#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/88/2228843.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_2228843_Fobs loop_ _publ_author_name 'Zheng, Wen-Ni' 'Chen, Xin-Yuan' _publ_section_title ; 4-(1H-Tetrazol-5-yl)pyridinium bromide ; _journal_coeditor_code PK2287 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o53 _journal_volume 67 _journal_year 2011 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.383 _cell_angle_gamma 90.000 _cell_length_a 4.8688 _cell_length_b 7.6850 _cell_length_c 11.1738 _exptl_crystal_F_000 224.00 _reflns_d_resolution_high 0.7709 _[local]_cod_data_source_file pk2287Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 121.91 _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+1/2, -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 -9 0 12.76 10.91 5.46 o 2 -9 0 24.70 21.14 6.71 o 0 -8 0 207.20 203.05 23.71 o 1 -8 0 192.50 197.21 17.96 o 2 -8 0 130.17 139.93 13.28 o 3 -8 0 14.45 19.41 5.58 o 1 -7 0 16.00 18.94 4.53 o 2 -7 0 137.82 157.74 18.81 o 3 -7 0 220.64 230.83 26.34 o 4 -7 0 83.77 94.85 12.86 o 0 -6 0 336.81 332.45 31.12 o 1 -6 0 500.18 508.72 22.16 o 2 -6 0 300.51 297.42 18.82 o 3 -6 0 153.12 150.25 11.69 o 4 -6 0 24.92 22.47 4.71 o 1 -5 0 63.38 67.83 7.30 o 2 -5 0 735.52 739.36 23.31 o 3 -5 0 448.57 443.81 15.73 o 4 -5 0 117.53 123.27 7.59 o 5 -5 0 94.31 89.99 9.12 o 0 -4 0 263.57 260.06 16.65 o 1 -4 0 1732.29 1753.12 40.72 o 2 -4 0 647.23 638.71 21.92 o 3 -4 0 300.82 320.30 12.39 o 4 -4 0 31.74 32.22 4.15 o 5 -4 0 13.19 10.03 3.71 o 1 -3 0 306.05 295.53 6.38 o 2 -3 0 720.98 746.13 18.40 o 3 -3 0 212.02 199.41 6.84 o 4 -3 0 383.48 404.04 14.31 o 5 -3 0 113.63 116.85 6.29 o 6 -3 0 45.34 37.74 10.83 o 0 -2 0 8039.73 7069.53 291.52 o 1 -2 0 1852.29 1967.24 36.53 o 2 -2 0 1614.40 1622.04 41.28 o 3 -2 0 316.35 302.10 10.76 o 4 -2 0 23.31 21.36 5.87 o 5 -2 0 5.09 2.58 2.08 o 6 -2 0 48.99 48.57 11.86 o 2 -1 0 637.02 634.22 14.29 o 4 -1 0 587.48 610.30 18.71 o 5 -1 0 179.06 188.67 9.57 o 6 -1 0 55.56 55.64 12.54 o 1 0 0 238.24 253.78 3.67 o 2 0 0 1747.48 1797.38 33.14 o 3 0 0 458.31 461.82 11.45 o 4 0 0 0.96 4.96 2.78 o 5 0 0 26.92 26.38 3.22 o 6 0 0 21.89 35.23 10.26 o 1 1 0 40.27 49.05 1.52 o 2 1 0 555.63 553.77 9.36 o 3 1 0 220.70 220.76 6.13 o 4 1 0 582.20 608.99 18.14 o 5 1 0 172.15 180.08 8.51 o 6 1 0 52.13 45.83 13.80 o 0 2 0 8082.84 7722.24 243.87 o 1 2 0 2093.83 2124.24 31.01 o 2 2 0 1472.32 1528.76 27.64 o 3 2 0 318.07 307.20 7.48 o 4 2 0 34.25 37.17 2.37 o 5 2 0 7.24 9.04 1.98 o 6 2 0 52.61 50.62 12.77 o 1 3 0 298.44 299.56 8.32 o 2 3 0 757.79 772.78 16.20 o 3 3 0 168.40 155.98 6.36 o 4 3 0 367.62 385.52 19.28 o 5 3 0 118.12 117.87 7.89 o 0 4 0 398.84 371.79 15.28 o 1 4 0 1702.72 1847.89 56.37 o 2 4 0 629.06 607.05 19.90 o 3 4 0 335.15 346.02 10.46 o 4 4 0 33.34 32.61 2.98 o 5 4 0 12.89 9.53 3.59 o 1 5 0 55.54 59.69 2.89 o 2 5 0 801.96 791.18 29.40 o 3 5 0 348.43 345.91 20.58 o 4 5 0 131.00 135.81 10.77 o 5 5 0 93.08 120.28 18.93 o 0 6 0 408.95 400.52 26.34 o 1 6 0 426.85 407.09 12.93 o 2 6 0 354.35 359.72 13.03 o 3 6 0 151.60 141.78 8.78 o 4 6 0 26.57 27.11 3.72 o 5 6 0 13.99 7.26 4.10 o 1 7 0 16.84 24.63 4.02 o 2 7 0 146.56 142.58 7.72 o 3 7 0 196.90 207.86 13.09 o 4 7 0 96.66 103.93 10.15 o 0 8 0 269.17 250.14 22.57 o 1 8 0 149.70 129.67 12.97 o 2 8 0 141.71 133.85 17.44 o 3 8 0 11.68 6.79 5.07 o 1 9 0 7.67 18.91 8.61 o 2 9 0 24.20 28.80 6.17 o -2 -9 1 64.01 72.07 10.80 o -1 -9 1 71.35 66.05 9.37 o 0 -9 1 32.35 31.14 7.01 o 1 -9 1 7.92 6.47 4.09 o 2 -9 1 0.23 3.45 6.84 o -3 -8 1 13.71 7.44 4.08 o -2 -8 1 18.57 22.11 5.22 o -1 -8 1 112.09 102.12 12.08 o 0 -8 1 240.11 255.87 19.86 o 1 -8 1 165.39 165.55 14.74 o 2 -8 1 119.00 126.17 21.49 o 3 -8 1 55.39 54.00 15.22 o -4 -7 1 58.41 66.72 8.78 o -3 -7 1 115.98 132.55 16.59 o -2 -7 1 245.44 260.86 17.56 o -1 -7 1 241.36 257.15 20.01 o 0 -7 1 142.93 138.89 12.95 o 1 -7 1 37.09 35.92 5.19 o 2 -7 1 40.36 48.45 10.32 o 3 -7 1 11.06 11.66 3.75 o 4 -7 1 103.37 106.42 11.64 o -5 -6 1 18.92 16.65 6.84 o -4 -6 1 28.49 29.17 5.24 o -3 -6 1 16.85 20.00 3.51 o -2 -6 1 160.73 173.69 8.93 o -1 -6 1 250.82 254.69 21.49 o 0 -6 1 829.88 840.79 40.44 o 1 -6 1 582.16 611.01 97.08 o 2 -6 1 146.30 150.29 14.30 o 3 -6 1 240.57 236.09 15.31 o 4 -6 1 51.85 51.58 6.62 o 5 -6 1 15.63 18.01 6.38 o -5 -5 1 31.41 31.35 10.26 o -4 -5 1 242.40 253.37 12.33 o -3 -5 1 109.50 114.44 6.28 o -2 -5 1 584.07 583.89 17.47 o -1 -5 1 1020.85 1028.52 26.05 o 0 -5 1 336.46 334.85 14.77 o 1 -5 1 107.00 101.45 12.94 o 2 -5 1 54.88 53.67 6.84 o 3 -5 1 169.64 157.50 11.16 o 4 -5 1 63.30 79.82 7.21 o 5 -5 1 81.10 102.27 13.11 o -5 -4 1 11.27 22.09 9.23 o -4 -4 1 154.04 155.76 8.00 o -3 -4 1 49.48 46.79 3.64 o -2 -4 1 195.09 198.44 7.03 o -1 -4 1 1007.73 1066.64 69.51 o 0 -4 1 1877.51 2155.41 116.63 o 1 -4 1 568.82 510.79 17.29 o 2 -4 1 991.74 1038.01 27.91 o 3 -4 1 563.81 579.67 19.79 o 4 -4 1 122.29 125.62 9.67 o 5 -4 1 50.89 56.52 5.89 o -6 -3 1 42.86 41.32 8.52 o -5 -3 1 95.44 94.31 7.11 o -4 -3 1 325.57 343.35 12.76 o -3 -3 1 719.84 770.93 22.22 o -2 -3 1 849.33 855.64 20.29 o -1 -3 1 1170.98 1162.02 25.43 o 0 -3 1 1474.59 1559.72 20.58 o 1 -3 1 111.17 112.53 5.34 o 2 -3 1 74.76 79.09 3.10 o 3 -3 1 133.40 137.91 8.21 o 4 -3 1 88.13 90.76 9.58 o 5 -3 1 113.62 117.37 9.96 o -6 -2 1 8.95 12.26 5.28 o -5 -2 1 58.95 68.63 7.26 o -4 -2 1 23.14 26.04 2.54 o -3 -2 1 13.86 17.73 3.31 o -2 -2 1 126.94 120.10 3.72 o -1 -2 1 1531.85 1577.11 28.51 o 0 -2 1 1338.26 1440.30 24.00 o 1 -2 1 2222.18 2346.28 43.57 o 2 -2 1 3154.02 3305.48 97.87 o 3 -2 1 704.50 711.02 25.20 o 4 -2 1 381.88 396.23 17.49 o 5 -2 1 90.91 91.31 6.58 o 6 -2 1 1.45 1.82 2.85 o -6 -1 1 6.39 6.10 4.81 o -5 -1 1 186.79 196.12 12.98 o -4 -1 1 346.84 342.84 10.78 o -3 -1 1 1839.24 1965.94 66.61 o -2 -1 1 2214.53 2340.22 54.18 o 0 -1 1 481.01 520.83 3.75 o 1 -1 1 64.92 67.38 2.31 o 2 -1 1 169.58 160.70 4.79 o 3 -1 1 50.52 49.25 3.25 o 4 -1 1 249.68 252.93 9.40 o 5 -1 1 24.75 30.63 3.56 o 6 -1 1 85.84 88.13 15.28 o -6 0 1 11.94 15.16 7.07 o -5 0 1 57.66 60.64 6.45 o -4 0 1 2.68 3.18 1.74 o -3 0 1 13.24 15.34 1.40 o -2 0 1 237.03 254.08 4.80 o -1 0 1 175.00 193.95 6.18 o 1 0 1 9671.46 9589.41 201.76 o 2 0 1 3369.04 3394.99 66.84 o 3 0 1 627.34 615.64 14.65 o 4 0 1 534.00 549.38 17.41 o 5 0 1 32.38 30.88 5.32 o 6 0 1 15.95 23.60 8.21 o -6 1 1 11.97 21.78 6.38 o -5 1 1 178.93 173.76 8.33 o -4 1 1 341.48 340.03 11.73 o -3 1 1 1874.69 1931.71 47.19 o -2 1 1 2277.46 2409.60 47.34 o -1 1 1 712.71 787.74 23.68 o 0 1 1 561.79 556.54 15.60 o 1 1 1 55.55 61.83 1.18 o 2 1 1 164.96 162.98 2.89 o 3 1 1 40.89 39.00 1.72 o 4 1 1 271.78 279.51 9.20 o 5 1 1 25.61 29.08 3.18 o 6 1 1 77.84 74.68 13.91 o -6 2 1 9.04 19.27 6.61 o -5 2 1 65.45 66.14 6.16 o -4 2 1 25.71 24.19 2.41 o -3 2 1 14.33 17.87 2.35 o -2 2 1 129.77 118.92 4.73 o -1 2 1 1373.86 1442.05 25.57 o 0 2 1 1488.09 1523.25 27.04 o 1 2 1 2295.80 2370.15 36.50 o 2 2 1 3191.37 3340.09 61.31 o 3 2 1 707.99 741.63 16.32 o 4 2 1 327.89 334.50 10.53 o 5 2 1 118.24 121.83 8.10 o 6 2 1 2.92 -0.11 2.51 o -6 3 1 51.86 68.18 12.66 o -5 3 1 80.78 83.31 8.32 o -4 3 1 358.68 352.41 14.30 o -3 3 1 720.10 718.80 20.14 o -2 3 1 798.57 801.17 22.17 o -1 3 1 1066.95 1059.67 19.34 o 0 3 1 1445.72 1496.05 27.09 o 1 3 1 133.43 131.46 5.91 o 2 3 1 68.24 70.26 4.25 o 3 3 1 160.37 156.09 4.47 o 4 3 1 91.09 86.61 4.67 o 5 3 1 108.05 105.88 8.97 o -5 4 1 9.57 12.84 3.49 o -4 4 1 157.83 148.73 8.18 o -3 4 1 52.15 49.60 4.22 o -2 4 1 225.55 218.74 7.64 o -1 4 1 955.18 965.16 18.28 o 0 4 1 1923.50 1894.67 39.09 o 1 4 1 507.11 485.40 20.20 o 2 4 1 1053.49 1058.46 27.69 o 3 4 1 559.35 534.89 21.83 o 4 4 1 118.50 115.47 5.33 o 5 4 1 63.12 64.30 10.15 o -5 5 1 31.71 29.41 9.12 o -4 5 1 253.81 246.60 16.24 o -3 5 1 128.86 128.98 9.01 o -2 5 1 483.33 473.65 21.55 o -1 5 1 1057.30 1098.02 39.74 o 0 5 1 333.94 320.81 7.63 o 1 5 1 119.26 118.44 4.55 o 2 5 1 63.67 59.79 3.60 o 3 5 1 180.23 180.12 9.54 o 4 5 1 55.02 63.64 6.64 o 5 5 1 73.54 84.33 10.98 o -5 6 1 21.91 21.66 8.09 o -4 6 1 30.84 33.68 5.53 o -3 6 1 18.98 19.03 4.03 o -2 6 1 160.15 128.94 22.35 o -1 6 1 283.87 284.26 8.55 o 0 6 1 815.18 810.00 34.20 o 1 6 1 507.07 510.82 24.41 o 2 6 1 201.75 206.10 8.59 o 3 6 1 229.37 225.91 12.33 o 4 6 1 56.54 46.03 6.52 o 5 6 1 18.51 16.08 6.08 o -4 7 1 39.79 36.65 5.13 o -3 7 1 135.16 129.60 9.03 o -2 7 1 239.41 236.38 10.70 o -1 7 1 226.19 232.86 14.71 o 0 7 1 167.54 167.04 11.77 o 1 7 1 32.50 33.65 7.35 o 2 7 1 47.25 42.45 4.00 o 3 7 1 5.88 7.95 2.40 o 4 7 1 106.42 103.63 10.93 o -3 8 1 16.29 7.10 3.96 o -2 8 1 12.67 17.51 4.55 o -1 8 1 119.11 115.94 10.48 o 0 8 1 224.22 230.40 17.03 o 1 8 1 180.99 180.73 13.29 o 2 8 1 114.55 113.27 11.46 o 3 8 1 48.46 52.38 7.70 o -2 9 1 86.11 81.92 9.95 o -1 9 1 64.40 70.55 9.94 o 0 9 1 31.18 41.99 8.21 o 1 9 1 5.85 7.52 4.10 o 2 9 1 0.81 -2.72 2.82 o -2 -9 2 86.71 93.67 12.35 o -1 -9 2 90.66 77.95 11.43 o 0 -9 2 74.78 90.01 10.37 o 1 -9 2 67.95 75.04 11.63 o 2 -9 2 7.11 2.01 4.05 o -3 -8 2 4.88 7.48 4.14 o -2 -8 2 3.96 5.23 3.02 o -1 -8 2 2.08 -1.17 2.41 o 0 -8 2 33.36 29.38 5.65 o 1 -8 2 208.71 198.80 16.71 o 2 -8 2 138.05 169.11 27.99 o 3 -8 2 111.84 117.49 14.28 o -4 -7 2 39.03 31.24 6.50 o -3 -7 2 110.86 102.71 6.57 o -2 -7 2 260.09 242.33 13.40 o -1 -7 2 242.61 234.51 18.13 o 0 -7 2 252.13 272.79 16.21 o 1 -7 2 252.87 287.78 41.33 o 2 -7 2 40.80 25.61 5.44 o 3 -7 2 72.40 48.93 9.99 o 4 -7 2 1.96 2.76 3.42 o -5 -6 2 59.85 68.63 12.09 o -4 -6 2 59.71 72.42 5.86 o -3 -6 2 141.14 163.37 16.61 o 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2.18 o 1 0 2 1351.23 1310.60 28.58 o 2 0 2 692.72 664.17 11.68 o 3 0 2 1404.51 1375.29 32.13 o 4 0 2 366.54 344.54 11.42 o 5 0 2 221.36 165.96 79.98 o 6 0 2 35.07 32.49 9.58 o -6 1 2 26.99 14.48 4.45 o -5 1 2 5.60 3.79 2.58 o -4 1 2 187.53 182.72 6.67 o -3 1 2 856.65 865.28 20.79 o -2 1 2 1577.78 1519.65 34.04 o -1 1 2 14830.92 15176.38 355.85 o 0 1 2 259.63 276.47 6.07 o 1 1 2 2491.67 2523.61 27.08 o 2 1 2 617.98 620.14 11.26 o 3 1 2 19.77 23.87 1.71 o 4 1 2 3.23 5.87 1.49 o 5 1 2 130.02 118.34 13.45 o 6 1 2 6.39 15.73 5.59 o -6 2 2 37.13 36.37 12.77 o -5 2 2 99.24 106.79 8.62 o -4 2 2 74.29 78.02 7.30 o -3 2 2 238.30 245.68 8.28 o -2 2 2 47.85 49.65 2.02 o -1 2 2 140.94 144.49 3.55 o 0 2 2 691.03 694.42 12.00 o 1 2 2 974.57 958.30 14.07 o 2 2 2 382.35 354.37 6.34 o 3 2 2 1408.95 1427.38 33.25 o 4 2 2 382.21 371.67 11.29 o 5 2 2 154.82 137.40 11.86 o 6 2 2 71.13 56.78 13.91 o -5 3 2 48.55 43.92 5.74 o -4 3 2 173.81 174.44 10.56 o -3 3 2 563.97 545.91 16.56 o -2 3 2 1267.86 1293.50 34.11 o -1 3 2 1408.24 1383.12 29.68 o 0 3 2 2039.05 2087.33 47.18 o 1 3 2 1101.28 1105.21 22.55 o 2 3 2 442.93 430.67 8.81 o 3 3 2 9.22 9.26 1.28 o 4 3 2 22.86 21.25 2.76 o 5 3 2 56.93 60.11 5.19 o -5 4 2 58.12 53.05 6.81 o -4 4 2 98.75 93.83 6.45 o -3 4 2 488.82 500.70 25.15 o -2 4 2 21.19 15.43 2.46 o -1 4 2 32.21 31.32 1.63 o 0 4 2 564.01 600.92 14.40 o 1 4 2 934.41 946.55 22.14 o 2 4 2 587.49 595.80 16.03 o 3 4 2 515.54 544.34 17.10 o 4 4 2 331.32 330.09 13.24 o 5 4 2 48.23 51.58 7.96 o -5 5 2 16.57 10.18 4.35 o -4 5 2 132.30 125.93 6.59 o -3 5 2 402.19 373.37 18.55 o -2 5 2 427.70 408.87 12.38 o -1 5 2 351.42 321.04 7.48 o 0 5 2 1200.41 1242.35 32.25 o 1 5 2 283.54 274.25 8.85 o 2 5 2 233.40 241.21 8.91 o 3 5 2 50.77 49.36 3.87 o 4 5 2 18.35 26.46 4.51 o 5 5 2 8.97 9.27 4.50 o -5 6 2 56.20 59.74 17.22 o -4 6 2 46.56 54.49 7.60 o -3 6 2 156.66 153.93 11.15 o -2 6 2 15.32 16.17 3.65 o -1 6 2 40.73 42.71 5.19 o 0 6 2 35.41 29.70 3.78 o 1 6 2 716.78 692.30 20.44 o 2 6 2 663.32 669.01 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