#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/53/2215380.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_2215380_Fobs loop_ _publ_author_name 'Harrison, William T. A.' _publ_section_title ; 2-(4-Iodo-1-methyl-1H-pyrazol-3-yl)-pyridinium dichloroiodide ; _journal_coeditor_code BT2504 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4045 _journal_volume 63 _journal_year 2007 _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 98.604 _cell_angle_gamma 90.000 _cell_length_a 8.4261 _cell_length_b 8.0183 _cell_length_c 21.4692 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.8408 _[local]_cod_data_source_file bt2504Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MF004' _shelx_refln_list_code 4 _shelx_f_calc_maximum 358.25 _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 1 0 0 13993.85 13972.44 197.30 o 2 0 0 24668.17 27145.21 205.30 o 3 0 0 1797.89 1686.00 27.45 o 4 0 0 4279.25 4563.06 47.43 o 5 0 0 16689.74 16061.53 140.40 o 6 0 0 787.01 854.49 22.32 o 7 0 0 9416.08 9131.56 78.41 o 8 0 0 4541.11 4566.58 63.16 o 9 0 0 166.87 78.88 38.95 o 1 1 0 2056.77 2226.72 41.94 o 2 1 0 33889.43 34812.07 400.89 o 3 1 0 40559.35 40310.27 357.63 o 4 1 0 4449.99 4575.25 39.16 o 5 1 0 15696.88 16242.04 171.36 o 6 1 0 42.33 60.96 10.98 o 7 1 0 1472.19 1366.76 23.27 o 8 1 0 782.64 721.50 27.18 o 9 1 0 904.21 701.61 44.41 o 0 2 0 75497.73 64880.00 428.74 o 1 2 0 40328.14 39328.64 273.53 o 2 2 0 3776.68 4006.43 72.20 o 3 2 0 1210.15 1125.49 22.82 o 4 2 0 5764.82 5628.72 39.07 o 5 2 0 8148.59 7777.50 57.04 o 6 2 0 0.33 7.46 11.44 o 7 2 0 3616.50 3668.18 135.83 o 8 2 0 1643.27 1689.63 69.84 o 9 2 0 85.19 94.36 27.28 o 1 3 0 8012.73 7986.82 310.80 o 2 3 0 20782.41 20484.69 145.26 o 3 3 0 6617.96 6697.80 58.06 o 4 3 0 375.36 376.94 14.80 o 5 3 0 861.07 804.57 20.98 o 6 3 0 7787.86 8405.87 163.69 o 7 3 0 2104.21 2067.97 44.64 o 8 3 0 48.29 77.44 19.78 o 9 3 0 353.47 388.05 28.45 o 0 4 0 232.64 237.65 26.87 o 1 4 0 8717.00 8914.98 67.87 o 2 4 0 8269.31 8660.04 104.61 o 3 4 0 5046.85 4834.26 53.34 o 4 4 0 6840.10 6788.43 59.93 o 5 4 0 1042.49 1006.71 27.14 o 6 4 0 358.99 403.92 19.23 o 7 4 0 88.37 97.57 20.29 o 8 4 0 77.38 56.00 19.99 o 1 5 0 17702.39 17234.04 292.61 o 2 5 0 6929.00 7038.59 68.06 o 3 5 0 106.31 140.40 18.42 o 4 5 0 1146.97 1223.47 33.70 o 5 5 0 357.09 333.69 23.04 o 6 5 0 5979.43 6276.25 218.13 o 7 5 0 1131.77 1201.21 53.84 o 8 5 0 111.70 146.80 23.07 o 0 6 0 318.36 320.24 33.53 o 1 6 0 1889.31 1893.31 37.82 o 2 6 0 2452.26 2483.12 44.71 o 3 6 0 2370.11 2340.36 45.48 o 4 6 0 5530.76 5626.39 71.58 o 5 6 0 82.14 116.56 19.48 o 6 6 0 1.07 2.08 22.20 o 7 6 0 0.81 -13.78 22.31 o 1 7 0 3659.46 3588.48 72.73 o 2 7 0 719.36 741.67 29.30 o 3 7 0 91.05 77.15 17.25 o 4 7 0 146.18 147.33 20.56 o 5 7 0 457.72 447.79 31.30 o 6 7 0 873.94 843.76 60.53 o 0 8 0 822.18 793.65 35.25 o 1 8 0 623.24 600.44 22.47 o 2 8 0 2.05 -2.60 15.02 o 3 8 0 427.10 472.51 27.26 o 4 8 0 880.95 949.00 37.21 o 5 8 0 258.23 297.82 33.13 o 1 9 0 62.54 52.42 16.71 o 2 9 0 131.99 150.74 20.56 o 3 9 0 266.54 285.52 24.43 o -9 1 1 384.23 408.18 38.08 o -8 1 1 0.66 1.39 11.83 o -7 1 1 1416.17 1413.44 29.06 o -6 1 1 413.90 469.09 15.69 o -5 1 1 76.21 84.21 10.52 o -4 1 1 2806.55 2604.61 38.02 o -3 1 1 747.68 829.78 17.35 o -2 1 1 8038.72 8284.47 48.25 o -1 1 1 367.38 378.82 7.28 o 0 1 1 5573.08 5567.83 147.78 o 1 1 1 1223.95 1267.67 11.94 o 2 1 1 1541.56 1480.43 52.52 o 3 1 1 2206.11 2432.69 38.44 o 4 1 1 5282.23 5552.37 70.60 o 5 1 1 4644.67 4818.28 53.96 o 6 1 1 1015.05 1021.57 20.49 o 7 1 1 560.66 573.58 15.05 o 8 1 1 104.95 76.54 16.23 o 9 1 1 35.16 34.50 27.62 o -9 2 1 189.21 218.63 23.99 o -8 2 1 871.49 864.60 29.76 o -7 2 1 633.95 707.89 23.35 o -6 2 1 1570.15 1518.82 25.04 o -5 2 1 359.79 400.26 14.72 o -4 2 1 2632.31 2502.99 38.74 o -3 2 1 8492.17 8506.44 249.70 o -2 2 1 662.76 748.24 15.31 o -1 2 1 128346.16 114232.90 912.65 o 0 2 1 261.99 335.37 16.20 o 1 2 1 33228.29 35563.72 190.42 o 2 2 1 1347.71 1588.76 34.44 o 3 2 1 1327.42 1255.40 23.82 o 4 2 1 808.27 811.79 17.67 o 5 2 1 595.69 651.19 19.32 o 6 2 1 2899.85 2901.44 37.21 o 7 2 1 924.24 1049.83 30.33 o 8 2 1 119.80 124.40 21.71 o 9 2 1 108.19 128.94 29.28 o -9 3 1 732.40 765.12 37.87 o -8 3 1 193.12 207.85 23.20 o -7 3 1 2222.35 2195.07 59.65 o -6 3 1 20.21 31.61 13.48 o -5 3 1 416.78 409.39 17.25 o -4 3 1 7654.38 7322.69 108.87 o -3 3 1 10.97 15.14 10.46 o -2 3 1 30203.65 29838.03 183.98 o -1 3 1 3130.09 3115.75 110.78 o 0 3 1 6996.66 6678.86 169.15 o 1 3 1 203.08 252.57 13.40 o 2 3 1 6541.70 6837.63 78.71 o 3 3 1 11333.10 11845.01 169.18 o 4 3 1 6436.35 6626.32 99.17 o 5 3 1 7132.25 7105.51 139.32 o 6 3 1 1460.71 1530.42 30.18 o 7 3 1 56.59 58.80 16.69 o 8 3 1 2.28 -14.03 18.80 o 9 3 1 6.60 -15.18 22.53 o -9 4 1 2.12 -8.51 18.99 o -8 4 1 58.82 49.18 19.68 o -7 4 1 158.65 201.90 26.27 o -6 4 1 1947.59 1736.10 43.94 o -5 4 1 552.86 557.61 22.53 o -4 4 1 3731.21 3591.09 43.08 o -3 4 1 64.38 74.86 15.06 o -2 4 1 2784.34 2722.76 38.56 o -1 4 1 6315.56 6322.36 54.64 o 0 4 1 88.73 117.91 17.69 o 1 4 1 17909.53 17829.32 211.14 o 2 4 1 103.46 121.99 15.38 o 3 4 1 4540.46 4670.21 155.12 o 4 4 1 143.88 117.52 13.32 o 5 4 1 406.73 470.24 18.75 o 6 4 1 2162.64 2073.93 66.95 o 7 4 1 92.25 89.19 17.43 o 8 4 1 1035.25 1010.16 40.48 o -8 5 1 356.61 370.92 29.03 o -7 5 1 3.53 2.30 18.64 o -6 5 1 1299.34 1302.28 41.11 o -5 5 1 37.79 86.44 19.91 o -4 5 1 1101.89 1076.82 32.20 o -3 5 1 528.46 506.82 25.77 o -2 5 1 4972.78 5163.93 141.26 o -1 5 1 5508.46 5217.91 55.25 o 0 5 1 18.07 0.38 13.74 o 1 5 1 271.93 303.32 18.33 o 2 5 1 1.52 20.71 15.11 o 3 5 1 4723.45 4772.52 58.59 o 4 5 1 310.39 306.15 21.64 o 5 5 1 48.93 15.14 16.42 o 6 5 1 578.26 549.70 30.69 o 7 5 1 230.74 280.59 30.02 o 8 5 1 37.50 52.91 20.04 o -7 6 1 133.16 107.51 27.72 o -6 6 1 344.83 308.16 32.49 o -5 6 1 0.27 -8.05 15.79 o -4 6 1 1368.26 1440.82 39.22 o -3 6 1 4837.08 4796.15 75.64 o -2 6 1 1132.43 1164.34 32.97 o -1 6 1 636.91 629.38 30.24 o 0 6 1 1436.36 1344.39 26.80 o 1 6 1 1062.84 1138.33 31.15 o 2 6 1 721.70 648.80 26.46 o 3 6 1 409.99 391.12 24.07 o 4 6 1 1072.55 1196.01 35.88 o 5 6 1 1299.61 1498.97 40.83 o 6 6 1 476.10 447.07 35.98 o 7 6 1 376.62 409.50 36.66 o -6 7 1 450.52 441.47 37.72 o -5 7 1 1616.66 1738.10 53.93 o -4 7 1 7.54 26.70 17.58 o -3 7 1 43.38 43.66 16.67 o -2 7 1 58.95 56.81 16.85 o -1 7 1 2341.93 2351.03 44.98 o 0 7 1 2532.37 2506.71 38.87 o 1 7 1 107.36 127.09 18.34 o 2 7 1 2298.01 2305.94 46.43 o 3 7 1 376.61 383.94 23.60 o 4 7 1 239.03 219.62 22.95 o 5 7 1 46.84 64.67 24.93 o 6 7 1 111.97 73.41 26.07 o -5 8 1 88.47 108.08 27.48 o -4 8 1 321.18 356.58 32.05 o -3 8 1 2330.69 2381.83 51.89 o -2 8 1 531.28 561.59 27.38 o -1 8 1 213.44 213.33 16.72 o 0 8 1 624.34 602.35 22.30 o 1 8 1 281.25 251.97 17.12 o 2 8 1 609.24 584.51 28.29 o 3 8 1 90.52 105.93 18.35 o 4 8 1 836.74 786.53 34.61 o 5 8 1 849.12 974.58 50.40 o -3 9 1 40.76 43.31 22.57 o -2 9 1 65.94 63.45 23.07 o -1 9 1 754.89 743.14 31.48 o 0 9 1 1190.57 1204.55 51.25 o 1 9 1 29.09 29.82 15.85 o 2 9 1 601.33 656.36 31.30 o 3 9 1 411.61 428.47 27.17 o -9 0 2 51.74 57.43 36.73 o -8 0 2 52.03 23.58 15.26 o -7 0 2 442.76 493.44 24.59 o -6 0 2 7706.88 7785.27 121.25 o -5 0 2 11776.96 11323.13 208.48 o -4 0 2 9693.17 10191.89 86.44 o -3 0 2 64015.25 66622.31 460.15 o -2 0 2 24742.19 26228.22 150.97 o -1 0 2 8586.23 9441.66 347.95 o 0 0 2 10732.12 7050.39 2309.64 o 1 0 2 36916.64 40100.03 842.60 o 2 0 2 50462.11 52704.93 389.78 o 3 0 2 352.51 285.70 11.72 o 4 0 2 6834.14 6828.37 78.08 o 5 0 2 649.47 637.63 18.24 o 6 0 2 498.15 439.87 17.71 o 7 0 2 1576.77 1581.21 32.43 o 8 0 2 27.29 -24.65 34.02 o 9 0 2 1627.62 1608.78 89.03 o -9 1 2 459.42 513.76 29.50 o -8 1 2 7990.60 7627.42 94.11 o -7 1 2 1521.75 1428.72 29.40 o -6 1 2 2135.95 2005.13 33.82 o -5 1 2 2099.82 2231.75 28.22 o -4 1 2 16259.37 17028.33 134.71 o -3 1 2 52969.39 50796.08 285.01 o -2 1 2 3475.02 3720.61 63.68 o -1 1 2 41481.12 41224.06 427.87 o 0 1 2 15471.27 16267.54 175.45 o 1 1 2 734.00 688.67 7.99 o 2 1 2 991.98 1151.11 19.79 o 3 1 2 125.35 302.69 64.36 o 4 1 2 53165.71 55249.15 554.45 o 5 1 2 12933.89 13469.43 221.89 o 6 1 2 3207.02 3182.48 30.64 o 7 1 2 3509.72 3710.12 72.48 o 8 1 2 2328.65 2190.09 68.39 o 9 1 2 484.90 444.48 40.75 o -9 2 2 171.83 191.28 19.18 o -8 2 2 115.80 83.93 16.38 o -7 2 2 791.03 813.95 24.35 o -6 2 2 5950.09 5711.66 58.20 o -5 2 2 8575.16 8422.32 162.59 o -4 2 2 1736.82 1784.11 33.50 o -3 2 2 11456.15 11490.89 229.27 o -2 2 2 14503.92 14337.06 207.89 o -1 2 2 4364.16 4261.99 120.97 o 0 2 2 7904.83 7907.97 51.20 o 1 2 2 27884.31 29832.94 192.79 o 2 2 2 41575.66 40810.94 208.75 o 3 2 2 2412.60 2390.13 47.03 o 4 2 2 1007.43 932.78 42.96 o 5 2 2 963.32 1057.69 22.15 o 6 2 2 2832.46 2887.77 55.96 o 7 2 2 2642.69 2485.14 85.01 o 8 2 2 109.36 109.71 21.49 o 9 2 2 1125.93 1091.27 107.14 o -9 3 2 374.97 371.85 27.85 o -8 3 2 1023.47 908.97 49.30 o -7 3 2 3336.35 3262.79 50.48 o -6 3 2 378.40 304.44 17.97 o -5 3 2 6522.34 6797.67 116.31 o -4 3 2 5079.36 5162.90 65.52 o -3 3 2 7157.22 7641.23 113.66 o -2 3 2 1345.01 1457.82 26.09 o -1 3 2 4864.69 5069.40 58.82 o 0 3 2 14561.85 14443.65 102.45 o 1 3 2 2131.07 1865.26 45.88 o 2 3 2 0.56 7.30 9.45 o 3 3 2 15978.72 17415.12 185.57 o 4 3 2 6269.42 6082.64 118.16 o 5 3 2 1077.77 984.17 29.93 o 6 3 2 14.41 33.49 17.49 o 7 3 2 2463.72 2397.63 53.17 o 8 3 2 872.58 980.84 45.51 o 9 3 2 790.58 878.24 50.81 o -9 4 2 831.47 915.49 40.13 o -8 4 2 46.44 65.18 19.75 o -7 4 2 1271.26 1321.97 42.08 o -6 4 2 2549.56 2500.04 43.68 o -5 4 2 1615.69 1611.00 61.38 o -4 4 2 1843.07 1897.53 59.41 o -3 4 2 2061.35 2209.54 43.79 o -2 4 2 42368.59 40349.09 183.81 o -1 4 2 10380.78 9821.08 168.51 o 0 4 2 2591.48 2300.32 42.81 o 1 4 2 3059.45 3086.09 39.24 o 2 4 2 12930.31 13584.26 192.29 o 3 4 2 5439.82 5316.88 49.69 o 4 4 2 695.04 751.42 20.08 o 5 4 2 2345.08 2490.12 34.91 o 6 4 2 6503.16 6639.50 238.19 o 7 4 2 1073.78 1016.34 32.36 o 8 4 2 158.03 188.21 24.23 o -8 5 2 113.25 121.69 22.33 o -7 5 2 819.77 844.37 52.16 o -6 5 2 563.93 585.79 57.53 o -5 5 2 5246.21 5616.38 111.91 o -4 5 2 4658.22 4616.19 61.92 o -3 5 2 7.83 23.78 15.67 o -2 5 2 15.65 15.07 14.68 o -1 5 2 232.76 227.92 16.46 o 0 5 2 3318.95 3208.73 91.04 o 1 5 2 9610.70 9661.47 123.66 o 2 5 2 1953.88 1947.88 36.86 o 3 5 2 7844.67 7982.35 118.86 o 4 5 2 478.44 537.72 25.24 o 5 5 2 56.40 64.93 15.05 o 6 5 2 1.05 -2.35 15.80 o 7 5 2 235.70 220.02 24.55 o 8 5 2 1014.45 1136.56 44.51 o -7 6 2 918.12 922.43 85.19 o -6 6 2 430.48 436.98 28.20 o -5 6 2 97.48 87.76 18.71 o -4 6 2 326.86 361.82 28.51 o -3 6 2 1399.88 1324.72 46.21 o -2 6 2 8494.88 8552.47 173.26 o -1 6 2 3110.78 3114.46 77.89 o 0 6 2 1801.62 1784.78 30.10 o 1 6 2 1352.39 1424.82 34.30 o 2 6 2 215.91 319.17 66.51 o 3 6 2 3759.72 3617.91 119.80 o 4 6 2 242.61 278.76 22.40 o 5 6 2 2108.49 2053.39 62.19 o 6 6 2 2385.60 2560.94 86.35 o 7 6 2 1.41 20.68 24.57 o -6 7 2 184.66 148.95 28.24 o -5 7 2 343.34 392.89 26.39 o -4 7 2 2557.49 2795.65 64.99 o -3 7 2 89.98 83.82 23.82 o -2 7 2 245.11 273.03 21.44 o -1 7 2 41.09 53.68 15.81 o 0 7 2 2196.97 2064.29 35.31 o 1 7 2 1912.11 1985.50 42.63 o 2 7 2 355.39 301.93 23.37 o 3 7 2 1206.91 1221.13 36.32 o 4 7 2 368.97 509.48 27.75 o 5 7 2 30.17 57.52 26.07 o 6 7 2 25.54 5.34 24.39 o -5 8 2 0.23 -8.60 16.62 o -4 8 2 155.52 144.34 21.37 o -3 8 2 257.67 265.58 24.19 o -2 8 2 684.26 710.26 29.80 o -1 8 2 304.28 263.87 17.55 o 0 8 2 40.81 63.38 13.12 o 1 8 2 294.79 286.77 17.59 o 2 8 2 167.20 173.04 20.59 o 3 8 2 306.94 282.30 35.08 o 4 8 2 46.17 32.31 23.48 o 5 8 2 695.86 687.99 43.64 o -3 9 2 260.24 318.07 32.43 o -2 9 2 14.29 22.54 20.55 o -1 9 2 164.17 158.32 20.38 o 0 9 2 438.35 455.25 26.07 o 1 9 2 92.31 82.49 17.60 o 2 9 2 0.51 26.20 16.50 o 3 9 2 196.65 201.66 21.69 o -9 1 3 293.53 317.36 20.90 o -8 1 3 80.37 83.04 14.82 o -7 1 3 611.35 626.23 28.55 o -6 1 3 243.33 230.81 11.10 o -5 1 3 14.56 0.34 8.66 o -4 1 3 1206.86 1114.37 25.34 o -3 1 3 822.94 837.02 20.50 o -2 1 3 5143.11 4982.97 43.28 o -1 1 3 3.20 32.02 6.51 o 0 1 3 3664.00 3554.36 42.39 o 1 1 3 1514.71 1566.50 29.06 o 2 1 3 9638.53 10048.02 187.13 o 3 1 3 3616.52 3996.39 30.10 o 4 1 3 3652.03 3807.28 51.34 o 5 1 3 1980.43 2018.34 23.03 o 6 1 3 49.32 56.33 10.55 o 7 1 3 67.87 73.49 14.06 o 8 1 3 395.46 491.64 39.48 o 9 1 3 6.91 17.31 28.48 o -9 2 3 224.99 187.32 19.68 o -8 2 3 13.48 22.82 12.92 o -7 2 3 29.18 18.56 13.44 o -6 2 3 303.57 310.36 18.39 o -5 2 3 5184.62 5068.88 78.91 o -4 2 3 16272.77 17357.03 139.03 o -3 2 3 20292.43 21086.95 90.32 o -2 2 3 13201.92 13412.35 70.03 o -1 2 3 1105.82 930.34 20.14 o 0 2 3 2880.55 3001.08 32.20 o 1 2 3 29.63 44.30 6.86 o 2 2 3 3463.76 3803.07 87.91 o 3 2 3 13529.17 13336.08 321.53 o 4 2 3 2.88 14.05 9.88 o 5 2 3 4305.68 4404.65 50.72 o 6 2 3 391.64 382.66 21.92 o 7 2 3 1.03 -15.37 15.49 o 8 2 3 653.33 665.14 44.93 o 9 2 3 6.17 1.95 26.22 o -9 3 3 531.07 582.28 33.12 o -8 3 3 66.17 50.91 16.36 o -7 3 3 3155.65 2990.52 43.29 o -6 3 3 0.41 12.23 13.79 o -5 3 3 978.69 908.01 23.61 o -4 3 3 2496.59 2313.23 38.48 o -3 3 3 485.88 467.64 17.08 o -2 3 3 4250.58 4128.16 75.89 o -1 3 3 1367.25 1484.12 220.21 o 0 3 3 19018.31 17492.80 186.40 o 1 3 3 624.22 618.47 15.46 o 2 3 3 4582.66 4898.23 305.67 o 3 3 3 5451.69 5710.99 65.89 o 4 3 3 1982.61 1984.54 26.95 o 5 3 3 2876.36 2787.73 34.31 o 6 3 3 1478.70 1528.20 35.41 o 7 3 3 330.60 323.43 21.86 o 8 3 3 349.59 385.57 28.63 o 9 3 3 9.55 22.23 25.67 o -9 4 3 345.84 314.12 26.66 o -8 4 3 5.80 -3.34 16.81 o -7 4 3 15.48 6.72 13.49 o -6 4 3 64.25 73.53 16.12 o -5 4 3 2919.47 2746.96 69.11 o -4 4 3 3937.80 3842.25 53.23 o -3 4 3 938.34 848.08 25.51 o -2 4 3 7506.69 7300.62 230.64 o -1 4 3 277.87 277.60 15.25 o 0 4 3 489.62 403.02 20.20 o 1 4 3 4440.77 4503.51 70.84 o 2 4 3 5794.57 5758.46 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