#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/20/2222023.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_2222023_Fobs loop_ _publ_author_name 'Ng, Seik Weng' _publ_section_title ; 4-(Dimethylamino)pyridinium tribromide: whole molecule disorder of cation and anion ; _journal_coeditor_code HB2966 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1276 _journal_volume 65 _journal_year 2009 _space_group_IT_number 17 _symmetry_space_group_name_Hall 'P 2c 2' _symmetry_space_group_name_H-M 'P 2 2 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.1688 _cell_length_b 8.8349 _cell_length_c 14.7255 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.7704 _[local]_cod_data_source_file hb2966Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P2221: 480 Friedel pairs' _shelx_refln_list_code 4 _shelx_f_calc_maximum 197.10 _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, y, -z+1/2' '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 0 879.17 859.91 12.76 o 2 0 0 3726.62 3688.15 34.92 o 3 0 0 568.38 572.44 12.66 o 4 0 0 5267.06 5382.42 119.20 o 5 0 0 127.59 169.12 27.62 o 0 1 0 61.23 65.12 2.46 o 1 1 0 38.89 40.16 2.03 o 2 1 0 2.72 -1.81 1.70 o 3 1 0 5.48 29.82 21.36 o 4 1 0 5.81 4.34 9.49 o 5 1 0 6.57 -3.91 14.25 o 0 2 0 38850.08 38802.72 467.12 o 1 2 0 2710.74 2635.65 18.64 o 2 2 0 2154.45 2106.98 21.40 o 3 2 0 691.91 678.91 12.33 o 4 2 0 3950.12 4012.51 56.44 o 5 2 0 129.09 144.07 13.96 o 0 3 0 1062.72 1077.81 18.41 o 1 3 0 158.38 149.22 3.73 o 2 3 0 21.19 16.08 2.86 o 3 3 0 21.20 11.72 4.03 o 4 3 0 103.14 108.83 10.42 o 5 3 0 54.98 67.10 14.58 o 0 4 0 15891.36 15662.72 189.30 o 1 4 0 2263.94 2230.78 19.04 o 2 4 0 826.31 801.70 10.61 o 3 4 0 668.20 668.71 12.34 o 4 4 0 2509.30 2478.39 31.10 o 5 4 0 87.58 87.47 15.88 o 0 5 0 1140.08 1114.95 21.97 o 1 5 0 279.18 299.45 6.46 o 2 5 0 98.71 106.70 4.45 o 3 5 0 0.35 -8.89 5.92 o 4 5 0 212.62 203.59 10.99 o 0 6 0 13398.82 13446.54 183.46 o 1 6 0 717.48 715.15 13.87 o 2 6 0 536.07 494.91 17.53 o 3 6 0 556.22 526.33 15.83 o 4 6 0 1858.00 1896.65 28.87 o 0 7 0 610.97 608.45 30.59 o 1 7 0 485.92 510.44 15.40 o 2 7 0 9.80 9.47 6.70 o 3 7 0 1.08 3.33 8.00 o 4 7 0 143.33 144.27 11.88 o 0 8 0 6602.09 6911.84 97.26 o 1 8 0 260.45 253.67 15.80 o 2 8 0 111.91 110.02 10.06 o 3 8 0 382.72 365.62 15.73 o 0 9 0 547.99 523.64 21.12 o 1 9 0 345.59 354.22 18.21 o 2 9 0 2.33 1.79 8.59 o 3 9 0 1.11 5.31 10.17 o 0 10 0 1366.56 1419.82 68.60 o 1 10 0 236.18 236.44 11.22 o 2 10 0 0.76 1.41 11.23 o 0 11 0 517.92 518.08 28.07 o 1 11 0 164.36 176.28 25.35 o 1 0 1 2695.94 2794.21 22.70 o 2 0 1 24.56 36.34 2.64 o 3 0 1 2222.25 2162.53 20.36 o 4 0 1 33.26 29.06 12.25 o 5 0 1 406.91 458.03 27.89 o -5 1 1 185.99 198.19 21.04 o -4 1 1 1431.55 1424.38 39.85 o -3 1 1 1074.17 1031.11 14.57 o -2 1 1 6.76 4.75 2.68 o -1 1 1 6698.22 6685.44 58.13 o 0 1 1 5148.46 5508.00 34.91 o 1 1 1 6698.33 6737.76 50.95 o 2 1 1 6.99 7.13 2.78 o 3 1 1 1075.71 1058.64 26.17 o 4 1 1 1431.14 1421.18 52.17 o 5 1 1 185.40 195.38 16.91 o -5 2 1 448.92 491.85 22.95 o -4 2 1 41.72 43.36 10.49 o -3 2 1 2436.87 2353.92 25.59 o -2 2 1 19.96 22.73 3.42 o -1 2 1 6618.52 6626.95 52.29 o 0 2 1 232.69 239.57 3.85 o 1 2 1 6617.51 6588.35 42.84 o 2 2 1 20.13 21.91 2.45 o 3 2 1 2439.69 2385.56 25.89 o 4 2 1 41.75 41.93 8.97 o 5 2 1 447.90 458.26 18.90 o -5 3 1 125.65 121.41 16.04 o -4 3 1 1584.23 1659.26 33.60 o -3 3 1 906.05 890.95 14.87 o -2 3 1 32.62 32.75 4.35 o -1 3 1 2293.42 2314.69 16.12 o 0 3 1 15535.34 15917.47 118.51 o 1 3 1 2291.92 2342.03 17.94 o 2 3 1 32.61 36.57 3.08 o 3 3 1 906.81 859.39 18.27 o 4 3 1 1583.89 1623.68 27.59 o 5 3 1 125.41 143.12 16.63 o -5 4 1 349.38 372.43 28.16 o -4 4 1 54.26 47.99 7.80 o -3 4 1 1843.40 1816.79 20.59 o -2 4 1 5.46 2.23 2.80 o -1 4 1 4963.77 5023.83 37.66 o 0 4 1 396.92 393.35 8.10 o 1 4 1 4962.89 4987.12 34.93 o 2 4 1 5.45 3.27 2.51 o 3 4 1 1842.56 1869.59 21.31 o 4 4 1 54.27 51.52 8.62 o 5 4 1 349.41 369.49 22.09 o -4 5 1 1064.06 1132.97 21.15 o -3 5 1 753.30 787.81 15.82 o -2 5 1 81.53 86.94 5.30 o -1 5 1 1983.16 1940.82 18.16 o 0 5 1 5631.02 5707.81 53.95 o 1 5 1 1983.23 1928.25 18.22 o 2 5 1 81.72 76.84 4.14 o 3 5 1 752.34 736.00 16.74 o 4 5 1 1065.73 1057.68 20.44 o -4 6 1 101.50 99.55 10.01 o -3 6 1 669.11 667.53 17.16 o -2 6 1 19.58 20.00 6.02 o -1 6 1 1331.64 1321.10 16.00 o 0 6 1 809.00 808.22 12.22 o 1 6 1 1330.16 1334.92 14.62 o 2 6 1 19.74 24.95 5.01 o 3 6 1 667.49 656.05 17.02 o 4 6 1 101.35 116.07 10.41 o -4 7 1 473.93 497.71 24.09 o -3 7 1 663.93 688.69 18.96 o -2 7 1 79.15 73.93 8.11 o -1 7 1 1840.73 1816.74 43.90 o 0 7 1 1460.07 1426.35 18.18 o 1 7 1 1841.38 1845.77 24.71 o 2 7 1 79.73 81.32 9.85 o 3 7 1 664.59 673.19 18.54 o 4 7 1 474.84 499.27 18.34 o -3 8 1 263.79 301.10 14.89 o -2 8 1 18.48 16.08 8.26 o -1 8 1 476.27 465.94 13.35 o 0 8 1 823.44 865.97 17.29 o 1 8 1 475.33 444.11 12.83 o 2 8 1 18.54 18.95 8.27 o 3 8 1 264.57 280.89 18.30 o -3 9 1 408.99 424.90 20.58 o -2 9 1 44.09 31.09 9.83 o -1 9 1 788.71 833.43 21.40 o 0 9 1 1029.31 1002.64 22.83 o 1 9 1 788.76 803.54 16.27 o 2 9 1 44.12 47.35 10.64 o 3 9 1 409.72 417.70 19.83 o -2 10 1 48.45 40.77 12.35 o -1 10 1 427.39 454.55 16.07 o 0 10 1 303.55 292.88 13.12 o 1 10 1 427.67 428.08 13.99 o 2 10 1 48.50 43.89 12.34 o -1 11 1 199.64 219.42 18.11 o 0 11 1 730.47 804.62 21.07 o 1 11 1 199.82 222.07 19.55 o 0 0 2 1813.98 1919.06 24.88 o 1 0 2 567.38 564.18 6.33 o 2 0 2 8745.73 8565.16 60.75 o 3 0 2 1023.79 997.03 11.12 o 4 0 2 18.04 14.78 11.33 o 5 0 2 17.08 18.81 12.46 o -5 1 2 608.18 666.65 37.16 o -4 1 2 5.22 12.74 9.24 o -3 1 2 4575.07 4467.12 40.54 o -2 1 2 88.76 102.47 5.16 o -1 1 2 20709.32 21206.66 176.76 o 0 1 2 6.69 7.94 1.29 o 1 1 2 20711.29 20456.15 149.40 o 2 1 2 88.13 101.06 5.64 o 3 1 2 4572.74 4447.94 44.92 o 4 1 2 5.35 -3.94 7.55 o 5 1 2 609.77 624.28 24.81 o -5 2 2 27.18 16.68 13.13 o -4 2 2 47.69 45.97 13.76 o -3 2 2 1088.60 1064.66 15.59 o -2 2 2 5666.08 5631.93 53.63 o -1 2 2 2025.90 2083.85 25.03 o 0 2 2 299.91 303.61 8.82 o 1 2 2 2026.73 1985.08 18.59 o 2 2 2 5665.41 5463.24 41.56 o 3 2 2 1085.82 1057.43 15.69 o 4 2 2 47.61 53.59 9.02 o 5 2 2 27.84 42.39 11.94 o -5 3 2 381.08 385.63 21.51 o -4 3 2 3.58 -3.53 6.94 o -3 3 2 2653.80 2570.37 28.18 o -2 3 2 282.58 277.34 11.99 o -1 3 2 5744.58 5823.31 39.31 o 0 3 2 2.93 3.01 2.03 o 1 3 2 5746.00 5773.96 39.08 o 2 3 2 282.75 287.45 8.93 o 3 3 2 2652.61 2547.15 25.36 o 4 3 2 3.65 -0.53 8.08 o 5 3 2 382.12 420.16 18.91 o -5 4 2 64.60 62.03 18.24 o -4 4 2 65.10 66.90 8.95 o -3 4 2 954.52 917.22 17.24 o -2 4 2 3323.34 3224.09 30.21 o -1 4 2 2314.70 2280.61 19.97 o 0 4 2 152.33 167.48 4.73 o 1 4 2 2315.24 2275.14 20.01 o 2 4 2 3324.15 3236.77 25.04 o 3 4 2 955.36 916.24 15.17 o 4 4 2 64.97 64.15 6.92 o 5 4 2 64.23 59.53 15.44 o -4 5 2 7.97 15.03 7.49 o -3 5 2 1916.86 1877.83 33.41 o -2 5 2 410.98 392.39 9.34 o -1 5 2 4303.03 4259.67 34.14 o 0 5 2 3.34 3.60 2.70 o 1 5 2 4302.88 4197.20 31.27 o 2 5 2 410.52 402.62 7.98 o 3 5 2 1917.34 1850.70 26.35 o 4 5 2 7.99 -3.77 7.17 o -4 6 2 99.93 85.16 9.78 o -3 6 2 553.39 529.44 23.26 o -2 6 2 2314.64 2277.44 30.55 o -1 6 2 915.78 921.98 14.88 o 0 6 2 459.54 463.62 9.73 o 1 6 2 916.70 929.38 11.82 o 2 6 2 2315.65 2297.38 26.66 o 3 6 2 553.86 535.94 15.83 o 4 6 2 99.67 110.92 10.44 o -4 7 2 13.97 0.16 8.94 o -3 7 2 1343.31 1289.63 27.39 o -2 7 2 433.50 429.67 14.43 o -1 7 2 3095.50 3083.73 36.29 o 0 7 2 3.74 13.49 4.82 o 1 7 2 3096.42 3102.67 32.00 o 2 7 2 431.28 381.73 22.74 o 3 7 2 1341.88 1289.91 24.79 o 4 7 2 14.05 3.70 8.99 o -3 8 2 211.88 212.32 13.65 o -2 8 2 1241.84 1290.19 24.91 o -1 8 2 394.48 367.22 12.10 o 0 8 2 518.10 525.89 13.85 o 1 8 2 396.03 377.67 11.21 o 2 8 2 1240.91 1176.27 23.19 o 3 8 2 210.93 216.12 13.44 o -3 9 2 474.88 475.16 21.14 o -2 9 2 378.44 382.30 16.26 o -1 9 2 895.51 973.74 19.93 o 0 9 2 3.33 6.14 7.02 o 1 9 2 895.93 937.65 17.80 o 2 9 2 377.30 375.39 17.51 o 3 9 2 474.44 483.51 18.45 o -2 10 2 358.15 347.49 18.98 o -1 10 2 402.67 435.84 15.76 o 0 10 2 216.09 214.08 12.00 o 1 10 2 402.70 427.84 14.80 o 2 10 2 358.20 344.58 20.31 o -1 11 2 199.25 204.63 19.85 o 0 11 2 44.37 33.08 9.78 o 1 11 2 198.89 191.39 16.00 o 1 0 3 357.87 401.05 5.76 o 2 0 3 3.76 2.74 2.36 o 3 0 3 74.90 62.05 5.01 o 4 0 3 0.12 1.58 8.55 o 5 0 3 0.11 -1.81 11.88 o -5 1 3 80.57 93.65 14.31 o -4 1 3 440.15 414.01 25.33 o -3 1 3 1393.84 1397.07 20.71 o -2 1 3 9755.20 9586.46 102.34 o -1 1 3 4705.90 4769.33 34.38 o 0 1 3 1701.19 1888.41 14.65 o 1 1 3 4703.60 4691.24 40.76 o 2 1 3 9754.29 9455.29 66.83 o 3 1 3 1395.50 1383.67 17.81 o 4 1 3 440.21 414.21 15.46 o 5 1 3 80.00 79.60 14.28 o -5 2 3 4.76 -17.88 11.92 o -4 2 3 52.67 22.53 10.74 o -3 2 3 239.97 257.26 8.43 o -2 2 3 259.33 244.67 8.24 o -1 2 3 95.32 84.60 4.56 o 0 2 3 54.44 56.29 2.60 o 1 2 3 94.66 77.26 3.76 o 2 2 3 260.89 239.66 6.47 o 3 2 3 240.62 229.86 8.23 o 4 2 3 53.03 40.87 11.15 o 5 2 3 4.51 -1.15 10.66 o -5 3 3 87.68 55.67 14.56 o -4 3 3 381.33 369.75 13.72 o -3 3 3 783.32 769.19 13.93 o -2 3 3 11880.61 11636.29 120.02 o -1 3 3 1834.57 1770.37 38.43 o 0 3 3 1955.34 2018.48 18.02 o 2 3 3 11881.02 11628.30 83.12 o 3 3 3 783.80 788.19 13.14 o 4 3 3 381.32 369.35 14.91 o 5 3 3 87.22 104.32 13.56 o -5 4 3 48.10 48.92 14.63 o -4 4 3 10.65 10.14 7.85 o -3 4 3 411.27 408.34 11.58 o -2 4 3 659.82 657.70 13.71 o -1 4 3 270.06 277.82 6.27 o 0 4 3 136.29 131.69 4.32 o 1 4 3 270.33 267.36 5.82 o 2 4 3 659.03 642.59 8.59 o 3 4 3 411.18 388.61 11.46 o 4 4 3 10.58 12.58 8.83 o 5 4 3 48.11 51.38 14.80 o -4 5 3 146.45 146.37 10.29 o -3 5 3 499.11 507.03 13.57 o -2 5 3 6188.21 6107.44 60.71 o -1 5 3 1480.57 1467.68 15.86 o 0 5 3 441.62 466.97 6.93 o 1 5 3 1479.94 1459.38 14.59 o 2 5 3 6187.71 6040.27 48.29 o 3 5 3 498.28 498.23 13.00 o 4 5 3 146.30 143.70 10.28 o -4 6 3 1.39 -0.72 8.13 o -3 6 3 355.43 377.56 14.25 o -2 6 3 941.67 953.76 19.13 o -1 6 3 37.09 38.23 4.45 o 0 6 3 128.03 126.49 5.31 o 1 6 3 36.18 41.62 4.21 o 2 6 3 944.51 923.22 14.16 o 3 6 3 356.31 374.47 13.96 o 4 6 3 1.42 4.29 8.20 o -4 7 3 32.74 27.02 10.15 o -3 7 3 316.63 326.53 14.14 o -2 7 3 2011.17 2033.03 30.42 o -1 7 3 1346.78 1336.45 29.73 o 0 7 3 51.70 55.14 5.78 o 1 7 3 1342.87 1342.36 18.58 o 2 7 3 2014.60 1995.59 25.78 o 3 7 3 317.26 305.28 13.73 o 4 7 3 32.89 41.50 9.93 o -3 8 3 273.65 278.77 14.66 o -2 8 3 874.34 858.25 23.89 o -1 8 3 45.85 53.85 9.48 o 0 8 3 25.69 29.07 6.69 o 1 8 3 44.53 42.49 6.35 o 2 8 3 877.68 831.01 26.61 o 3 8 3 274.17 285.91 14.52 o -3 9 3 120.65 121.99 13.29 o -2 9 3 1096.16 1127.79 25.34 o -1 9 3 638.55 654.22 18.05 o 0 9 3 1.64 -2.02 6.79 o 1 9 3 636.75 623.69 14.84 o 2 9 3 1097.32 1057.74 26.68 o 3 9 3 121.22 113.77 12.94 o -2 10 3 368.16 383.26 20.21 o -1 10 3 128.47 146.66 12.89 o 0 10 3 1.43 1.22 7.88 o 1 10 3 128.51 139.05 11.70 o 2 10 3 368.60 373.25 19.35 o -1 11 3 245.13 278.82 21.15 o 0 11 3 7.21 6.44 9.41 o 1 11 3 245.71 265.23 17.83 o 0 0 4 2281.03 2486.30 34.85 o 1 0 4 1451.51 1465.41 12.09 o 2 0 4 16093.32 15882.56 109.09 o 3 0 4 202.80 209.44 9.54 o 4 0 4 124.66 144.84 16.67 o 5 0 4 199.90 209.05 17.14 o -5 1 4 462.02 455.86 21.47 o -4 1 4 45.25 42.57 8.74 o -3 1 4 1653.62 1602.15 22.58 o -2 1 4 376.21 397.70 9.97 o -1 1 4 5715.33 5750.51 37.99 o 0 1 4 0.34 -0.37 1.59 o 1 1 4 5716.73 5607.67 48.25 o 2 1 4 375.22 364.79 6.77 o 3 1 4 1654.86 1598.12 19.76 o 4 1 4 44.86 45.33 8.98 o 5 1 4 459.85 476.50 21.86 o -5 2 4 177.48 177.03 14.80 o -4 2 4 93.74 101.30 11.84 o -3 2 4 417.27 391.90 11.77 o -2 2 4 9144.48 9210.36 82.77 o -1 2 4 2669.42 2822.72 23.05 o 0 2 4 425.86 496.17 6.18 o 1 2 4 2670.21 2717.30 29.53 o 2 2 4 9144.83 8912.43 64.12 o 3 2 4 416.71 404.89 10.62 o 4 2 4 94.07 104.59 10.33 o 5 2 4 178.01 203.21 19.40 o -5 3 4 387.48 372.23 18.29 o -4 3 4 21.57 30.79 7.69 o -3 3 4 1024.53 998.80 16.07 o -2 3 4 190.33 191.10 7.89 o -1 3 4 3633.30 3531.59 37.13 o 0 3 4 6.82 6.72 2.65 o 1 3 4 3632.60 3564.14 31.59 o 2 3 4 190.31 176.38 4.64 o 3 3 4 1024.95 1024.90 20.57 o 4 3 4 21.46 20.72 8.80 o 5 3 4 386.36 477.92 19.88 o -4 4 4 69.65 74.79 9.44 o -3 4 4 521.54 520.54 12.66 o -2 4 4 5042.99 4922.25 59.20 o -1 4 4 2328.08 2416.75 32.41 o 0 4 4 113.93 120.98 4.47 o 2 4 4 5043.17 4995.19 39.54 o 3 4 4 521.91 514.57 11.88 o 4 4 4 69.70 76.84 10.60 o -4 5 4 2.88 0.50 7.48 o -3 5 4 675.24 696.12 15.35 o -2 5 4 185.01 173.47 8.99 o -1 5 4 1902.48 1863.58 19.25 o 0 5 4 93.55 95.64 3.98 o 1 5 4 1903.13 1823.28 18.36 o 2 5 4 184.73 194.11 7.19 o 3 5 4 675.35 686.81 16.40 o 4 5 4 2.81 7.07 8.45 o -4 6 4 72.76 86.49 10.16 o -3 6 4 257.79 248.91 12.36 o -2 6 4 4631.18 4544.68 50.39 o -1 6 4 1394.34 1356.56 16.52 o 0 6 4 142.59 151.31 8.12 o 1 6 4 1395.67 1350.99 15.85 o 2 6 4 4626.12 4467.47 39.28 o 3 6 4 256.85 279.35 17.30 o 4 6 4 72.13 70.12 11.10 o -4 7 4 14.25 13.05 10.63 o -3 7 4 483.25 489.54 18.35 o -2 7 4 108.95 122.31 9.95 o -1 7 4 745.14 737.67 14.13 o 0 7 4 142.09 133.06 7.13 o 1 7 4 746.13 713.96 11.96 o 2 7 4 106.94 122.80 8.04 o 3 7 4 483.18 485.62 16.50 o 4 7 4 14.29 20.73 9.81 o -3 8 4 122.31 106.55 12.06 o -2 8 4 2766.70 2705.43 41.46 o -1 8 4 831.18 820.60 17.49 o 0 8 4 32.65 30.37 6.85 o 1 8 4 833.26 826.90 15.64 o 2 8 4 2763.06 2682.69 42.47 o 3 8 4 120.95 139.85 12.08 o -3 9 4 206.04 194.87 16.89 o -2 9 4 86.02 93.12 14.17 o -1 9 4 266.00 258.92 11.74 o 0 9 4 118.42 135.43 9.73 o 1 9 4 266.70 276.68 10.98 o 2 9 4 85.36 71.44 11.94 o 3 9 4 206.05 211.74 21.03 o -2 10 4 771.52 819.01 27.11 o -1 10 4 539.43 583.15 45.11 o 0 10 4 1.97 -5.10 7.95 o 1 10 4 539.35 560.30 18.36 o 2 10 4 771.55 775.10 25.22 o -1 11 4 103.15 110.91 17.69 o 0 11 4 110.21 105.30 11.53 o 1 11 4 103.22 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