#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/02/2200202.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_2200202_Fobs loop_ _publ_author_name 'Liu, He' 'Du, Miao' 'Bu, Xian-He' _publ_section_title ; 3,6-Di-2-pyridinio-1,2,4,5-tetrazine diperchlorate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o127 _journal_page_last o128 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 87.454 _cell_angle_beta 85.360 _cell_angle_gamma 85.004 _cell_length_a 5.6592 _cell_length_b 8.5549 _cell_length_c 8.7070 _exptl_crystal_F_000 222.00 _reflns_d_resolution_high 0.8402 _[local]_cod_data_source_file ob6021Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ; ; _shelx_refln_list_code 4 _shelx_f_calc_maximum 86.56 _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' 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 1 0 0 319.78 330.94 2.33 o 2 0 0 0.08 0.27 0.14 o 4 0 0 162.97 162.18 2.02 o 5 0 0 31.71 29.07 0.99 o 6 0 0 13.90 10.58 0.74 o -6 1 0 11.10 9.83 0.74 o -5 1 0 18.93 22.60 0.91 o -4 1 0 43.09 46.13 1.12 o -3 1 0 0.06 0.35 0.19 o -1 1 0 4694.06 4635.15 26.34 o 0 1 0 885.28 920.60 9.85 o 1 1 0 1266.72 1157.71 5.25 o 2 1 0 730.37 660.70 4.23 o 4 1 0 162.09 151.92 1.96 o 5 1 0 1.22 1.73 0.37 o 6 1 0 13.57 13.43 0.78 o -6 2 0 39.78 37.89 1.34 o -5 2 0 1.66 1.41 0.41 o -4 2 0 1.84 1.53 0.35 o -3 2 0 594.86 626.66 4.75 o -1 2 0 194.98 196.70 2.05 o 0 2 0 1864.35 1866.41 6.74 o 1 2 0 108.75 107.85 5.05 o 2 2 0 662.51 707.82 3.26 o 3 2 0 21.17 15.58 0.39 o 4 2 0 378.85 381.14 3.33 o 5 2 0 0.17 0.25 0.19 o 6 2 0 1.39 1.57 0.31 o -6 3 0 0.00 -0.10 0.39 o -5 3 0 5.69 6.71 0.64 o -4 3 0 159.73 168.38 2.36 o -3 3 0 91.61 94.34 1.49 o -2 3 0 539.69 524.53 10.73 o -1 3 0 1.06 1.29 1.95 o 0 3 0 493.47 489.85 1.94 o 1 3 0 1339.79 1254.80 7.54 o 2 3 0 101.34 93.97 0.74 o 3 3 0 30.40 45.24 1.03 o 4 3 0 2.97 4.46 0.33 o 5 3 0 12.47 10.18 0.48 o 6 3 0 8.99 8.68 0.78 o -5 4 0 15.85 17.56 0.93 o -4 4 0 48.21 47.00 1.26 o -3 4 0 22.83 24.25 0.83 o -2 4 0 14.25 10.70 0.29 o -1 4 0 34.52 40.47 0.45 o 0 4 0 81.64 115.06 2.62 o 1 4 0 120.03 113.27 1.45 o 2 4 0 784.61 831.17 5.64 o 3 4 0 184.14 196.11 2.27 o 4 4 0 208.04 203.17 2.58 o 5 4 0 6.30 5.95 0.62 o 6 4 0 21.86 21.26 1.03 o -5 5 0 1.97 1.41 0.45 o -4 5 0 1.23 1.16 0.39 o -3 5 0 1.48 1.86 0.65 o -2 5 0 0.01 0.08 0.12 o -1 5 0 187.13 221.03 2.02 o 0 5 0 51.02 55.72 1.12 o 1 5 0 176.41 179.56 1.96 o 2 5 0 668.05 711.69 5.27 o 3 5 0 137.70 130.02 1.88 o 4 5 0 16.03 17.29 0.89 o 5 5 0 155.66 138.33 2.31 o 6 5 0 5.35 6.34 0.68 o -5 6 0 33.35 29.04 1.16 o -4 6 0 1.24 0.81 0.41 o -3 6 0 29.90 28.90 1.10 o -2 6 0 184.45 189.58 2.22 o -1 6 0 1.61 1.66 1.01 o 0 6 0 2.37 3.30 0.29 o 1 6 0 114.19 113.70 1.20 o 2 6 0 165.12 162.16 2.17 o 3 6 0 64.51 62.74 1.36 o 4 6 0 2.42 2.33 0.41 o 5 6 0 5.70 5.60 0.60 o -4 7 0 0.08 0.21 0.35 o -3 7 0 99.63 98.40 1.31 o -2 7 0 3.88 4.01 0.48 o -1 7 0 50.54 52.72 0.85 o 0 7 0 143.58 147.00 1.47 o 1 7 0 56.53 61.50 0.97 o 2 7 0 380.32 405.45 3.24 o 3 7 0 2.31 2.21 0.43 o 4 7 0 0.15 0.27 0.31 o 5 7 0 26.69 25.37 1.09 o -3 8 0 0.22 1.18 0.43 o -2 8 0 90.05 96.53 1.90 o -1 8 0 223.01 218.23 1.96 o 0 8 0 3.55 5.68 0.43 o 1 8 0 115.71 124.57 1.43 o 2 8 0 207.65 212.57 2.93 o 3 8 0 5.59 5.56 0.41 o 4 8 0 9.59 9.85 0.52 o -2 9 0 59.06 60.61 1.61 o -1 9 0 0.48 1.38 0.37 o 0 9 0 47.49 50.82 0.95 o 1 9 0 70.46 79.35 1.24 o 2 9 0 13.44 14.40 0.60 o 3 9 0 4.27 5.14 0.41 o 0 10 0 0.00 0.17 0.35 o 1 10 0 0.65 0.29 0.35 o -1 -10 1 40.26 44.15 1.40 o 0 -10 1 1.28 1.36 0.43 o 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1.36 0.19 o -1 -5 1 431.95 404.46 1.80 o 0 -5 1 1.91 3.01 0.20 o 1 -5 1 2.97 4.48 0.24 o 2 -5 1 14.84 17.21 0.74 o 3 -5 1 0.15 0.41 0.31 o 4 -5 1 436.01 407.93 4.11 o 5 -5 1 3.76 3.68 0.54 o -6 -4 1 13.54 13.08 0.87 o -5 -4 1 15.40 17.00 0.85 o -4 -4 1 76.16 77.40 0.95 o -3 -4 1 104.36 109.76 1.72 o -2 -4 1 142.29 138.62 1.01 o -1 -4 1 3.80 3.96 0.38 o 0 -4 1 0.61 0.76 0.15 o 1 -4 1 398.94 458.32 2.44 o 2 -4 1 6.87 8.83 0.49 o 3 -4 1 442.33 460.59 4.03 o 4 -4 1 157.49 162.66 2.38 o 5 -4 1 1.83 2.05 0.48 o -6 -3 1 0.71 0.48 0.37 o -5 -3 1 192.09 170.96 2.44 o -4 -3 1 308.92 304.27 2.15 o -3 -3 1 149.52 171.11 2.19 o -2 -3 1 443.66 516.80 10.87 o -1 -3 1 272.21 271.53 9.53 o 0 -3 1 293.10 281.49 2.40 o 1 -3 1 0.02 0.17 0.08 o 2 -3 1 81.37 79.84 1.24 o 3 -3 1 253.26 253.35 2.64 o 4 -3 1 7.52 7.52 0.62 o 5 -3 1 11.99 13.61 0.78 o 6 -3 1 1.57 1.38 0.45 o -6 -2 1 0.02 0.12 0.37 o -4 -2 1 0.43 0.16 0.21 o -3 -2 1 177.15 172.14 1.78 o -2 -2 1 196.18 196.35 5.63 o -1 -2 1 42.94 42.62 0.85 o 0 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2.89 o 2 1 1 354.97 348.00 2.81 o 3 1 1 265.24 246.65 2.27 o 4 1 1 18.58 18.86 0.68 o 5 1 1 41.10 40.84 1.10 o 6 1 1 175.29 166.32 2.54 o -6 2 1 3.88 2.58 0.52 o -5 2 1 5.05 7.42 0.62 o -3 2 1 618.88 763.99 5.56 o -2 2 1 155.29 120.31 2.92 o -1 2 1 1460.09 1420.48 10.39 o 0 2 1 281.07 264.23 1.74 o 1 2 1 2744.98 2587.13 14.63 o 2 2 1 35.71 29.46 0.41 o 3 2 1 0.44 0.54 0.14 o 4 2 1 462.81 420.12 5.49 o 5 2 1 136.39 139.01 1.49 o 6 2 1 11.44 11.53 0.52 o -6 3 1 0.07 0.17 0.41 o -5 3 1 39.46 43.65 1.38 o -4 3 1 19.57 23.63 0.93 o -2 3 1 55.91 48.96 0.74 o -1 3 1 148.50 157.76 2.54 o 0 3 1 772.04 693.32 16.48 o 1 3 1 249.37 245.66 2.19 o 2 3 1 515.81 542.76 3.72 o 3 3 1 1086.29 1086.73 4.88 o 4 3 1 34.51 30.08 0.60 o 5 3 1 86.51 87.01 1.16 o 6 3 1 100.62 101.35 2.17 o -5 4 1 21.26 21.03 1.01 o -4 4 1 71.82 77.78 1.65 o -3 4 1 2.00 2.52 0.27 o -2 4 1 124.31 109.33 5.23 o -1 4 1 12.20 14.30 0.45 o 0 4 1 573.62 644.11 7.43 o 1 4 1 514.32 495.87 3.92 o 2 4 1 275.60 307.88 2.87 o 3 4 1 19.98 16.79 0.37 o 4 4 1 218.80 220.83 2.75 o 5 4 1 184.51 173.94 2.64 o 6 4 1 41.72 37.37 1.30 o -5 5 1 32.67 33.36 1.26 o -4 5 1 6.18 5.19 0.60 o -3 5 1 808.83 808.93 27.94 o -2 5 1 0.51 0.67 0.17 o -1 5 1 12.03 12.11 0.31 o 0 5 1 185.39 180.24 1.10 o 1 5 1 17.61 10.99 0.62 o 2 5 1 110.04 101.58 1.59 o 3 5 1 0.09 0.78 0.29 o 4 5 1 75.16 71.17 1.55 o 5 5 1 22.50 20.78 0.99 o 6 5 1 1.62 1.59 0.47 o -5 6 1 3.14 2.09 0.54 o -4 6 1 100.00 91.33 1.82 o -3 6 1 147.17 146.07 2.58 o -2 6 1 35.58 36.36 0.70 o -1 6 1 14.60 18.20 0.38 o 0 6 1 14.82 13.59 0.47 o 1 6 1 32.25 29.46 0.62 o 2 6 1 14.51 16.63 0.83 o 3 6 1 8.23 7.89 0.62 o 4 6 1 2.86 3.39 0.50 o 5 6 1 3.60 3.62 0.58 o -4 7 1 11.51 9.90 0.72 o -3 7 1 73.45 79.13 1.19 o -2 7 1 6.87 8.55 0.64 o -1 7 1 8.25 10.74 0.47 o 0 7 1 0.58 0.45 0.19 o 1 7 1 216.17 222.49 1.92 o 2 7 1 22.57 23.16 0.99 o 3 7 1 73.19 72.39 1.61 o 4 7 1 86.09 77.92 1.74 o 5 7 1 1.82 1.32 0.43 o -3 8 1 53.12 58.71 1.67 o -2 8 1 3.31 4.23 0.54 o -1 8 1 33.69 39.77 1.20 o 0 8 1 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0.74 o 5 -3 2 11.02 10.52 0.72 o 6 -3 2 1.93 2.19 0.52 o -5 -2 2 7.22 9.69 0.68 o -4 -2 2 2.38 2.54 0.37 o -3 -2 2 23.74 27.76 0.72 o -2 -2 2 473.12 576.07 3.99 o -1 -2 2 511.28 511.29 16.34 o 0 -2 2 318.49 330.76 6.16 o 1 -2 2 1172.68 1178.30 8.93 o 2 -2 2 629.48 699.91 4.92 o 3 -2 2 334.12 342.92 3.16 o 4 -2 2 267.54 274.36 2.98 o 5 -2 2 3.98 4.52 0.50 o 6 -2 2 7.55 8.06 0.68 o -5 -1 2 13.74 15.20 0.79 o -4 -1 2 51.30 52.60 1.20 o -3 -1 2 48.66 45.12 0.93 o -2 -1 2 15.79 16.48 0.48 o -1 -1 2 53.76 60.81 1.21 o 0 -1 2 704.77 675.17 9.04 o 1 -1 2 1498.18 1532.42 9.01 o 2 -1 2 82.81 75.01 1.12 o 3 -1 2 89.67 88.77 1.40 o 4 -1 2 27.18 26.07 0.87 o 5 -1 2 0.00 -0.04 0.25 o 6 -1 2 10.34 8.78 0.68 o -6 0 2 12.90 14.75 0.89 o -5 0 2 39.96 39.50 1.22 o -4 0 2 127.21 134.07 2.04 o -3 0 2 8.04 10.78 0.52 o -2 0 2 62.70 56.95 0.95 o -1 0 2 663.73 652.27 4.96 o 0 0 2 1634.68 1556.18 6.62 o 1 0 2 7493.09 7310.16 28.96 o 2 0 2 17.01 27.76 0.68 o 3 0 2 133.46 122.13 1.59 o 4 0 2 93.39 94.45 1.55 o 5 0 2 72.16 69.00 1.45 o 6 0 2 4.59 4.59 0.54 o -6 1 2 4.76 8.02 0.74 o -5 1 2 5.88 7.62 0.66 o -4 1 2 6.82 5.58 0.52 o -3 1 2 136.41 127.42 1.76 o -2 1 2 1164.78 1115.42 4.90 o -1 1 2 97.06 96.82 0.79 o 0 1 2 3033.62 2840.60 11.65 o 1 1 2 4084.45 3991.70 16.01 o 2 1 2 36.32 41.17 0.52 o 3 1 2 169.19 169.42 2.66 o 4 1 2 236.44 216.23 1.71 o 5 1 2 1.05 1.71 0.27 o 6 1 2 2.55 1.32 0.31 o -6 2 2 14.13 13.90 0.89 o -4 2 2 137.95 142.37 2.11 o -3 2 2 333.61 378.20 3.45 o -2 2 2 54.79 59.37 0.76 o -1 2 2 171.97 145.91 1.45 o 0 2 2 2180.99 2237.56 9.21 o 1 2 2 0.97 0.97 0.12 o 2 2 2 39.99 33.69 0.47 o 3 2 2 64.93 56.40 0.72 o 4 2 2 0.49 0.68 0.19 o 5 2 2 174.38 166.56 1.63 o 6 2 2 0.50 0.64 0.27 o -6 3 2 26.65 29.60 1.30 o -5 3 2 62.73 67.35 1.73 o -4 3 2 34.57 32.08 1.07 o -3 3 2 66.41 67.70 1.28 o -2 3 2 269.22 288.10 2.96 o -1 3 2 4.55 2.64 0.19 o 0 3 2 108.07 125.21 1.14 o 1 3 2 270.71 231.58 1.38 o 2 3 2 98.94 101.45 0.87 o 3 3 2 133.76 147.44 1.18 o 4 3 2 120.22 102.63 1.09 o 5 3 2 146.17 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