#------------------------------------------------------------------------------ #$Date: 2012-02-14 12:59:18 +0200 (Tue, 14 Feb 2012) $ #$Revision: 34292 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/32/2233219.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_2233219_Fobs loop_ _publ_author_name 'Liu, Fu-Hong' _publ_section_title ; 5,6-Dimethylpyrazine-2,3-dicarboxylic acid ; _journal_coeditor_code JJ2111 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o132 _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 109.206 _cell_angle_gamma 90.000 _cell_length_a 15.8732 _cell_length_b 14.0567 _cell_length_c 11.9913 _exptl_crystal_F_000 1224.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file jj2111Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 230.94 _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 4 0 0 3116.70 2851.78 80.87 o 6 0 0 18103.11 18525.70 297.70 o 8 0 0 939.05 797.78 22.61 o 10 0 0 24.40 7.89 4.20 o 12 0 0 98.89 118.12 19.94 o 14 0 0 165.52 180.37 15.54 o 16 0 0 622.37 710.24 54.84 o 3 1 0 1635.19 1772.08 15.77 o 5 1 0 4032.56 4011.56 45.94 o 7 1 0 128.98 100.54 4.73 o 9 1 0 2468.79 2494.73 53.78 o 11 1 0 248.82 206.62 8.97 o 13 1 0 444.94 358.89 13.88 o 15 1 0 13.99 -4.37 6.20 o 17 1 0 85.20 120.81 18.47 o 2 2 0 1586.60 1794.79 22.51 o 4 2 0 897.00 856.22 13.32 o 6 2 0 317.58 288.92 8.88 o 8 2 0 1.02 11.56 5.88 o 10 2 0 831.56 994.42 29.03 o 12 2 0 557.55 639.32 22.86 o 14 2 0 3.40 10.77 7.02 o 16 2 0 27.37 7.34 7.82 o 1 3 0 849.76 651.35 8.31 o 3 3 0 1437.77 1451.91 15.80 o 5 3 0 425.95 366.89 9.12 o 7 3 0 208.26 207.45 8.16 o 9 3 0 24.83 25.71 4.50 o 11 3 0 350.04 369.72 15.97 o 13 3 0 358.86 417.75 19.57 o 15 3 0 42.66 35.61 9.90 o 17 3 0 6.18 3.28 7.12 o 0 4 0 14057.48 13532.20 301.24 o 2 4 0 963.89 994.60 13.21 o 4 4 0 1043.59 1119.74 13.74 o 6 4 0 9143.35 8917.17 132.12 o 8 4 0 186.68 181.06 9.32 o 10 4 0 1266.04 1506.09 38.28 o 12 4 0 32.78 23.02 6.67 o 14 4 0 167.63 172.79 14.56 o 16 4 0 133.76 137.61 15.89 o 1 5 0 29748.79 29234.02 304.30 o 3 5 0 5889.39 5640.83 59.43 o 5 5 0 7567.82 7602.68 116.49 o 7 5 0 7534.43 7764.27 125.27 o 9 5 0 738.50 674.21 19.35 o 11 5 0 388.49 352.40 16.36 o 13 5 0 74.78 53.17 8.98 o 15 5 0 99.94 96.69 14.00 o 17 5 0 561.14 557.63 38.63 o 0 6 0 8480.71 8944.36 159.99 o 2 6 0 1030.16 1131.02 17.71 o 4 6 0 1975.26 2206.68 46.96 o 6 6 0 184.55 244.03 7.78 o 8 6 0 1395.03 1288.93 30.06 o 10 6 0 25.25 30.89 8.11 o 12 6 0 1501.52 1432.31 41.36 o 14 6 0 1.59 28.59 15.87 o 16 6 0 528.07 487.68 35.59 o 1 7 0 379.67 423.95 10.15 o 3 7 0 2678.61 2792.35 37.42 o 5 7 0 6662.79 7062.31 117.43 o 7 7 0 71.09 100.29 9.07 o 9 7 0 148.95 128.31 12.47 o 11 7 0 223.33 225.54 18.29 o 13 7 0 72.74 99.41 16.40 o 15 7 0 342.05 292.86 31.06 o 0 8 0 163.97 150.17 9.70 o 2 8 0 571.91 535.76 12.11 o 4 8 0 1342.55 1339.45 31.45 o 6 8 0 315.77 342.86 11.43 o 8 8 0 55.39 95.30 9.88 o 10 8 0 218.23 203.70 18.12 o 12 8 0 42.54 76.05 16.48 o 14 8 0 106.42 114.17 14.74 o 1 9 0 1475.21 1414.25 27.75 o 3 9 0 2381.91 2452.42 40.99 o 5 9 0 519.13 556.44 19.27 o 7 9 0 841.18 862.38 34.36 o 9 9 0 112.52 98.24 12.33 o 11 9 0 50.89 116.38 47.98 o 13 9 0 38.29 52.18 14.28 o 15 9 0 5.70 18.92 12.37 o 0 10 0 23.12 31.16 6.80 o 2 10 0 1504.92 1502.68 30.80 o 4 10 0 79.93 121.79 12.10 o 6 10 0 3.11 9.62 4.66 o 8 10 0 5.56 2.92 6.22 o 10 10 0 3.16 -0.14 7.21 o 12 10 0 1304.31 1271.96 57.72 o 14 10 0 41.01 65.83 19.36 o 1 11 0 4016.22 3920.13 81.26 o 3 11 0 111.64 126.33 9.94 o 5 11 0 54.24 71.59 8.15 o 7 11 0 617.40 648.04 33.39 o 9 11 0 68.58 57.04 14.75 o 11 11 0 73.62 56.71 16.16 o 13 11 0 107.80 121.42 19.36 o 0 12 0 1321.62 1415.33 51.49 o 2 12 0 1400.60 1387.01 43.81 o 4 12 0 0.85 2.34 5.41 o 6 12 0 0.08 -1.54 6.28 o 8 12 0 670.88 595.98 34.26 o 10 12 0 484.22 420.02 31.84 o 12 12 0 0.04 5.45 19.61 o 1 13 0 395.99 401.64 15.64 o 3 13 0 607.44 588.76 24.89 o 5 13 0 323.85 329.44 19.68 o 7 13 0 203.76 174.79 18.43 o 9 13 0 73.81 101.33 17.77 o 11 13 0 26.74 42.03 14.55 o 0 14 0 352.85 367.65 38.80 o 2 14 0 6.08 14.86 7.29 o 4 14 0 221.25 242.87 18.06 o 6 14 0 338.23 331.85 29.05 o 8 14 0 93.12 88.27 17.39 o 1 15 0 22.28 39.37 10.43 o 3 15 0 171.85 170.53 15.56 o 5 15 0 4.26 13.84 11.53 o 7 15 0 2.77 14.83 11.01 o 0 16 0 800.64 868.77 65.16 o 2 16 0 299.41 323.05 23.84 o 4 16 0 1.33 12.48 12.47 o -17 1 1 23.09 26.22 11.54 o -15 1 1 4.39 0.57 5.77 o -13 1 1 774.97 748.32 31.89 o -11 1 1 297.94 297.13 11.35 o -9 1 1 7362.27 7131.09 114.91 o -7 1 1 46.68 53.06 3.67 o -5 1 1 4032.92 4096.74 44.95 o -3 1 1 11570.92 11057.65 73.09 o 3 1 1 447.96 317.93 4.37 o 5 1 1 5488.91 5575.72 78.19 o 7 1 1 357.63 435.75 10.23 o 9 1 1 2360.54 2475.36 45.90 o 11 1 1 964.65 1052.49 27.02 o 13 1 1 50.74 72.45 7.86 o 15 1 1 14.64 23.33 7.49 o 17 1 1 261.19 323.17 41.46 o -18 2 1 3.57 19.39 14.79 o -16 2 1 30.76 45.67 10.02 o -14 2 1 3.85 7.03 8.48 o -12 2 1 2347.64 2083.83 48.36 o -10 2 1 1156.71 1156.84 24.10 o -8 2 1 573.54 536.36 11.45 o -6 2 1 10523.99 10098.05 141.58 o -4 2 1 1575.67 1551.41 15.92 o -2 2 1 15003.92 15177.25 95.83 o 0 2 1 9486.44 9114.37 54.55 o 2 2 1 1.94 7.00 1.41 o 4 2 1 24353.68 23952.58 289.52 o 6 2 1 91.68 77.23 3.52 o 8 2 1 3934.41 4015.24 62.03 o 10 2 1 2348.37 2331.58 43.20 o 12 2 1 341.35 307.19 16.35 o 14 2 1 771.14 867.16 36.86 o 16 2 1 119.51 120.46 16.46 o -17 3 1 2.04 2.63 7.64 o -15 3 1 1.74 35.94 10.17 o -13 3 1 143.51 181.04 13.71 o -11 3 1 1682.60 1586.46 40.04 o -9 3 1 160.05 179.17 9.79 o -7 3 1 478.75 428.34 22.29 o -5 3 1 4133.45 3973.70 70.52 o -3 3 1 224.60 187.10 5.94 o -1 3 1 2259.37 2270.81 22.24 o 1 3 1 411.79 373.13 10.01 o 3 3 1 2439.91 2432.46 28.83 o 5 3 1 4501.40 4617.55 50.45 o 7 3 1 3573.72 3365.51 45.72 o 9 3 1 807.91 782.81 23.41 o 11 3 1 318.43 301.82 16.78 o 13 3 1 20.13 30.03 8.34 o 15 3 1 563.77 548.56 25.86 o 17 3 1 7.28 24.75 15.38 o -16 4 1 147.88 181.02 21.97 o -14 4 1 218.15 213.52 16.03 o -12 4 1 4.05 -2.49 4.12 o -10 4 1 399.44 293.55 12.12 o -8 4 1 191.66 163.08 8.12 o -6 4 1 331.54 326.66 8.69 o -4 4 1 8824.06 9219.63 110.28 o -2 4 1 5542.99 5553.85 53.93 o 0 4 1 19254.93 18212.19 182.23 o 2 4 1 2152.33 2270.91 29.56 o 4 4 1 535.69 443.74 10.07 o 6 4 1 2464.71 2457.81 50.70 o 8 4 1 369.62 363.39 13.50 o 10 4 1 214.19 212.54 11.59 o 12 4 1 5.07 17.81 8.43 o 14 4 1 417.77 402.92 22.90 o 16 4 1 17.44 34.97 12.28 o -17 5 1 206.12 216.77 27.34 o -15 5 1 2245.50 2598.46 102.89 o -13 5 1 44.29 46.10 8.71 o -11 5 1 6.48 17.67 8.73 o -9 5 1 4259.63 4064.18 76.96 o -7 5 1 1505.55 1483.18 54.66 o -5 5 1 8334.13 8371.04 139.20 o -3 5 1 13394.87 12750.16 170.48 o -1 5 1 2463.01 2564.40 32.99 o 1 5 1 41195.38 40696.61 427.40 o 3 5 1 6656.75 7108.27 83.34 o 5 5 1 2883.09 3294.67 40.16 o 7 5 1 178.91 216.14 9.16 o 9 5 1 437.23 437.08 16.77 o 11 5 1 330.10 322.33 16.61 o 13 5 1 313.26 319.45 19.97 o 15 5 1 144.92 208.31 22.97 o -16 6 1 1549.71 1571.02 69.45 o -14 6 1 271.16 222.28 22.75 o -12 6 1 161.81 216.99 16.08 o -10 6 1 1298.90 1427.42 44.75 o -8 6 1 465.67 413.84 17.01 o -6 6 1 1.24 21.33 3.20 o -4 6 1 3030.20 3086.36 52.57 o -2 6 1 2727.93 2721.39 36.56 o 0 6 1 1288.75 1351.30 22.13 o 2 6 1 1038.55 1221.47 19.38 o 4 6 1 136.95 136.48 4.94 o 6 6 1 1750.49 2208.64 62.35 o 8 6 1 312.36 264.99 10.90 o 10 6 1 69.98 82.18 8.76 o 12 6 1 4288.36 4305.98 109.90 o 14 6 1 1691.38 1643.01 70.59 o 16 6 1 446.74 358.67 27.56 o -15 7 1 0.03 14.76 12.13 o -13 7 1 290.41 309.48 21.89 o -11 7 1 399.48 409.91 27.02 o -9 7 1 1715.29 1586.28 66.40 o -7 7 1 1572.56 1769.14 51.48 o -5 7 1 3808.79 3861.19 75.77 o -3 7 1 110.22 86.48 4.82 o -1 7 1 107.91 190.55 6.81 o 1 7 1 353.42 372.71 9.71 o 3 7 1 3599.98 4390.16 112.57 o 5 7 1 12.96 12.08 3.40 o 7 7 1 519.49 575.81 16.68 o 9 7 1 63.01 81.65 7.34 o 11 7 1 1147.96 1129.10 44.64 o 13 7 1 2429.25 2682.66 105.27 o 15 7 1 648.81 564.75 37.82 o -16 8 1 44.12 75.27 17.01 o -14 8 1 0.02 0.14 6.76 o -12 8 1 2.12 6.92 7.58 o -10 8 1 0.05 26.19 8.65 o -8 8 1 53.15 76.49 15.81 o -6 8 1 3.68 8.92 4.75 o -4 8 1 623.88 543.90 17.07 o -2 8 1 34.17 51.30 4.29 o 0 8 1 21.46 24.14 3.23 o 2 8 1 25.09 22.26 3.34 o 4 8 1 25.39 29.48 4.50 o 6 8 1 1.07 0.56 2.52 o 8 8 1 139.25 133.76 13.86 o 10 8 1 5.44 7.07 6.75 o 12 8 1 241.22 245.53 29.71 o 14 8 1 28.61 40.83 10.95 o -15 9 1 0.07 29.85 12.68 o -13 9 1 38.29 61.57 13.76 o -11 9 1 0.30 0.55 6.94 o -9 9 1 187.13 207.36 16.21 o -7 9 1 397.36 363.20 19.78 o -5 9 1 994.45 931.67 26.21 o -3 9 1 188.12 224.53 8.97 o -1 9 1 23.94 28.62 4.33 o 1 9 1 157.91 186.06 16.88 o 3 9 1 2423.99 2406.68 42.56 o 5 9 1 56.61 52.94 6.80 o 7 9 1 165.65 150.24 14.60 o 9 9 1 1.24 6.88 9.52 o 11 9 1 49.58 90.50 15.23 o 13 9 1 1.98 2.44 8.84 o -14 10 1 162.38 197.48 21.75 o -12 10 1 16.30 4.81 7.02 o -10 10 1 803.04 753.86 39.01 o -8 10 1 139.77 156.65 14.69 o -6 10 1 602.10 632.65 20.88 o -4 10 1 246.20 218.39 11.92 o -2 10 1 920.55 966.21 23.11 o 0 10 1 1791.67 1697.80 36.39 o 2 10 1 296.45 324.33 13.83 o 4 10 1 134.82 119.91 9.23 o 6 10 1 161.87 145.69 13.73 o 8 10 1 341.28 366.92 24.43 o 10 10 1 0.45 29.02 9.91 o 12 10 1 548.90 498.19 30.97 o -13 11 1 14.02 1.77 9.46 o -11 11 1 0.63 -8.81 10.23 o -9 11 1 297.07 299.36 21.85 o -7 11 1 240.10 204.47 19.88 o -5 11 1 2065.99 2070.59 54.97 o -3 11 1 2269.04 2088.83 55.66 o -1 11 1 1010.77 949.96 24.26 o 1 11 1 3259.18 3298.36 66.60 o 3 11 1 38.55 44.86 8.54 o 5 11 1 302.76 211.58 13.17 o 7 11 1 161.34 144.91 15.48 o 9 11 1 383.14 463.05 27.63 o 11 11 1 161.20 191.86 22.47 o -12 12 1 2.24 30.06 13.06 o -10 12 1 758.38 671.09 37.06 o -8 12 1 272.11 314.32 23.08 o -6 12 1 421.28 418.77 27.05 o -4 12 1 7847.08 7995.84 183.91 o -2 12 1 109.32 91.66 15.79 o 0 12 1 9876.15 9830.51 181.99 o 2 12 1 1456.17 1471.67 35.21 o 4 12 1 42.36 59.84 12.19 o 6 12 1 706.96 623.26 35.93 o 8 12 1 149.80 154.81 18.03 o 10 12 1 150.33 113.36 18.89 o -11 13 1 7.40 30.70 15.94 o -9 13 1 13.01 22.00 10.98 o -7 13 1 194.01 238.20 19.63 o -5 13 1 215.04 184.68 14.16 o -3 13 1 302.06 307.21 20.12 o -1 13 1 1195.51 1161.03 39.54 o 1 13 1 521.12 484.56 17.39 o 3 13 1 585.84 516.11 22.82 o 5 13 1 36.66 39.67 11.24 o 7 13 1 93.60 78.16 13.83 o 9 13 1 405.37 343.01 28.89 o -10 14 1 154.71 144.90 19.88 o -8 14 1 2.06 6.13 7.94 o -6 14 1 72.97 77.48 13.52 o -4 14 1 88.35 110.98 16.11 o -2 14 1 207.89 237.36 18.17 o 0 14 1 112.44 68.55 13.37 o 2 14 1 24.59 25.77 8.72 o 4 14 1 9.18 1.58 6.14 o 6 14 1 28.09 49.23 13.78 o 8 14 1 129.89 107.83 20.47 o -7 15 1 396.69 416.36 31.23 o -5 15 1 81.69 92.77 16.57 o -3 15 1 78.21 78.55 12.62 o -1 15 1 206.37 199.49 19.26 o 1 15 1 58.44 73.36 14.89 o 3 15 1 647.23 656.32 31.57 o 5 15 1 6.51 11.19 9.43 o 7 15 1 54.21 64.92 17.87 o -4 16 1 77.67 92.89 17.58 o -2 16 1 558.55 563.99 34.75 o 0 16 1 105.42 103.34 15.02 o 2 16 1 693.15 704.43 42.02 o 4 16 1 2.53 6.60 9.70 o -18 0 2 54.25 88.22 22.27 o -16 0 2 29.36 43.57 18.77 o -14 0 2 1858.48 1877.38 76.50 o -12 0 2 196.72 171.06 13.36 o -10 0 2 946.26 1050.01 53.58 o -8 0 2 493.19 615.13 18.65 o -6 0 2 6997.07 6669.75 114.30 o -2 0 2 13682.13 12715.97 107.51 o 0 0 2 14390.78 13745.07 123.07 o 2 0 2 2983.63 2804.38 40.85 o 4 0 2 20931.35 20543.67 315.85 o 6 0 2 6841.30 7524.63 373.98 o 8 0 2 502.21 591.54 24.31 o 10 0 2 40.73 43.08 8.30 o 12 0 2 532.09 528.39 29.13 o 14 0 2 18.66 39.89 11.00 o 16 0 2 396.54 478.37 52.67 o -17 1 2 5.91 17.43 13.54 o -15 1 2 2.49 26.83 8.82 o -13 1 2 485.33 492.47 18.30 o -11 1 2 264.87 210.07 9.19 o -9 1 2 160.59 165.65 8.47 o -7 1 2 3213.83 3999.66 55.84 o -5 1 2 741.28 707.61 11.45 o -3 1 2 7091.21 6598.82 61.34 o -1 1 2 4810.71 4167.31 25.70 o 1 1 2 4453.83 4202.15 39.85 o 3 1 2 1500.67 1531.54 19.56 o 5 1 2 3386.85 3057.87 42.61 o 7 1 2 2327.32 2411.27 48.44 o 9 1 2 6866.82 7150.54 120.80 o 11 1 2 213.68 218.55 11.40 o 13 1 2 581.15 654.75 26.04 o 15 1 2 413.41 442.54 31.55 o -18 2 2 41.06 37.31 19.73 o -16 2 2 26.01 45.58 9.38 o -14 2 2 3.05 48.33 13.58 o -12 2 2 171.42 220.69 17.08 o -10 2 2 453.37 376.50 11.50 o -8 2 2 712.96 628.71 13.54 o -6 2 2 253.29 358.47 8.03 o -4 2 2 13.93 23.99 1.68 o -2 2 2 2449.33 2313.72 33.90 o 0 2 2 7892.65 7199.01 57.81 o 2 2 2 6157.49 5903.00 60.22 o 4 2 2 1248.45 1232.77 19.71 o 6 2 2 605.70 534.78 12.32 o 8 2 2 2759.45 2852.78 49.73 o 10 2 2 6.72 13.22 4.58 o 12 2 2 15.46 16.97 6.04 o 14 2 2 57.53 75.17 12.03 o 16 2 2 0.98 22.78 11.89 o -17 3 2 42.16 49.81 12.15 o -15 3 2 134.02 106.20 12.37 o -13 3 2 258.80 256.63 14.25 o -11 3 2 52.60 17.57 6.99 o -9 3 2 2325.66 2351.80 36.73 o -7 3 2 571.87 460.94 9.29 o -5 3 2 8097.63 7712.54 81.06 o -3 3 2 2407.27 2560.54 33.65 o -1 3 2 1103.30 913.87 15.66 o 1 3 2 7466.71 7229.75 75.19 o 3 3 2 12264.38 12637.82 137.34 o 5 3 2 4850.17 5123.08 83.57 o 7 3 2 61.43 59.62 4.22 o 9 3 2 1590.29 1587.90 32.28 o 11 3 2 391.43 425.83 19.84 o 13 3 2 142.91 135.05 12.99 o 15 3 2 0.09 -7.54 8.28 o -18 4 2 25.96 41.59 16.92 o -16 4 2 2.12 17.77 7.79 o -14 4 2 87.71 166.50 14.64 o -12 4 2 68.03 34.02 6.05 o -10 4 2 451.73 405.98 22.77 o -8 4 2 26.91 28.92 4.15 o -6 4 2 0.00 10.55 3.31 o -4 4 2 818.75 587.32 12.80 o -2 4 2 465.61 411.28 10.34 o 0 4 2 0.77 5.11 2.72 o 2 4 2 6002.68 5915.87 108.67 o 4 4 2 476.16 559.11 10.69 o 6 4 2 21.87 39.41 5.44 o 8 4 2 26.32 31.98 3.56 o 10 4 2 0.20 2.56 4.77 o 12 4 2 816.53 855.04 31.65 o 14 4 2 217.40 242.15 20.85 o 16 4 2 62.78 58.06 13.35 o -17 5 2 3.56 9.56 12.23 o -15 5 2 21.38 50.87 10.69 o -13 5 2 45.29 40.78 6.94 o -11 5 2 320.29 347.55 34.14 o -9 5 2 264.75 305.18 11.61 o -7 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