#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:20:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181006 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/86/2208654.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_2208654_Fobs loop_ _publ_author_name 'Skakle, Janet M. S.' 'Wardell, James L.' _publ_section_title ; Bis(1,2,3,5-tetramethyl-4-nitropyrazolium) dihydronium tris(4-methyl-3,5-dinitrobenzenesulfonate) forms C(8) chains through O---H···O bonding via the dihydronium cation ; _journal_coeditor_code LH2008 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1402 _journal_page_last o1404 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.724 _cell_angle_gamma 90.000 _cell_length_a 26.0927 _cell_length_b 8.1723 _cell_length_c 24.0602 _exptl_crystal_F_000 2408.00 _reflns_d_resolution_high 0.7691 _cod_data_source_file lh2008Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s5-356' _shelx_refln_list_code 4 _shelx_f_calc_maximum 502.82 _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+1/2' '-x, -y, -z' '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 5 0 0 1314.82 1098.10 36.55 o 6 0 0 5677.10 5255.36 80.78 o 7 0 0 738.38 719.87 17.46 o 8 0 0 4934.71 5220.69 85.45 o 9 0 0 2075.07 1550.86 39.08 o 10 0 0 244.68 245.47 11.46 o 11 0 0 399.18 442.61 16.80 o 12 0 0 5769.89 5311.45 70.47 o 13 0 0 5532.56 5786.83 73.05 o 14 0 0 1090.83 959.59 38.73 o 15 0 0 104.40 172.70 24.57 o 16 0 0 2950.10 2800.17 61.50 o 17 0 0 3527.56 3127.84 58.05 o 18 0 0 412.15 335.92 20.49 o 19 0 0 130.65 89.51 17.02 o 20 0 0 7506.53 8297.60 147.55 o 21 0 0 9090.06 8628.05 186.10 o 22 0 0 4231.54 4463.15 121.81 o 23 0 0 13130.20 14005.40 375.31 o 24 0 0 185.74 158.84 34.02 o 25 0 0 707.08 652.49 54.59 o 26 0 0 12.53 53.35 42.16 o 27 0 0 1214.31 1031.64 90.60 o 28 0 0 2563.61 2367.80 151.19 o 29 0 0 1295.58 1249.96 111.82 o 31 0 0 1039.21 1240.74 142.95 o 2 1 0 33165.25 18028.71 2480.80 o 3 1 0 2460.20 2168.04 42.03 o 4 1 0 7686.55 6845.60 195.97 o 5 1 0 9947.84 9740.89 109.29 o 6 1 0 6135.73 5483.07 53.88 o 7 1 0 10597.64 9864.09 103.96 o 8 1 0 268.02 181.15 6.41 o 9 1 0 18566.70 17542.47 176.26 o 10 1 0 1234.35 1149.79 18.71 o 11 1 0 1824.78 1801.76 22.22 o 12 1 0 3335.64 3057.50 30.99 o 13 1 0 175.34 147.35 9.54 o 14 1 0 12.95 0.67 8.12 o 15 1 0 1693.41 1565.50 23.10 o 16 1 0 36.00 18.12 9.07 o 17 1 0 270.91 291.60 13.09 o 18 1 0 423.27 458.34 16.04 o 19 1 0 9219.78 9892.92 116.05 o 20 1 0 18261.18 18760.16 235.45 o 21 1 0 3394.52 3769.74 69.16 o 22 1 0 1216.16 1086.07 34.59 o 23 1 0 3492.56 3588.69 69.79 o 24 1 0 11.02 -0.05 16.52 o 25 1 0 1011.37 985.21 56.04 o 26 1 0 14.36 36.57 32.08 o 27 1 0 23.92 21.41 33.73 o 28 1 0 119.36 131.14 55.80 o 29 1 0 684.04 657.24 54.64 o 30 1 0 406.31 256.38 111.23 o 31 1 0 87.94 107.88 67.62 o 32 1 0 236.61 290.21 63.85 o 1 2 0 10878.66 10955.48 193.51 o 2 2 0 24180.87 24744.52 414.77 o 3 2 0 32464.76 36470.96 387.57 o 4 2 0 981.52 511.85 7.91 o 5 2 0 364.93 493.00 9.30 o 6 2 0 31.24 49.93 3.68 o 7 2 0 20389.16 21576.04 194.46 o 8 2 0 1856.07 1558.08 20.35 o 9 2 0 1906.59 1577.10 29.35 o 10 2 0 674.67 567.35 8.94 o 11 2 0 512.34 541.08 11.79 o 12 2 0 382.98 322.19 9.10 o 13 2 0 1024.97 1167.54 17.46 o 14 2 0 3788.40 3937.10 44.43 o 15 2 0 3479.77 3016.50 52.39 o 16 2 0 783.81 846.92 23.31 o 17 2 0 141.76 167.88 10.80 o 18 2 0 145.23 103.45 12.18 o 19 2 0 2267.72 2141.95 41.45 o 20 2 0 8317.27 8880.17 152.16 o 21 2 0 4658.46 4564.60 88.94 o 22 2 0 2807.23 2779.87 60.85 o 23 2 0 585.93 560.77 32.86 o 24 2 0 469.50 446.29 34.99 o 25 2 0 2250.54 2129.30 150.67 o 26 2 0 0.13 -16.32 29.69 o 27 2 0 1.26 -40.36 42.56 o 28 2 0 7.26 68.12 38.61 o 29 2 0 1503.50 1789.18 133.20 o 30 2 0 73.67 55.14 61.33 o 31 2 0 7.71 18.03 70.78 o 1 3 0 49365.95 54869.77 700.30 o 2 3 0 31.70 35.44 6.93 o 3 3 0 123.65 163.85 4.11 o 4 3 0 1001.58 951.54 13.25 o 5 3 0 2880.49 3407.71 37.18 o 6 3 0 2357.23 2122.43 25.89 o 7 3 0 723.71 748.80 11.75 o 8 3 0 1427.50 1727.01 21.07 o 9 3 0 1535.72 1478.98 21.78 o 10 3 0 2300.44 2284.03 29.57 o 11 3 0 63.26 67.37 7.66 o 12 3 0 0.23 0.01 7.45 o 13 3 0 63.63 73.14 9.50 o 14 3 0 617.67 652.79 15.95 o 15 3 0 1004.13 1061.44 19.71 o 16 3 0 3191.59 3087.33 45.24 o 17 3 0 1004.82 1090.20 27.55 o 18 3 0 8191.67 8207.67 124.66 o 19 3 0 584.91 471.48 25.62 o 20 3 0 2.22 18.48 18.06 o 21 3 0 837.35 839.67 36.52 o 22 3 0 5805.39 5815.07 151.38 o 23 3 0 1.41 -3.60 25.61 o 24 3 0 144.20 125.56 33.51 o 25 3 0 3090.36 3190.28 125.87 o 26 3 0 378.58 335.91 38.67 o 27 3 0 324.07 278.93 40.48 o 28 3 0 146.62 132.94 59.23 o 29 3 0 340.60 239.74 78.65 o 30 3 0 64.06 77.76 48.60 o 31 3 0 26.52 -53.74 53.74 o 0 4 0 1211.31 1871.18 34.06 o 1 4 0 0.47 20.30 6.63 o 2 4 0 19997.46 21714.19 320.96 o 3 4 0 117.43 222.67 7.77 o 4 4 0 1467.55 1442.18 25.16 o 5 4 0 8477.38 9091.39 90.07 o 6 4 0 1.55 30.59 4.46 o 7 4 0 2100.31 2524.03 34.67 o 8 4 0 1320.85 1456.06 21.51 o 9 4 0 26.97 20.10 5.06 o 10 4 0 2615.61 2381.27 32.05 o 11 4 0 0.39 2.34 6.86 o 12 4 0 2261.06 2304.62 30.63 o 13 4 0 4523.77 4371.62 55.74 o 14 4 0 124.42 132.09 9.93 o 15 4 0 0.17 15.14 12.96 o 16 4 0 278.65 239.45 14.65 o 17 4 0 789.34 774.42 22.17 o 18 4 0 69.44 81.60 16.59 o 19 4 0 1569.10 1610.22 41.87 o 20 4 0 798.94 867.64 36.64 o 21 4 0 173.13 196.43 24.93 o 22 4 0 111.64 95.90 26.74 o 23 4 0 231.21 175.80 32.28 o 24 4 0 224.82 162.09 32.29 o 25 4 0 767.60 693.38 49.53 o 26 4 0 403.86 380.55 43.46 o 27 4 0 39.47 47.69 36.89 o 28 4 0 6.58 71.42 63.99 o 29 4 0 172.71 125.81 64.25 o 30 4 0 554.75 368.68 82.28 o 1 5 0 291.91 379.58 12.63 o 2 5 0 987.19 1181.83 21.34 o 3 5 0 461.86 522.72 16.40 o 4 5 0 262.99 187.01 8.79 o 5 5 0 2045.33 2102.95 40.59 o 6 5 0 0.37 -4.83 7.82 o 7 5 0 429.97 403.16 9.81 o 8 5 0 992.81 862.20 15.14 o 9 5 0 1118.05 881.72 14.70 o 10 5 0 359.38 421.68 11.72 o 11 5 0 143.22 128.70 9.27 o 12 5 0 527.08 537.06 15.08 o 13 5 0 3543.86 3728.84 50.62 o 14 5 0 447.28 359.00 15.62 o 15 5 0 192.88 279.21 16.40 o 16 5 0 6856.50 7386.06 124.37 o 17 5 0 1067.42 1132.41 29.73 o 18 5 0 6.06 7.32 15.49 o 19 5 0 2285.51 2315.11 66.90 o 20 5 0 31.76 12.58 19.34 o 21 5 0 744.84 739.26 39.78 o 22 5 0 791.44 903.53 46.94 o 23 5 0 8.27 47.94 26.18 o 24 5 0 70.76 34.21 31.49 o 25 5 0 245.82 267.82 47.55 o 26 5 0 7.22 43.15 55.58 o 27 5 0 82.80 -27.32 54.79 o 28 5 0 262.25 167.41 72.67 o 0 6 0 366.08 438.06 47.45 o 1 6 0 28.50 9.35 6.54 o 2 6 0 877.81 992.30 19.96 o 3 6 0 19.17 24.46 6.72 o 4 6 0 420.89 358.36 17.12 o 5 6 0 377.69 473.38 17.69 o 6 6 0 3994.88 3993.79 71.87 o 7 6 0 3883.41 4110.30 70.06 o 8 6 0 3610.06 3576.20 72.10 o 9 6 0 679.71 560.72 21.65 o 10 6 0 116.85 71.38 8.93 o 11 6 0 25.67 30.37 7.39 o 12 6 0 29.50 17.96 7.31 o 13 6 0 2968.73 3546.21 77.20 o 14 6 0 822.55 750.85 28.03 o 15 6 0 7139.95 7643.90 187.61 o 16 6 0 16.47 12.17 16.45 o 17 6 0 3076.51 2921.21 72.79 o 18 6 0 529.21 621.77 32.14 o 19 6 0 481.02 501.95 31.28 o 20 6 0 1499.37 1403.77 105.89 o 21 6 0 391.55 463.10 43.80 o 22 6 0 1.06 34.97 28.90 o 23 6 0 948.13 834.43 79.10 o 24 6 0 58.64 56.65 38.63 o 25 6 0 60.66 7.89 37.00 o 26 6 0 297.25 304.96 69.75 o 1 7 0 308.38 240.21 29.68 o 2 7 0 1963.36 1682.62 56.02 o 3 7 0 20.35 7.29 6.39 o 4 7 0 4787.75 4224.50 87.12 o 5 7 0 13.35 23.99 9.94 o 6 7 0 4888.49 5207.77 105.52 o 7 7 0 239.80 201.62 15.47 o 8 7 0 1145.11 1164.01 40.37 o 9 7 0 254.01 177.21 25.38 o 10 7 0 247.31 233.44 19.81 o 11 7 0 7.66 8.05 14.50 o 12 7 0 119.49 139.14 27.26 o 13 7 0 1342.97 1380.26 41.23 o 14 7 0 559.93 583.60 31.32 o 15 7 0 41.19 51.31 21.39 o 16 7 0 130.18 164.13 21.36 o 17 7 0 1077.08 1017.86 50.95 o 18 7 0 19.06 58.22 21.50 o 19 7 0 2528.17 2581.74 127.52 o 20 7 0 371.01 340.51 37.05 o 21 7 0 199.46 238.23 76.56 o 22 7 0 23.71 -0.87 27.91 o 23 7 0 652.15 567.47 63.01 o 24 7 0 131.42 191.49 54.39 o 0 8 0 227.92 263.07 44.21 o 1 8 0 324.59 263.75 38.35 o 2 8 0 20.97 50.37 33.61 o 3 8 0 445.87 459.77 42.24 o 4 8 0 561.47 373.70 15.62 o 5 8 0 1443.82 1295.47 60.81 o 6 8 0 1921.97 1817.50 91.45 o 7 8 0 356.66 298.80 39.34 o 8 8 0 0.77 52.07 31.48 o 9 8 0 243.88 245.59 33.90 o 10 8 0 52.15 16.12 27.59 o 11 8 0 203.27 115.21 28.34 o 12 8 0 381.41 504.64 44.34 o 13 8 0 183.61 239.35 32.74 o 14 8 0 24.25 38.39 37.78 o 15 8 0 142.15 174.03 35.70 o 16 8 0 124.47 82.49 83.93 o 17 8 0 287.10 379.53 50.40 o 18 8 0 38.83 60.46 53.02 o 19 8 0 8.75 60.21 63.74 o 20 8 0 1.51 52.04 55.70 o 21 8 0 199.38 212.01 84.98 o 1 9 0 11.06 -14.35 38.76 o 2 9 0 252.20 187.41 53.71 o 3 9 0 381.22 311.48 87.32 o 4 9 0 660.38 546.10 57.32 o 5 9 0 1701.15 1961.58 195.62 o 6 9 0 97.93 120.82 51.76 o 8 9 0 96.34 13.29 67.65 o 9 9 0 142.99 147.63 32.87 o 10 9 0 30.48 15.55 27.36 o 11 9 0 1442.72 1655.49 95.35 o 12 9 0 4.90 -41.56 41.56 o 13 9 0 278.89 329.56 48.33 o 14 9 0 73.76 64.36 63.51 o 15 9 0 34.66 2.58 32.95 o 16 9 0 491.50 435.15 47.33 o 17 9 0 105.92 103.25 43.15 o 2 10 0 4.11 48.14 77.15 o 3 10 0 39.86 45.95 85.32 o 4 10 0 282.75 137.66 88.89 o 5 10 0 1.68 -51.56 81.29 o 7 10 0 7.82 -46.56 78.61 o 8 10 0 25.85 -31.58 61.09 o 9 10 0 205.04 106.92 84.49 o -32 1 1 5.09 45.53 49.39 o -31 1 1 108.42 45.34 60.25 o -30 1 1 329.77 317.32 128.04 o -29 1 1 144.48 54.33 50.94 o -28 1 1 16.86 61.73 52.43 o -27 1 1 438.60 472.24 41.57 o -26 1 1 106.07 86.56 34.53 o -25 1 1 2178.76 2288.85 84.53 o -24 1 1 374.01 389.54 38.21 o -23 1 1 23.39 20.89 16.55 o -22 1 1 920.79 904.05 31.72 o -21 1 1 1228.70 1263.96 33.11 o -20 1 1 542.49 575.02 19.70 o -19 1 1 7644.14 7992.20 92.23 o -18 1 1 552.32 553.04 17.05 o -17 1 1 767.40 768.61 16.96 o -16 1 1 2525.68 2422.94 32.16 o -15 1 1 275.31 211.44 11.41 o -14 1 1 752.78 834.10 24.36 o -13 1 1 153.75 111.81 7.33 o -12 1 1 587.09 633.11 11.49 o -11 1 1 2.42 8.60 5.33 o -10 1 1 200.53 168.81 9.70 o -9 1 1 831.60 824.53 14.89 o -8 1 1 7877.29 7269.52 88.34 o -7 1 1 4483.32 3907.03 46.47 o -6 1 1 200.28 239.58 10.53 o -5 1 1 16071.52 15638.13 177.03 o -4 1 1 3612.03 3165.51 98.03 o -3 1 1 11542.50 10652.38 343.70 o -2 1 1 25180.08 12827.32 1491.97 o 2 1 1 2707.88 610.23 81.04 o 3 1 1 1830.71 1710.38 28.35 o 4 1 1 4833.42 4826.06 48.02 o 5 1 1 8672.02 8642.64 83.29 o 6 1 1 1824.02 1779.24 19.04 o 7 1 1 4298.46 4265.51 40.48 o 8 1 1 8520.67 7780.63 81.06 o 9 1 1 3373.16 2871.72 30.78 o 10 1 1 164.86 216.68 6.86 o 11 1 1 18532.97 18830.66 186.93 o 12 1 1 588.07 455.53 13.45 o 13 1 1 13269.40 14120.24 128.94 o 14 1 1 274.46 294.67 13.49 o 15 1 1 1785.85 1662.60 31.31 o 16 1 1 561.35 579.24 15.45 o 17 1 1 9368.63 9580.11 121.33 o 18 1 1 188.89 185.34 13.24 o 19 1 1 1494.81 1393.13 28.85 o 20 1 1 773.22 860.19 26.56 o 21 1 1 1575.98 1578.96 39.65 o 22 1 1 562.90 527.98 26.49 o 23 1 1 1538.66 1485.49 56.81 o 24 1 1 9.88 -16.26 17.38 o 25 1 1 66.21 49.45 28.65 o 26 1 1 1367.20 1425.15 101.79 o 27 1 1 8.93 28.45 36.75 o 29 1 1 29.68 -12.44 36.18 o 31 1 1 563.74 545.83 62.12 o -32 2 1 185.24 318.07 126.91 o -31 2 1 3.88 -60.44 63.22 o -30 2 1 1.78 -25.44 55.01 o -29 2 1 691.67 831.00 97.18 o -28 2 1 809.54 778.19 56.68 o -27 2 1 82.08 20.47 48.85 o -26 2 1 92.24 105.42 52.70 o -25 2 1 2029.68 2151.33 84.89 o -24 2 1 0.11 17.38 26.60 o -23 2 1 56.09 32.91 20.72 o -22 2 1 83.49 76.38 19.62 o -21 2 1 1035.04 1035.22 30.36 o -20 2 1 2.17 17.88 12.05 o -19 2 1 1880.82 2092.50 53.39 o -18 2 1 1202.33 1350.92 26.79 o -17 2 1 0.95 -5.70 7.36 o -16 2 1 3106.09 2952.29 35.89 o -15 2 1 6929.32 7040.60 67.06 o -14 2 1 17.18 31.58 7.34 o -13 2 1 32.77 13.09 5.54 o -12 2 1 1355.30 1358.42 20.11 o -11 2 1 1595.64 1200.50 19.99 o -10 2 1 52.18 36.39 6.08 o -9 2 1 13647.50 13205.08 135.65 o -8 2 1 217.79 153.86 7.65 o -7 2 1 29.57 40.26 4.31 o -6 2 1 723.43 745.34 11.81 o -5 2 1 366.36 267.51 5.83 o -4 2 1 35973.97 40406.62 444.95 o -3 2 1 135400.81 33879.72 2379.10 o -2 2 1 5.98 9.14 6.97 o -1 2 1 23668.53 25240.79 276.45 o 0 2 1 40129.87 44793.54 549.50 o 1 2 1 14707.54 15357.92 302.48 o 2 2 1 1774.63 2004.20 22.55 o 3 2 1 2944.85 2772.50 29.30 o 4 2 1 5320.70 5528.49 53.60 o 5 2 1 20722.88 22501.61 196.88 o 6 2 1 15575.32 15521.67 142.30 o 7 2 1 12972.11 13998.20 125.13 o 8 2 1 366.50 318.85 8.12 o 9 2 1 378.52 280.04 9.10 o 10 2 1 22.78 30.75 5.22 o 11 2 1 7.08 -0.66 3.49 o 12 2 1 12.35 18.52 5.00 o 13 2 1 34.07 28.12 6.70 o 14 2 1 21.31 17.70 6.80 o 15 2 1 1856.86 1913.14 25.58 o 16 2 1 1078.31 1052.07 19.76 o 17 2 1 1629.96 1677.06 27.90 o 18 2 1 3202.90 3334.08 52.60 o 19 2 1 351.38 428.41 17.10 o 20 2 1 1701.75 1492.18 35.12 o 21 2 1 2181.01 2299.50 53.87 o 22 2 1 142.88 93.14 16.26 o 23 2 1 90.95 68.32 19.09 o 24 2 1 830.61 969.68 58.41 o 25 2 1 2.50 43.64 34.81 o 26 2 1 126.25 130.18 32.90 o 27 2 1 1609.81 1865.41 113.89 o 28 2 1 25.29 83.72 40.22 o 29 2 1 820.31 720.48 85.15 o 31 2 1 313.42 329.48 70.56 o -30 3 1 723.03 798.72 63.22 o -29 3 1 72.95 -27.43 74.36 o -28 3 1 3.59 -1.07 42.27 o -27 3 1 22.24 25.86 33.22 o -26 3 1 3.34 28.48 31.98 o -25 3 1 125.04 155.98 36.25 o -24 3 1 396.05 319.31 31.76 o -23 3 1 2921.25 3054.33 102.24 o -22 3 1 416.70 332.92 13.32 o -21 3 1 2993.79 3370.41 75.63 o -20 3 1 90.66 120.26 10.19 o -19 3 1 8964.48 9824.41 141.18 o -18 3 1 1020.92 1015.60 20.28 o -17 3 1 334.01 414.55 10.14 o -16 3 1 1250.13 1361.52 24.02 o -15 3 1 5.33 0.03 4.93 o -14 3 1 1016.12 1025.72 19.17 o -13 3 1 376.78 384.70 14.30 o -12 3 1 3119.75 3243.35 46.04 o -11 3 1 19.59 8.20 9.14 o -10 3 1 1.96 14.16 5.85 o -9 3 1 556.91 413.87 8.26 o -8 3 1 440.99 310.51 7.65 o -7 3 1 6336.11 6210.88 73.47 o -6 3 1 190.46 147.56 5.09 o -5 3 1 3.50 13.94 3.19 o -4 3 1 23185.88 24933.82 305.91 o -3 3 1 69.53 135.04 5.84 o -2 3 1 617.43 495.41 8.76 o -1 3 1 3961.20 3997.89 46.67 o 0 3 1 2216.52 2268.75 30.81 o 1 3 1 1028.51 885.28 15.45 o 2 3 1 1973.77 1899.59 25.71 o 3 3 1 1045.71 1024.81 20.78 o 4 3 1 1811.24 1701.16 29.76 o 5 3 1 10300.17 9951.80 115.50 o 6 3 1 28.02 7.23 3.42 o 7 3 1 1980.58 2164.43 24.85 o 8 3 1 19.19 91.69 5.92 o 9 3 1 433.75 372.02 9.42 o 10 3 1 985.19 880.53 13.96 o 11 3 1 1836.58 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