245.15 19.49 o 16 4 1 189.47 168.10 14.99 o 18 4 1 36.99 33.88 9.29 o 20 4 1 38.60 50.57 19.49 o -21 5 1 118.52 171.19 27.28 o -19 5 1 24.24 23.39 13.59 o -17 5 1 1.94 7.80 7.00 o -15 5 1 1636.28 1716.04 54.47 o -13 5 1 90.14 93.34 15.59 o -11 5 1 708.64 797.71 31.08 o -9 5 1 1734.50 1814.98 35.48 o -7 5 1 1229.79 1248.83 40.87 o -5 5 1 107.66 109.53 8.29 o -3 5 1 158.23 157.70 9.29 o -1 5 1 909.35 965.90 52.57 o 1 5 1 263.54 255.64 13.59 o 3 5 1 146.41 150.41 9.29 o 5 5 1 117.49 126.52 8.29 o 7 5 1 564.50 607.23 17.69 o 9 5 1 5.14 6.50 3.50 o 11 5 1 205.15 221.76 19.49 o 13 5 1 1063.12 1065.24 54.47 o 15 5 1 4.82 23.39 11.69 o 17 5 1 143.06 137.22 13.79 o 19 5 1 468.45 463.01 34.98 o -20 6 1 24.76 14.49 9.29 o -18 6 1 52.11 40.87 10.99 o -16 6 1 67.38 62.26 15.59 o -14 6 1 86.95 81.75 15.59 o -12 6 1 269.72 268.53 23.39 o -10 6 1 352.04 315.91 12.19 o -8 6 1 123.63 125.92 9.29 o -6 6 1 616.82 583.64 17.69 o -4 6 1 161.65 142.61 9.29 o -2 6 1 326.51 292.32 13.79 o 0 6 1 780.34 667.39 19.29 o 2 6 1 471.19 426.74 14.99 o 4 6 1 715.61 662.89 27.28 o 6 6 1 83.43 80.25 9.29 o 8 6 1 65.86 49.47 6.50 o 10 6 1 326.95 323.00 10.39 o 12 6 1 258.01 229.56 19.49 o 14 6 1 68.82 50.57 15.59 o 16 6 1 54.97 58.36 15.59 o 18 6 1 109.13 98.94 14.99 o -19 7 1 687.25 661.99 33.08 o -17 7 1 80.38 70.06 15.59 o -15 7 1 4.25 3.90 11.69 o -13 7 1 75.16 66.16 15.59 o -11 7 1 31.84 24.88 6.50 o -9 7 1 621.74 558.76 18.69 o -7 7 1 599.85 576.44 21.39 o -5 7 1 454.44 457.72 17.69 o -3 7 1 2594.72 2402.92 49.57 o -1 7 1 1412.01 1329.18 32.98 o 1 7 1 2582.59 2413.11 49.57 o 3 7 1 883.74 929.93 25.98 o 5 7 1 1278.22 1218.65 31.58 o 7 7 1 2163.73 2010.66 83.65 o 9 7 1 120.30 132.22 9.29 o 11 7 1 556.90 595.33 34.98 o 13 7 1 156.41 167.30 23.39 o 15 7 1 6.49 3.90 11.69 o 17 7 1 154.59 167.30 23.39 o -18 8 1 133.42 147.91 23.39 o -16 8 1 218.73 241.25 27.28 o -14 8 1 61.36 81.75 15.59 o -12 8 1 111.08 116.73 19.49 o -10 8 1 113.32 117.73 12.19 o -8 8 1 757.74 707.16 23.29 o -6 8 1 525.03 476.61 20.49 o -4 8 1 1280.45 1211.65 64.26 o -2 8 1 1049.84 916.54 27.48 o 0 8 1 1836.25 1649.28 105.04 o 2 8 1 1972.50 1808.19 42.57 o 4 8 1 722.36 672.89 44.77 o 6 8 1 807.84 714.06 23.39 o 8 8 1 717.51 708.66 23.29 o 10 8 1 99.89 103.34 9.99 o 12 8 1 120.61 97.24 19.49 o 14 8 1 0.50 0.00 11.69 o 16 8 1 2.97 19.49 15.59 o -15 9 1 235.37 311.31 31.08 o -13 9 1 85.41 97.24 19.49 o -11 9 1 398.34 342.39 31.08 o -9 9 1 44.67 54.77 9.29 o -7 9 1 351.92 323.00 21.39 o -5 9 1 95.68 108.63 19.49 o -3 9 1 5.40 2.00 8.29 o -1 9 1 600.30 583.84 21.99 o 1 9 1 56.60 58.06 10.99 o 3 9 1 91.48 96.04 34.98 o 5 9 1 102.30 90.54 23.39 o 7 9 1 73.64 74.95 12.19 o 9 9 1 135.46 154.11 12.99 o 11 9 1 45.96 23.39 15.59 o 13 9 1 149.15 124.52 23.39 o -12 10 1 178.92 144.01 23.39 o -10 10 1 145.06 147.81 12.99 o -8 10 1 54.76 74.95 12.19 o -6 10 1 112.50 102.74 12.19 o -4 10 1 46.35 54.77 10.99 o -2 10 1 56.59 59.16 13.59 o 0 10 1 166.88 164.30 21.39 o 2 10 1 75.43 105.04 13.79 o 4 10 1 129.49 122.52 21.39 o 6 10 1 18.32 21.09 9.29 o 8 10 1 36.60 37.38 9.29 o 10 10 1 76.31 58.36 19.49 o 12 10 1 52.35 54.47 19.49 o -9 11 1 198.96 203.57 18.69 o -7 11 1 297.69 312.71 21.49 o -5 11 1 128.03 160.40 16.49 o -3 11 1 85.14 80.85 21.39 o -1 11 1 50.95 38.88 10.99 o 1 11 1 225.01 221.26 17.69 o 3 11 1 527.26 673.58 33.08 o 5 11 1 214.93 229.56 46.67 o 7 11 1 153.37 198.48 48.67 o -24 0 2 327.08 365.77 31.08 o -22 0 2 134.84 120.63 19.49 o -20 0 2 29.73 66.16 15.59 o -18 0 2 105.68 120.63 19.49 o -16 0 2 2721.72 3071.41 55.97 o -14 0 2 199.13 200.08 7.00 o -12 0 2 13569.21 13078.44 303.51 o -10 0 2 386.48 365.77 19.49 o -8 0 2 25592.32 25273.62 568.15 o -6 0 2 78.50 73.95 7.80 o -4 0 2 12.61 -7.80 7.80 o -2 0 2 161.59 73.95 7.80 o 0 0 2 9.27 -3.90 3.90 o 2 0 2 850.12 826.39 13.49 o 4 0 2 384470.56 368788.50 5652.52 o 6 0 2 1620.62 1692.46 20.79 o 8 0 2 44761.49 48539.68 775.82 o 10 0 2 239.98 269.93 9.29 o 12 0 2 2083.76 2226.33 42.57 o 14 0 2 41.40 41.67 6.50 o 16 0 2 1153.24 1011.68 42.77 o 18 0 2 100.54 70.06 15.59 o 20 0 2 46.90 54.47 15.59 o 22 0 2 107.22 124.52 23.39 o -25 1 2 213.73 292.02 21.99 o -23 1 2 52.88 41.07 15.59 o -21 1 2 217.09 206.97 17.69 o -19 1 2 592.28 581.94 21.99 o -17 1 2 103.08 116.93 9.19 o -15 1 2 162.64 160.50 6.40 o -13 1 2 224.63 219.16 13.49 o -11 1 2 2600.45 2568.52 38.78 o -9 1 2 553.03 512.58 10.29 o -7 1 2 690.20 746.84 12.59 o -5 1 2 5757.54 5711.98 65.66 o -3 1 2 8499.11 7763.61 223.76 o -1 1 2 6227.88 5699.99 136.22 o 1 1 2 1681.82 1529.66 27.48 o 3 1 2 2079.64 2103.80 23.49 o 5 1 2 6607.92 6791.31 64.36 o 7 1 2 2610.40 2568.32 28.88 o 9 1 2 4972.81 5255.56 63.66 o 11 1 2 36.10 32.48 3.90 o 13 1 2 35.01 37.68 4.70 o 15 1 2 19.89 17.89 4.60 o 17 1 2 196.47 193.48 14.99 o 19 1 2 294.80 299.82 25.28 o 21 1 2 183.66 169.00 17.69 o -24 2 2 7.26 7.80 19.49 o -22 2 2 1.30 -11.69 11.69 o -20 2 2 128.79 125.42 14.99 o -18 2 2 3.49 9.69 8.29 o -16 2 2 70.20 81.05 6.40 o -14 2 2 9.93 10.29 3.40 o -12 2 2 3.98 8.79 3.20 o -10 2 2 21.18 23.39 3.90 o -8 2 2 2647.42 2529.34 62.26 o -6 2 2 49.10 38.88 7.80 o -4 2 2 365.52 284.02 8.29 o -2 2 2 3.23 2.00 2.80 o 0 2 2 10362.01 9476.46 221.76 o 2 2 2 77.76 72.46 5.80 o 4 2 2 21.96 23.39 3.50 o 6 2 2 4.10 -2.00 2.80 o 8 2 2 42.25 37.08 5.50 o 10 2 2 26.21 24.38 2.30 o 12 2 2 146.83 193.58 7.40 o 14 2 2 0.13 -3.90 3.90 o 16 2 2 97.68 81.95 13.59 o 18 2 2 1.16 -11.69 11.69 o 20 2 2 12.40 0.00 15.59 o -23 3 2 72.95 124.52 23.39 o -21 3 2 18.70 34.98 15.59 o -19 3 2 48.15 38.88 15.59 o -17 3 2 1015.22 928.33 24.29 o -15 3 2 194.53 180.69 21.39 o -13 3 2 2023.20 1957.29 39.78 o -11 3 2 4.78 -3.90 3.90 o -9 3 2 3958.17 3992.44 97.24 o -7 3 2 15513.05 16521.72 268.23 o -5 3 2 7776.42 8437.60 138.91 o -3 3 2 596.66 574.05 13.79 o -1 3 2 5101.10 5323.32 90.84 o 1 3 2 528.70 519.48 13.79 o 3 3 2 1116.30 1234.34 31.08 o 5 3 2 2203.49 2441.60 54.47 o 7 3 2 84.15 62.26 3.50 o 9 3 2 2003.30 1987.18 42.77 o 11 3 2 1411.04 1362.96 38.88 o 13 3 2 954.82 995.79 25.98 o 15 3 2 11.24 3.10 6.50 o 17 3 2 0.36 -2.30 11.69 o 19 3 2 253.02 295.72 27.28 o 21 3 2 109.04 140.11 23.39 o -24 4 2 162.19 190.68 27.28 o -22 4 2 33.29 23.39 15.59 o -20 4 2 287.32 311.31 27.28 o -18 4 2 23.20 19.49 7.00 o -16 4 2 19356.67 19739.93 326.10 o -14 4 2 83.90 62.26 11.69 o -12 4 2 9652.55 10241.79 245.15 o -10 4 2 80.66 70.06 11.69 o -8 4 2 2319.77 2184.45 71.96 o -6 4 2 215.78 221.46 9.69 o -4 4 2 1.44 -3.50 3.50 o -2 4 2 30.19 17.49 5.50 o 0 4 2 1.55 -2.80 2.80 o 2 4 2 10.84 5.20 3.50 o 4 4 2 6184.04 6820.50 116.93 o 6 4 2 28.51 21.89 5.80 o 8 4 2 328.88 281.73 9.99 o 10 4 2 357.40 350.18 19.49 o 12 4 2 15042.06 15475.46 330.80 o 14 4 2 45.17 42.07 9.29 o 16 4 2 379.58 383.26 19.49 o 18 4 2 116.76 116.73 19.49 o 20 4 2 56.40 101.14 19.49 o -23 5 2 5.04 27.28 19.49 o -21 5 2 28.24 19.49 15.59 o -19 5 2 59.63 46.57 9.29 o -17 5 2 457.21 457.62 19.29 o -15 5 2 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