#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/46/2214661.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_2214661_Fobs loop_ _publ_author_name 'Fu, Xiao-Juan' 'Zhang, Zhi-Hui' 'Du, Miao' _publ_section_title ; Isophthalic acid--3,6-bis(2-pyrazinyl)-1,4-dihydro-1,2,4,5-tetrazine (1/1) ; _journal_coeditor_code GG3096 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3530 _journal_volume 63 _journal_year 2007 _space_group_IT_number 52 _symmetry_space_group_name_Hall '-P 2a 2bc' _symmetry_space_group_name_H-M 'P n n a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 13.5457 _cell_length_b 33.6545 _cell_length_c 3.7035 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file gg3096Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in Pnna' _shelx_refln_list_code 4 _shelx_f_calc_maximum 278.67 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z' '-x+1/2, y+1/2, -z+1/2' 'x, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z' 'x-1/2, -y-1/2, z-1/2' '-x, 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 6445.43 6051.60 240.09 o 4 0 0 674.45 597.03 26.27 o 6 0 0 8769.54 8902.93 354.09 o 8 0 0 2009.24 1906.82 79.48 o 10 0 0 300.46 344.90 22.55 o 12 0 0 205.49 164.17 26.70 o 14 0 0 164.46 84.43 27.49 o 16 0 0 291.74 285.59 59.43 o 2 1 0 45.14 49.42 4.53 o 4 1 0 1.05 -7.16 4.77 o 6 1 0 8875.60 9098.40 256.16 o 8 1 0 1174.99 1158.13 35.67 o 10 1 0 298.18 315.00 17.78 o 12 1 0 1.67 3.51 16.47 o 14 1 0 5.76 3.30 18.76 o 16 1 0 0.82 -0.54 28.48 o 2 2 0 1233.20 1118.18 35.32 o 4 2 0 342.32 298.35 16.39 o 6 2 0 1502.22 1558.85 45.56 o 8 2 0 690.79 784.29 25.60 o 10 2 0 0.29 -7.46 10.98 o 12 2 0 1207.51 1057.55 45.38 o 14 2 0 147.22 192.57 22.53 o 16 2 0 206.66 176.06 26.74 o 2 3 0 16522.53 16573.12 512.34 o 4 3 0 584.43 602.78 18.81 o 6 3 0 540.75 522.30 17.49 o 8 3 0 53.35 59.62 7.94 o 10 3 0 1.20 2.57 10.95 o 12 3 0 14.69 -7.88 16.40 o 14 3 0 131.23 85.65 21.17 o 16 3 0 16.81 31.63 24.41 o 0 4 0 836.92 745.00 37.70 o 2 4 0 7455.53 6760.92 233.52 o 4 4 0 20.72 30.87 4.76 o 6 4 0 41.48 66.25 11.95 o 8 4 0 490.64 583.44 19.93 o 10 4 0 337.04 355.20 18.54 o 12 4 0 59.95 11.86 16.54 o 14 4 0 15.09 15.01 18.55 o 16 4 0 18.57 26.60 26.96 o 2 5 0 108.13 96.94 6.47 o 4 5 0 1232.05 1106.41 32.81 o 6 5 0 38.80 42.67 7.54 o 8 5 0 580.86 674.31 22.66 o 10 5 0 328.12 357.91 18.75 o 12 5 0 420.81 404.57 32.94 o 14 5 0 615.48 567.77 33.61 o 16 5 0 36.29 58.88 28.00 o 0 6 0 383.20 311.46 17.69 o 2 6 0 27426.15 28466.99 982.58 o 4 6 0 1007.19 955.76 28.45 o 6 6 0 864.74 805.63 25.41 o 8 6 0 1861.00 1845.74 54.92 o 10 6 0 89.07 91.61 12.65 o 12 6 0 462.54 542.93 28.35 o 14 6 0 15.82 32.18 19.35 o 2 7 0 15.00 2.37 5.94 o 4 7 0 813.86 780.86 26.71 o 6 7 0 341.59 389.94 21.58 o 8 7 0 4415.82 4620.64 132.00 o 10 7 0 6.91 12.52 12.02 o 12 7 0 1292.42 1274.84 46.40 o 14 7 0 77.08 31.16 21.33 o 0 8 0 763.55 646.28 34.89 o 2 8 0 1598.99 1351.33 56.13 o 4 8 0 200.86 183.73 11.13 o 6 8 0 132.11 162.41 9.71 o 8 8 0 0.12 0.45 8.06 o 10 8 0 314.31 297.25 17.61 o 12 8 0 921.07 891.06 35.49 o 14 8 0 394.18 348.99 29.67 o 2 9 0 2278.79 2119.53 87.77 o 4 9 0 11777.82 11564.86 400.51 o 6 9 0 10.72 11.11 6.37 o 8 9 0 594.30 615.83 24.41 o 10 9 0 18.31 7.35 17.31 o 12 9 0 222.84 234.31 18.34 o 14 9 0 48.10 23.60 25.03 o 0 10 0 6.98 2.68 9.47 o 2 10 0 1.46 7.73 7.75 o 4 10 0 5510.30 5396.21 187.89 o 6 10 0 1166.45 1238.83 37.50 o 8 10 0 0.93 -10.64 11.33 o 10 10 0 1483.87 1484.43 51.49 o 12 10 0 3091.99 2965.82 126.70 o 14 10 0 38.10 65.55 24.15 o 2 11 0 433.52 462.44 22.84 o 4 11 0 1293.74 1290.29 48.93 o 6 11 0 1271.46 1388.54 52.11 o 8 11 0 44.14 63.08 11.68 o 10 11 0 436.81 440.81 22.29 o 12 11 0 134.23 136.69 19.47 o 14 11 0 0.09 4.91 23.68 o 0 12 0 1474.01 1593.03 81.91 o 2 12 0 838.34 749.56 29.37 o 4 12 0 188.69 199.63 14.42 o 6 12 0 1013.20 1008.65 39.03 o 8 12 0 292.14 304.92 16.51 o 10 12 0 3719.06 3581.00 115.38 o 12 12 0 15.15 -1.24 16.41 o 14 12 0 185.14 163.21 27.82 o 2 13 0 59.74 53.29 8.04 o 4 13 0 4689.18 4747.44 195.21 o 6 13 0 0.70 5.07 10.04 o 8 13 0 5.50 -8.53 12.09 o 10 13 0 3409.75 3484.85 127.14 o 12 13 0 5.01 -25.63 18.12 o 14 13 0 151.22 170.80 33.46 o 0 14 0 931.11 803.14 44.64 o 2 14 0 2799.35 2636.86 94.37 o 4 14 0 6340.27 6672.79 272.02 o 6 14 0 0.17 3.73 12.19 o 8 14 0 562.40 545.60 30.64 o 10 14 0 19.53 -10.86 23.46 o 12 14 0 0.37 9.98 38.56 o 14 14 0 120.45 51.40 30.75 o 2 15 0 15992.12 16022.08 561.24 o 4 15 0 1.79 -3.91 13.00 o 6 15 0 278.53 309.92 21.43 o 8 15 0 887.68 844.92 42.80 o 10 15 0 1639.83 1634.09 74.46 o 12 15 0 1253.09 1286.44 78.63 o 14 15 0 2.02 2.93 33.72 o 0 16 0 1529.74 1438.25 76.06 o 2 16 0 3909.08 3687.33 131.24 o 4 16 0 38.05 51.13 11.85 o 6 16 0 72.12 114.92 21.50 o 8 16 0 3923.63 3789.21 159.07 o 10 16 0 789.16 825.30 64.05 o 12 16 0 380.63 462.47 44.36 o 14 16 0 137.37 119.10 68.67 o 2 17 0 1616.52 1593.97 58.98 o 4 17 0 1683.15 1666.93 72.76 o 6 17 0 12.46 27.37 18.31 o 8 17 0 1533.86 1500.10 67.97 o 10 17 0 1764.41 1642.34 75.88 o 12 17 0 380.79 380.43 41.77 o 14 17 0 132.22 243.99 86.70 o 0 18 0 171.24 185.47 18.37 o 2 18 0 2380.70 2223.70 80.73 o 4 18 0 1133.22 1212.42 48.81 o 6 18 0 109.62 124.49 28.53 o 8 18 0 414.99 459.37 30.09 o 10 18 0 48.72 37.33 29.00 o 12 18 0 346.90 382.75 146.41 o 14 18 0 91.68 107.79 39.16 o 2 19 0 34.49 52.99 14.66 o 4 19 0 770.35 818.98 52.49 o 6 19 0 285.92 268.72 21.82 o 8 19 0 1461.66 1374.60 64.57 o 10 19 0 1768.03 1731.49 98.53 o 12 19 0 19.31 37.19 76.31 o 14 19 0 112.76 153.48 46.52 o 0 20 0 484.17 441.42 30.13 o 2 20 0 569.56 582.47 26.14 o 4 20 0 26.37 36.65 11.92 o 6 20 0 2304.89 2191.21 94.68 o 8 20 0 19.71 38.13 22.54 o 10 20 0 572.98 576.68 46.68 o 12 20 0 66.61 119.36 55.07 o 2 21 0 28.45 6.85 12.89 o 4 21 0 1069.70 1191.01 47.17 o 6 21 0 38.23 24.50 17.52 o 8 21 0 10.14 3.79 19.81 o 10 21 0 1277.05 1242.03 105.18 o 12 21 0 132.35 150.10 34.64 o 0 22 0 472.40 517.32 34.98 o 2 22 0 819.22 861.01 35.57 o 4 22 0 121.46 152.17 18.48 o 6 22 0 49.04 60.78 18.04 o 8 22 0 113.84 108.76 21.89 o 10 22 0 798.48 979.85 66.32 o 12 22 0 105.75 134.33 39.23 o 2 23 0 281.19 299.97 20.66 o 4 23 0 0.50 -8.21 12.84 o 6 23 0 284.74 321.45 21.25 o 8 23 0 1505.03 1410.13 66.94 o 10 23 0 648.52 593.42 50.24 o 12 23 0 19.51 -18.72 33.46 o 0 24 0 163.69 171.96 27.29 o 2 24 0 799.99 797.66 34.36 o 4 24 0 301.00 285.15 19.93 o 6 24 0 361.43 380.08 23.85 o 8 24 0 23.21 -37.91 25.27 o 10 24 0 42.99 13.26 31.30 o 12 24 0 0.31 -9.12 34.40 o 2 25 0 206.96 237.11 33.77 o 4 25 0 455.31 470.74 38.74 o 6 25 0 40.94 46.80 15.83 o 8 25 0 169.83 158.35 32.85 o 10 25 0 288.25 303.54 53.15 o 12 25 0 1.20 -22.99 35.23 o 0 26 0 640.27 665.74 44.41 o 2 26 0 596.27 572.94 28.69 o 4 26 0 266.75 248.10 19.57 o 6 26 0 435.53 392.16 29.38 o 8 26 0 519.54 422.93 86.94 o 10 26 0 370.07 427.66 116.63 o 12 26 0 12.09 -26.16 37.83 o 2 27 0 179.00 220.87 19.72 o 4 27 0 718.47 747.65 40.90 o 6 27 0 8.91 9.89 19.64 o 8 27 0 402.91 375.45 41.32 o 10 27 0 88.39 89.31 46.75 o 0 28 0 703.27 731.46 52.74 o 2 28 0 2064.64 2123.77 80.06 o 4 28 0 257.33 257.91 31.19 o 6 28 0 3.25 -1.89 25.48 o 8 28 0 123.79 66.07 37.49 o 10 28 0 5.22 -14.82 35.02 o 2 29 0 4649.02 4602.80 165.48 o 4 29 0 361.85 356.32 41.30 o 6 29 0 514.57 530.81 128.90 o 8 29 0 0.03 -24.24 31.38 o 10 29 0 125.20 103.05 39.94 o 0 30 0 2276.50 2462.61 134.92 o 2 30 0 414.26 516.95 28.45 o 4 30 0 1193.29 1197.83 59.61 o 6 30 0 0.30 -3.61 28.19 o 8 30 0 23.56 35.20 34.01 o 10 30 0 40.44 55.82 39.28 o 2 31 0 246.22 322.88 33.80 o 4 31 0 4.92 21.43 20.15 o 6 31 0 201.59 203.75 50.32 o 8 31 0 121.90 141.46 36.09 o 10 31 0 22.87 -11.11 41.49 o 0 32 0 6772.97 6866.88 346.80 o 2 32 0 1387.21 1444.58 68.26 o 4 32 0 594.03 447.21 43.37 o 6 32 0 93.65 64.51 33.73 o 8 32 0 276.96 301.04 43.36 o 2 33 0 30.62 73.23 23.84 o 4 33 0 27.33 65.41 44.03 o 6 33 0 387.16 382.03 61.09 o 8 33 0 109.27 163.35 78.24 o 0 34 0 27.67 -13.22 41.34 o 2 34 0 83.07 98.30 30.67 o 4 34 0 9.34 -27.51 31.02 o 6 34 0 37.70 69.87 36.71 o 8 34 0 189.42 171.43 42.55 o 2 35 0 127.15 195.34 28.51 o 4 35 0 596.73 645.75 65.38 o 6 35 0 118.25 97.79 56.56 o 0 36 0 36.64 30.94 36.92 o 2 36 0 607.97 701.22 74.78 o 4 36 0 150.84 160.80 38.56 o 6 36 0 191.81 202.64 51.86 o 2 37 0 26.72 37.18 42.15 o 4 37 0 42.18 33.61 37.74 o 6 37 0 4.27 -18.66 61.91 o 0 38 0 2.62 26.04 44.09 o 2 38 0 0.22 49.19 43.89 o 4 38 0 14.82 43.56 55.91 o 2 39 0 26.43 63.63 43.96 o 1 0 1 6960.63 6550.89 265.77 o 3 0 1 19.71 22.46 5.38 o 5 0 1 286.26 249.03 12.06 o 7 0 1 6.01 10.02 8.35 o 9 0 1 198.03 199.21 20.99 o 11 0 1 486.90 475.06 27.92 o 13 0 1 67.98 30.96 21.31 o 15 0 1 96.00 81.07 26.68 o 0 1 1 1385.55 1271.84 65.22 o 1 1 1 489.35 450.36 13.44 o 2 1 1 12262.32 11892.44 292.72 o 3 1 1 167.27 174.13 6.83 o 4 1 1 0.12 -6.10 4.07 o 5 1 1 48.73 57.11 5.54 o 6 1 1 552.66 544.35 15.17 o 7 1 1 197.67 244.29 9.34 o 8 1 1 1142.49 1130.33 27.84 o 9 1 1 88.58 86.24 8.56 o 10 1 1 7.89 7.40 8.64 o 11 1 1 147.96 155.59 11.75 o 12 1 1 9.17 -1.19 10.81 o 13 1 1 225.48 242.82 18.47 o 14 1 1 8.04 17.86 16.50 o 15 1 1 46.71 36.81 18.33 o 1 2 1 5490.24 5138.36 135.25 o 2 2 1 5076.96 5111.77 126.43 o 3 2 1 546.61 515.76 13.67 o 4 2 1 543.68 508.78 13.11 o 5 2 1 1274.67 1203.10 28.15 o 6 2 1 0.93 8.50 5.39 o 7 2 1 405.64 402.50 12.23 o 8 2 1 1778.38 1779.31 41.44 o 9 2 1 0.11 -3.35 7.52 o 10 2 1 44.00 51.45 9.13 o 11 2 1 359.60 357.33 14.27 o 12 2 1 86.02 106.40 12.51 o 13 2 1 81.68 71.07 15.06 o 14 2 1 55.85 29.47 16.57 o 15 2 1 3.82 -7.51 18.43 o 0 3 1 15.43 1.57 6.42 o 1 3 1 17137.00 17101.39 393.58 o 2 3 1 3599.30 3436.07 90.62 o 3 3 1 0.25 -0.32 4.12 o 4 3 1 318.01 294.42 8.65 o 5 3 1 948.23 912.89 21.94 o 6 3 1 21.99 22.89 5.38 o 7 3 1 376.45 418.34 12.61 o 8 3 1 395.34 407.83 13.51 o 9 3 1 181.03 214.46 13.14 o 10 3 1 18.99 22.93 8.81 o 11 3 1 32.42 31.38 10.24 o 12 3 1 2.83 1.31 11.53 o 13 3 1 419.77 443.71 19.81 o 14 3 1 230.81 213.17 20.03 o 15 3 1 129.55 158.52 23.35 o 1 4 1 14338.92 14311.99 349.01 o 2 4 1 34.63 28.84 4.05 o 3 4 1 35.25 46.34 4.38 o 4 4 1 1000.17 937.17 24.84 o 5 4 1 805.50 789.96 19.53 o 6 4 1 1996.92 2081.99 50.02 o 7 4 1 734.54 736.66 19.06 o 8 4 1 560.42 539.37 18.11 o 9 4 1 311.35 335.31 12.47 o 10 4 1 78.65 107.40 11.79 o 11 4 1 290.59 280.01 13.92 o 12 4 1 124.46 92.68 13.19 o 13 4 1 38.55 27.94 14.07 o 14 4 1 26.51 33.97 16.07 o 15 4 1 7.29 11.05 18.23 o 0 5 1 77654.24 88808.91 3049.93 o 1 5 1 2201.57 2125.42 56.41 o 2 5 1 1037.24 969.50 26.66 o 3 5 1 1334.57 1298.48 35.52 o 4 5 1 464.83 453.20 13.43 o 5 5 1 1339.11 1382.45 31.92 o 6 5 1 2057.37 2095.37 47.66 o 7 5 1 2008.93 2050.50 47.03 o 8 5 1 209.47 192.91 9.31 o 9 5 1 55.71 66.69 8.49 o 10 5 1 42.68 34.38 9.49 o 11 5 1 3.01 8.65 10.29 o 12 5 1 1230.93 1233.85 36.06 o 13 5 1 332.30 308.99 17.33 o 14 5 1 0.49 -11.87 15.77 o 15 5 1 2.38 9.15 21.15 o 1 6 1 5192.22 5106.16 143.90 o 2 6 1 632.87 615.21 18.00 o 3 6 1 223.36 204.06 8.46 o 4 6 1 205.36 189.27 6.77 o 5 6 1 147.97 157.00 7.51 o 6 6 1 216.26 219.67 8.43 o 7 6 1 35.39 24.93 6.28 o 8 6 1 70.57 80.38 7.73 o 9 6 1 11.81 15.38 9.69 o 10 6 1 310.31 315.26 13.85 o 11 6 1 4.84 3.26 10.97 o 12 6 1 121.88 128.09 16.20 o 13 6 1 58.31 70.88 13.92 o 14 6 1 0.12 -1.61 16.12 o 15 6 1 10.13 12.65 21.21 o 0 7 1 30.88 46.86 4.95 o 1 7 1 1646.66 1729.08 43.50 o 2 7 1 1445.58 1408.38 41.18 o 3 7 1 1016.74 978.05 25.54 o 4 7 1 164.34 165.90 6.38 o 5 7 1 15.05 15.34 5.69 o 6 7 1 1555.63 1594.09 38.93 o 7 7 1 28.02 49.19 7.81 o 8 7 1 14.40 1.93 6.99 o 9 7 1 124.52 119.47 9.78 o 10 7 1 467.19 438.95 16.36 o 11 7 1 16.82 2.17 11.44 o 12 7 1 250.58 249.37 15.67 o 13 7 1 184.17 171.57 15.69 o 14 7 1 0.01 -22.76 15.66 o 15 7 1 0.00 -5.89 19.59 o 1 8 1 252.08 212.97 7.48 o 2 8 1 875.08 821.64 23.47 o 3 8 1 1217.38 1245.94 34.46 o 4 8 1 23.61 12.58 4.47 o 5 8 1 6.61 6.15 5.41 o 6 8 1 379.35 349.70 11.49 o 7 8 1 292.15 312.61 11.45 o 8 8 1 34.25 43.58 7.48 o 9 8 1 16.37 13.30 8.66 o 10 8 1 543.55 562.72 18.65 o 11 8 1 624.87 608.61 22.07 o 12 8 1 5.09 -6.91 12.16 o 13 8 1 87.09 84.67 15.68 o 14 8 1 7.53 14.54 16.01 o 15 8 1 2.09 -2.86 19.94 o 0 9 1 2802.24 2562.01 80.76 o 1 9 1 1037.97 993.19 24.50 o 2 9 1 5.16 -0.79 4.91 o 3 9 1 2148.06 2072.47 55.76 o 4 9 1 2014.31 2180.48 54.43 o 5 9 1 345.74 389.87 12.82 o 6 9 1 3.31 3.86 8.02 o 7 9 1 5.17 0.18 6.81 o 8 9 1 287.35 301.41 17.22 o 9 9 1 537.03 526.19 17.36 o 10 9 1 286.19 304.71 14.98 o 11 9 1 1297.04 1294.79 47.36 o 12 9 1 3.95 -9.63 13.24 o 13 9 1 80.73 90.12 16.36 o 14 9 1 35.85 16.47 16.61 o 15 9 1 194.11 162.93 22.81 o 1 10 1 1093.33 1153.71 28.09 o 2 10 1 4691.16 4536.47 128.52 o 3 10 1 30.54 37.31 5.75 o 4 10 1 198.75 219.21 9.63 o 5 10 1 1786.02 1872.94 47.79 o 6 10 1 0.16 -5.01 6.31 o 7 10 1 52.64 65.29 8.21 o 8 10 1 0.11 -5.01 8.32 o 9 10 1 1055.22 1074.86 30.62 o 10 10 1 758.70 794.07 35.12 o 11 10 1 663.45 668.79 23.41 o 12 10 1 81.94 83.32 14.78 o 13 10 1 7.47 26.41 15.57 o 14 10 1 95.75 48.62 17.05 o 15 10 1 1.00 10.83 20.31 o 0 11 1 151.72 149.62 8.33 o 1 11 1 3894.45 3792.46 100.15 o 2 11 1 25.39 14.40 5.07 o 3 11 1 862.01 830.00 26.22 o 4 11 1 231.15 228.64 13.51 o 5 11 1 0.74 -11.54 7.69 o 6 11 1 16.33 12.56 10.36 o 7 11 1 8.72 26.86 7.95 o 8 11 1 409.72 414.21 15.68 o 9 11 1 0.00 -2.53 9.80 o 10 11 1 212.36 219.26 16.24 o 11 11 1 29.55 52.81 14.99 o 12 11 1 498.60 504.16 25.51 o 13 11 1 86.00 68.65 22.03 o 14 11 1 24.68 28.86 19.36 o 15 11 1 0.01 -7.22 21.72 o 1 12 1 2267.75 2284.10 51.59 o 2 12 1 630.60 655.45 18.33 o 3 12 1 31.96 38.54 6.44 o 4 12 1 792.18 809.16 24.45 o 5 12 1 407.63 425.49 18.66 o 6 12 1 235.11 223.28 13.54 o 7 12 1 1247.17 1232.91 36.50 o 8 12 1 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