#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220335.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_2220335_Fobs loop_ _publ_author_name 'Wan Saffiee, Wan Ainna Mardhiah' 'Idris, Azila' 'Aiyub, Zaharah' 'Abdullah, Zanariah' 'Ng, Seik Weng' _publ_section_title ; N-(Pyrazin-2-yl)-4-toluidine ; _journal_coeditor_code SG2277 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2440 _journal_volume 64 _journal_year 2008 _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 105.790 _cell_angle_gamma 90.000 _cell_length_a 21.7179 _cell_length_b 7.5323 _cell_length_c 12.0073 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file sg2277Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 238.51 _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 3178.81 2389.52 61.22 o 4 0 0 34910.19 29830.70 391.71 o 6 0 0 87.65 94.25 7.87 o 8 0 0 19864.67 18351.89 244.71 o 10 0 0 1973.52 1833.95 32.74 o 12 0 0 1213.49 1223.84 25.97 o 14 0 0 137.68 186.56 12.33 o 16 0 0 47.20 81.35 12.04 o 18 0 0 142.45 112.16 19.29 o 20 0 0 1045.97 979.56 41.30 o 22 0 0 197.26 187.97 26.18 o 24 0 0 144.01 107.22 39.28 o 26 0 0 10.40 -29.82 22.07 o 1 1 0 231.17 197.89 5.01 o 3 1 0 1748.53 1566.47 22.06 o 5 1 0 36.41 51.79 5.17 o 7 1 0 338.65 341.10 12.03 o 9 1 0 3571.53 3473.48 57.24 o 11 1 0 281.36 277.30 11.92 o 13 1 0 1235.76 1377.89 41.56 o 15 1 0 72.84 89.64 9.09 o 17 1 0 0.42 6.72 7.72 o 19 1 0 350.32 395.33 20.38 o 21 1 0 329.66 273.54 18.27 o 23 1 0 8.94 9.59 12.87 o 25 1 0 9.56 -20.99 14.15 o 27 1 0 52.78 32.30 18.56 o 0 2 0 33.77 15.86 13.15 o 2 2 0 229.40 188.31 7.48 o 4 2 0 868.07 815.83 18.46 o 6 2 0 522.93 528.86 15.86 o 8 2 0 95.89 99.31 8.25 o 10 2 0 391.75 377.14 11.83 o 12 2 0 40.17 24.18 6.22 o 14 2 0 157.63 172.16 10.21 o 16 2 0 373.87 418.37 14.98 o 18 2 0 976.42 938.66 22.83 o 20 2 0 231.86 275.53 29.67 o 22 2 0 620.67 588.28 23.68 o 24 2 0 19.84 2.75 13.60 o 26 2 0 9.44 1.42 16.06 o 1 3 0 26.38 27.09 8.35 o 3 3 0 1613.22 1674.03 27.55 o 5 3 0 5136.93 5661.05 86.22 o 7 3 0 2302.06 2403.62 44.38 o 9 3 0 2461.52 2457.61 46.80 o 11 3 0 24.16 22.70 16.97 o 13 3 0 2192.91 2212.44 35.23 o 15 3 0 1559.48 1428.41 28.33 o 17 3 0 2108.58 2065.40 42.73 o 19 3 0 1065.69 1036.07 26.54 o 21 3 0 678.31 744.87 28.15 o 23 3 0 0.51 12.35 18.82 o 25 3 0 388.10 477.66 46.09 o 0 4 0 1164.56 1225.40 32.80 o 2 4 0 519.57 565.69 14.99 o 4 4 0 1643.95 1895.34 32.77 o 6 4 0 146.73 166.77 14.66 o 8 4 0 202.82 247.10 15.20 o 10 4 0 189.25 181.66 28.27 o 12 4 0 4364.90 4382.06 78.32 o 14 4 0 501.76 471.13 17.45 o 16 4 0 3680.43 3742.77 82.75 o 18 4 0 410.99 432.84 23.19 o 20 4 0 21.19 13.26 17.12 o 22 4 0 1.86 1.25 16.18 o 24 4 0 323.07 366.28 47.52 o 1 5 0 1131.85 1196.99 24.57 o 3 5 0 800.41 890.67 21.04 o 5 5 0 205.51 229.01 13.28 o 7 5 0 103.95 79.18 11.78 o 9 5 0 493.37 468.54 21.80 o 11 5 0 13.52 15.87 12.37 o 13 5 0 72.00 40.52 14.60 o 15 5 0 82.94 75.23 14.98 o 17 5 0 162.73 155.32 17.89 o 19 5 0 20.59 0.43 18.27 o 21 5 0 0.64 -8.89 15.60 o 23 5 0 38.50 58.16 20.06 o 0 6 0 4722.84 4939.13 151.81 o 2 6 0 36.93 43.60 12.62 o 4 6 0 119.32 109.36 13.99 o 6 6 0 792.91 766.51 32.88 o 8 6 0 613.67 564.28 24.56 o 10 6 0 983.07 992.90 46.68 o 12 6 0 5.19 22.61 16.58 o 14 6 0 20.41 19.06 14.42 o 16 6 0 28.25 27.48 15.35 o 18 6 0 17.61 24.03 16.92 o 20 6 0 817.51 974.85 55.17 o 1 7 0 1682.22 1701.60 55.13 o 3 7 0 856.61 846.15 38.28 o 5 7 0 61.93 75.62 15.80 o 7 7 0 142.70 114.28 21.35 o 9 7 0 2669.17 2601.86 71.99 o 11 7 0 5.72 2.38 15.33 o 13 7 0 526.30 499.58 26.53 o 15 7 0 6.27 1.90 16.35 o 17 7 0 37.27 29.93 18.55 o 0 8 0 2477.95 2277.72 98.31 o 2 8 0 5.38 24.53 19.01 o 4 8 0 586.97 494.82 49.66 o 6 8 0 56.79 106.76 33.57 o 8 8 0 0.97 16.90 31.45 o 10 8 0 167.36 164.02 27.91 o 12 8 0 8.24 15.51 24.11 o 14 8 0 1.32 -13.16 18.12 o 1 9 0 0.59 -19.75 19.53 o 3 9 0 5.52 -11.10 17.55 o 5 9 0 181.91 159.83 28.31 o 7 9 0 65.83 61.85 25.46 o 9 9 0 348.49 343.69 84.49 o -27 1 1 201.86 212.14 28.27 o -25 1 1 30.24 -0.34 18.36 o -23 1 1 10.22 8.18 12.63 o -21 1 1 621.72 658.42 25.12 o -19 1 1 9.58 1.10 9.46 o -17 1 1 937.15 984.36 24.25 o -15 1 1 618.03 640.47 18.45 o -13 1 1 674.34 652.27 49.82 o -11 1 1 1268.57 1315.46 25.08 o -9 1 1 2440.86 2481.04 33.34 o -7 1 1 23.91 28.42 4.91 o -5 1 1 767.54 741.25 12.12 o -3 1 1 2861.20 2574.49 34.94 o -1 1 1 382.28 404.67 8.95 o 1 1 1 2248.21 2139.63 27.66 o 3 1 1 2504.20 2362.24 27.49 o 5 1 1 7396.22 6614.68 65.34 o 7 1 1 23.69 19.14 3.99 o 9 1 1 1437.73 1488.68 21.85 o 11 1 1 175.90 141.04 8.90 o 13 1 1 308.91 336.69 10.37 o 15 1 1 91.51 103.73 10.10 o 17 1 1 92.98 87.65 10.58 o 19 1 1 182.19 172.85 16.50 o 21 1 1 21.68 -7.06 11.92 o 23 1 1 54.31 40.20 14.70 o 25 1 1 67.79 58.54 17.07 o -26 2 1 0.58 -12.40 17.25 o -24 2 1 11.92 13.50 14.01 o -22 2 1 143.70 161.86 16.23 o -20 2 1 255.42 281.88 17.14 o -18 2 1 595.32 606.72 17.61 o -16 2 1 1.44 -7.03 6.89 o -14 2 1 10.43 10.84 6.80 o -12 2 1 672.08 700.06 16.79 o -10 2 1 2026.41 2146.48 31.04 o -8 2 1 318.14 272.55 8.97 o -6 2 1 580.96 586.83 9.50 o -4 2 1 621.69 608.21 12.68 o -2 2 1 462.63 459.40 13.42 o 0 2 1 6044.84 6034.15 74.21 o 2 2 1 683.13 680.79 13.38 o 4 2 1 4972.83 4781.08 61.01 o 6 2 1 1102.30 1040.05 19.74 o 8 2 1 285.33 308.69 11.74 o 10 2 1 425.13 362.88 11.87 o 12 2 1 619.09 562.69 14.25 o 14 2 1 515.44 451.04 15.33 o 16 2 1 196.48 228.14 15.18 o 18 2 1 1188.94 1139.77 26.43 o 20 2 1 58.84 37.54 12.22 o 22 2 1 123.49 69.61 14.51 o 24 2 1 0.12 1.76 14.47 o 26 2 1 69.69 72.59 18.61 o -25 3 1 75.57 99.83 23.81 o -23 3 1 0.06 0.45 17.81 o -21 3 1 6.43 23.81 14.47 o -19 3 1 26.20 2.67 9.26 o -17 3 1 123.03 75.86 10.31 o -15 3 1 0.36 4.83 7.81 o -13 3 1 327.34 379.15 14.02 o -11 3 1 890.29 942.25 21.92 o -9 3 1 29.04 22.96 6.16 o -7 3 1 2260.43 2291.80 34.80 o -5 3 1 162.59 209.64 11.88 o -3 3 1 86.99 143.12 15.20 o -1 3 1 0.48 1.91 3.80 o 1 3 1 1008.21 1066.70 19.11 o 3 3 1 950.25 1032.82 19.67 o 5 3 1 2132.10 2179.86 39.46 o 7 3 1 2272.68 2213.67 41.69 o 9 3 1 97.99 81.53 11.04 o 11 3 1 76.98 83.33 12.83 o 13 3 1 505.63 545.82 19.35 o 15 3 1 153.69 177.67 14.09 o 17 3 1 12.02 14.35 10.55 o 19 3 1 0.33 15.42 11.40 o 21 3 1 265.83 298.82 22.04 o 23 3 1 79.41 75.04 20.62 o 25 3 1 47.05 55.79 23.62 o -24 4 1 1.68 -12.95 19.83 o -22 4 1 11.30 20.92 16.16 o -20 4 1 417.99 428.16 43.84 o -18 4 1 0.23 -17.54 11.70 o -16 4 1 116.39 121.99 18.16 o -14 4 1 136.82 124.64 12.76 o -12 4 1 106.90 100.93 10.71 o -10 4 1 17.63 22.96 5.66 o -8 4 1 90.54 102.89 8.88 o -6 4 1 421.52 346.63 16.14 o -4 4 1 16.47 10.12 10.30 o -2 4 1 49.16 76.92 8.93 o 0 4 1 2660.56 3021.75 44.62 o 2 4 1 2.24 -4.22 4.91 o 4 4 1 3042.32 3154.20 47.38 o 6 4 1 3.82 -4.50 6.94 o 8 4 1 265.41 280.54 15.87 o 10 4 1 36.99 24.31 9.34 o 12 4 1 1374.88 1365.87 31.02 o 14 4 1 3.33 -2.00 10.43 o 16 4 1 5.76 -11.43 9.79 o 18 4 1 1.12 3.01 13.55 o 20 4 1 152.34 174.52 19.61 o 22 4 1 0.02 17.49 26.95 o 24 4 1 1.35 -0.39 25.61 o -23 5 1 16.59 -2.89 18.30 o -21 5 1 37.00 43.85 17.24 o -19 5 1 0.95 -17.25 17.35 o -17 5 1 25.47 15.45 16.35 o -15 5 1 394.73 347.40 29.11 o -13 5 1 29.34 14.97 13.48 o -11 5 1 1554.00 1498.68 39.34 o -9 5 1 79.67 77.86 10.35 o -7 5 1 318.48 362.72 19.41 o -5 5 1 1.83 -2.35 7.85 o -3 5 1 267.10 305.02 16.74 o -1 5 1 595.59 674.60 24.42 o 1 5 1 12.38 15.84 6.78 o 3 5 1 450.80 475.18 16.01 o 5 5 1 773.06 814.78 21.36 o 7 5 1 230.40 221.93 15.61 o 9 5 1 49.49 47.14 10.80 o 11 5 1 1544.70 1551.82 34.49 o 13 5 1 645.68 617.01 23.41 o 15 5 1 356.58 385.55 30.49 o 17 5 1 219.63 204.94 19.37 o 19 5 1 14.41 0.17 21.92 o 21 5 1 139.99 161.40 24.76 o -20 6 1 21.97 18.75 17.76 o -18 6 1 16.28 36.87 17.05 o -16 6 1 12.81 13.47 26.74 o -14 6 1 161.33 150.42 20.50 o -12 6 1 1081.16 997.08 34.96 o -10 6 1 21.05 32.33 14.20 o -8 6 1 135.77 165.34 22.10 o -6 6 1 92.97 82.03 17.44 o -4 6 1 852.12 869.88 28.32 o -2 6 1 67.00 65.00 12.25 o 0 6 1 713.75 706.55 38.55 o 2 6 1 12.49 0.95 8.13 o 4 6 1 5.36 -4.76 9.27 o 6 6 1 0.02 -0.12 9.21 o 8 6 1 162.27 153.84 14.76 o 10 6 1 0.14 4.05 11.56 o 12 6 1 426.84 412.87 22.58 o 14 6 1 31.55 35.15 14.38 o 16 6 1 172.54 188.22 28.46 o 18 6 1 41.77 48.72 18.45 o 20 6 1 131.53 174.43 26.55 o -19 7 1 2.12 17.08 19.95 o -17 7 1 2.98 -2.02 16.55 o -15 7 1 11.72 19.98 27.03 o -13 7 1 165.70 156.25 40.21 o -11 7 1 57.47 70.97 23.84 o -9 7 1 41.56 26.27 19.76 o -7 7 1 392.61 423.39 31.18 o -5 7 1 878.40 876.97 35.64 o -3 7 1 1.13 -9.74 11.60 o -1 7 1 207.48 189.95 23.06 o 1 7 1 1.34 -3.89 14.11 o 3 7 1 668.67 657.23 34.36 o 5 7 1 206.70 239.22 22.29 o 7 7 1 468.73 502.79 26.82 o 9 7 1 18.12 21.23 14.54 o 11 7 1 451.02 497.40 51.08 o 13 7 1 1.57 -7.19 15.39 o 15 7 1 38.44 24.85 17.61 o 17 7 1 37.60 68.82 22.79 o -16 8 1 2.60 -7.91 23.11 o -14 8 1 24.13 -5.40 21.20 o -12 8 1 95.63 97.14 27.05 o -10 8 1 452.36 536.22 55.79 o -8 8 1 285.96 379.49 49.24 o -6 8 1 17.00 -4.81 26.86 o -4 8 1 177.60 189.05 20.79 o -2 8 1 513.27 509.30 38.94 o 0 8 1 562.31 638.83 28.72 o 2 8 1 97.58 92.00 17.88 o 4 8 1 267.10 287.28 23.69 o 6 8 1 214.36 208.97 27.72 o 8 8 1 834.24 838.32 41.58 o 10 8 1 107.54 102.47 27.39 o 12 8 1 40.27 62.66 26.57 o 14 8 1 0.12 -25.91 37.15 o -11 9 1 9.41 31.96 25.62 o -9 9 1 1.79 12.25 33.63 o -7 9 1 15.70 21.65 35.64 o -5 9 1 0.17 25.68 32.73 o -3 9 1 53.94 64.72 23.55 o -1 9 1 12.09 13.28 17.19 o 1 9 1 37.39 52.26 25.93 o 3 9 1 2.22 6.00 17.74 o 5 9 1 47.49 35.05 24.14 o 7 9 1 25.57 33.27 23.93 o 9 9 1 2.48 29.21 31.81 o -26 0 2 129.17 99.28 27.39 o -24 0 2 243.64 229.92 28.17 o -22 0 2 33.10 43.60 21.29 o -20 0 2 10.76 3.20 15.07 o -18 0 2 294.07 228.16 21.96 o -16 0 2 644.43 648.35 28.30 o -14 0 2 142.98 142.23 17.29 o -12 0 2 754.54 870.16 28.71 o -10 0 2 307.45 232.15 15.19 o -8 0 2 2295.08 1144.12 40.12 o -4 0 2 961.86 739.51 17.76 o -2 0 2 2431.94 2380.78 42.13 o 0 0 2 2079.30 1937.52 34.96 o 2 0 2 38893.03 35571.52 775.10 o 4 0 2 1109.77 1189.34 26.97 o 6 0 2 996.57 923.91 23.91 o 8 0 2 490.30 431.55 16.75 o 10 0 2 13539.32 14304.56 197.36 o 12 0 2 827.74 848.16 22.98 o 14 0 2 2018.21 2037.70 41.26 o 16 0 2 48.02 48.21 11.97 o 18 0 2 1.27 -16.13 23.75 o 20 0 2 1.83 -26.94 17.96 o 22 0 2 230.60 186.99 30.13 o 24 0 2 126.23 140.01 28.65 o -27 1 2 209.52 196.93 20.91 o -25 1 2 0.03 -9.36 12.87 o -23 1 2 423.07 357.74 23.24 o -21 1 2 115.86 69.18 14.46 o -19 1 2 1378.72 1252.30 31.73 o -17 1 2 941.82 891.35 22.51 o -15 1 2 734.86 783.30 19.55 o -13 1 2 6.21 6.53 5.73 o -11 1 2 4802.04 5010.91 61.20 o -9 1 2 1344.60 1250.11 20.32 o -7 1 2 4919.96 4465.15 46.35 o -5 1 2 210.90 214.18 5.81 o -3 1 2 40054.00 37865.00 510.77 o -1 1 2 5878.54 5789.05 200.52 o 1 1 2 34012.61 33979.96 383.69 o 3 1 2 10553.23 10057.63 117.31 o 5 1 2 2999.82 2712.96 36.85 o 7 1 2 4.39 -5.16 3.80 o 9 1 2 164.57 235.04 9.14 o 11 1 2 424.15 454.31 12.32 o 13 1 2 754.22 695.92 15.17 o 15 1 2 128.03 131.34 11.12 o 17 1 2 14.17 3.77 8.88 o 19 1 2 10.20 10.42 11.99 o 21 1 2 29.20 12.06 15.96 o 23 1 2 48.09 10.50 14.89 o 25 1 2 7.64 -24.41 16.27 o -26 2 2 3.96 -14.50 19.72 o -24 2 2 247.96 231.88 18.85 o -22 2 2 501.84 518.32 22.04 o -20 2 2 652.38 653.14 21.59 o -18 2 2 913.66 859.60 22.93 o -16 2 2 1751.22 1608.94 29.82 o -14 2 2 247.78 255.91 12.23 o -12 2 2 59.06 55.15 6.89 o -10 2 2 442.34 527.28 12.99 o -8 2 2 695.40 648.48 12.96 o -6 2 2 1881.13 1825.55 28.88 o -4 2 2 758.08 639.51 15.66 o -2 2 2 6033.23 6285.52 119.83 o 0 2 2 744.24 759.40 12.15 o 2 2 2 2219.49 2123.38 27.10 o 4 2 2 1703.65 1744.77 24.31 o 6 2 2 402.81 481.81 11.16 o 8 2 2 101.39 92.90 7.45 o 10 2 2 10.83 6.16 5.40 o 12 2 2 130.42 118.64 11.84 o 14 2 2 555.45 559.46 17.37 o 16 2 2 463.14 462.89 16.26 o 18 2 2 571.05 588.54 18.58 o 20 2 2 17.95 26.94 17.26 o 22 2 2 1048.52 1163.59 42.19 o 24 2 2 32.26 -3.17 18.82 o -25 3 2 138.42 196.06 26.01 o -23 3 2 339.28 362.24 28.59 o -21 3 2 225.97 198.67 19.03 o -19 3 2 0.02 8.18 11.17 o -17 3 2 734.02 719.86 20.52 o -15 3 2 2348.99 2451.19 38.41 o -13 3 2 165.73 175.56 11.43 o -11 3 2 843.34 767.96 16.47 o -9 3 2 5.87 4.61 3.66 o -7 3 2 4415.45 4688.04 62.73 o -5 3 2 7.14 -8.07 5.38 o -3 3 2 4001.41 4211.04 56.78 o -1 3 2 2119.27 2309.17 51.57 o 1 3 2 1153.25 1284.66 19.50 o 3 3 2 347.16 410.97 10.86 o 5 3 2 2174.24 2409.83 33.36 o 7 3 2 20.91 21.34 6.89 o 9 3 2 292.63 262.17 13.30 o 11 3 2 381.27 395.26 16.51 o 13 3 2 1460.23 1501.39 32.05 o 15 3 2 125.17 141.49 12.94 o 17 3 2 862.97 877.85 24.29 o 19 3 2 997.86 1006.51 27.29 o 21 3 2 159.34 151.81 19.73 o 23 3 2 9.38 -14.39 19.60 o -24 4 2 141.83 154.63 25.70 o -22 4 2 8.82 -12.33 15.18 o -20 4 2 117.54 71.58 19.94 o -18 4 2 491.92 529.18 36.88 o -16 4 2 2766.45 2429.74 75.01 o -14 4 2 537.85 522.95 31.47 o -12 4 2 810.70 738.88 29.29 o -10 4 2 61.92 74.50 8.40 o -8 4 2 725.88 752.54 23.95 o -6 4 2 2356.82 2435.76 44.43 o -4 4 2 2851.04 3061.74 52.88 o -2 4 2 155.73 180.73 10.58 o 0 4 2 1112.96 1217.76 19.85 o 2 4 2 131.07 153.25 8.33 o 4 4 2 301.32 360.84 11.86 o 6 4 2 2200.73 2287.36 42.25 o 8 4 2 1603.60 1682.53 32.07 o 10 4 2 136.84 125.01 18.58 o 12 4 2 1517.58 1530.88 33.26 o 14 4 2 1676.23 1747.85 37.70 o 16 4 2 18.93 8.32 10.95 o 18 4 2 84.28 79.07 13.90 o 20 4 2 14.00 21.94 18.00 o 22 4 2 962.22 1120.48 55.38 o -23 5 2 78.55 27.47 18.65 o -21 5 2 39.57 19.97 16.17 o -19 5 2 142.78 165.90 48.73 o -17 5 2 25.30 2.83 19.08 o -15 5 2 542.07 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