#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/79/2227945.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227945_Fobs loop_ _publ_author_name 'I\,s\?iklan, Muhammet' 'Fronczek, Frank R.' 'Hossain, Md. Alamgir' _publ_section_title ; Tris[2-(2-thienylmethylamino)ethyl]ammonium triiodide ; _journal_coeditor_code RK2235 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2755 _journal_volume 66 _journal_year 2010 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 10.5433 _cell_length_b 11.4203 _cell_length_c 24.5107 _exptl_crystal_F_000 1576.00 _reflns_d_resolution_high 0.6601 _[local]_cod_data_source_file rk2235Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TR2THI' _shelx_refln_list_code 4 _shelx_f_calc_maximum 404.36 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 155062.53 132364.13 1516.89 o 4 0 0 6102.51 9835.36 174.83 o 6 0 0 36832.84 36899.00 492.99 o 8 0 0 13865.63 11131.79 169.04 o 10 0 0 72.33 185.75 50.13 o 12 0 0 152.94 340.01 70.70 o 14 0 0 682.79 865.78 141.41 o 1 1 0 127.73 12.86 57.85 o 2 1 0 60400.74 66601.77 455.07 o 3 1 0 41860.69 40526.04 322.66 o 4 1 0 163510.25 148089.64 1419.19 o 5 1 0 7464.78 7086.32 80.99 o 6 1 0 26844.76 24465.64 225.61 o 7 1 0 2759.57 3033.78 52.71 o 8 1 0 91.18 199.25 25.07 o 9 1 0 4546.75 4643.87 65.56 o 10 1 0 3711.08 3304.38 73.92 o 11 1 0 1807.25 1805.49 54.63 o 12 1 0 283.48 224.96 38.57 o 13 1 0 72.22 179.33 51.42 o 14 1 0 1135.24 1138.95 80.99 o 15 1 0 239.07 340.01 97.70 o 0 2 0 9521.04 13328.07 111.20 o 1 2 0 378.23 275.10 5.14 o 2 2 0 64943.46 66808.74 497.49 o 3 2 0 5086.31 5559.15 47.56 o 4 2 0 340.33 847.14 18.64 o 5 2 0 53.64 115.70 12.21 o 6 2 0 12932.73 13513.82 130.48 o 7 2 0 6163.67 5440.24 70.70 o 8 2 0 5519.70 5357.97 82.27 o 9 2 0 6704.10 7113.32 94.48 o 10 2 0 100.17 95.77 31.49 o 11 2 0 4110.27 4854.05 100.27 o 12 2 0 334.54 288.59 43.71 o 13 2 0 568.94 424.22 59.78 o 14 2 0 41.79 89.34 77.13 o 15 2 0 1605.58 1645.44 116.98 o 1 3 0 26104.11 28914.76 190.90 o 2 3 0 37809.63 38266.77 282.17 o 3 3 0 96.60 64.28 6.43 o 4 3 0 11181.95 11318.19 102.20 o 5 3 0 39977.75 39435.94 350.30 o 6 3 0 280.02 288.59 19.28 o 7 3 0 19528.73 18904.57 176.11 o 8 3 0 1621.88 1665.37 39.21 o 9 3 0 17.54 57.85 25.71 o 10 3 0 54.22 45.64 25.71 o 11 3 0 4511.68 4875.90 100.91 o 12 3 0 212.37 185.75 50.13 o 13 3 0 1951.30 2229.70 106.05 o 14 3 0 2.94 25.71 70.70 o 15 3 0 26.41 -70.70 90.63 o 0 4 0 704.38 609.97 11.57 o 1 4 0 14318.64 14947.80 117.62 o 2 4 0 1.97 45.64 6.43 o 3 4 0 27211.73 26460.74 234.60 o 4 4 0 432.15 764.87 18.00 o 5 4 0 3008.36 3024.78 35.35 o 6 4 0 2768.83 2559.43 40.49 o 7 4 0 9124.96 9286.45 107.98 o 8 4 0 2175.50 2470.73 47.56 o 9 4 0 23511.82 23203.28 268.67 o 10 4 0 477.77 492.99 32.14 o 11 4 0 2052.58 2066.44 65.56 o 12 4 0 1485.62 1407.62 84.20 o 13 4 0 140.53 108.62 63.63 o 14 4 0 126.71 288.59 89.99 o 15 4 0 54.82 -95.77 95.77 o 1 5 0 34585.16 39149.91 285.38 o 2 5 0 1166.45 1295.78 17.35 o 3 5 0 114.96 95.77 12.86 o 4 5 0 2731.05 2945.72 34.71 o 5 5 0 24105.51 24190.54 199.25 o 6 5 0 6579.03 6805.44 79.06 o 7 5 0 7405.66 7805.56 84.84 o 8 5 0 1398.41 1354.27 29.57 o 9 5 0 663.14 609.97 31.49 o 10 5 0 530.75 637.61 52.71 o 11 5 0 1806.31 1853.69 75.84 o 12 5 0 1021.99 1266.86 91.27 o 13 5 0 2009.16 1930.18 112.48 o 14 5 0 262.09 489.78 95.77 o 15 5 0 418.44 398.51 102.20 o 0 6 0 17293.30 18488.07 196.04 o 1 6 0 20587.33 23916.74 173.54 o 2 6 0 24654.33 22717.36 193.47 o 3 6 0 57161.89 60381.24 512.27 o 4 6 0 273.07 275.10 13.50 o 5 6 0 20241.22 20046.09 181.90 o 6 6 0 5907.62 6185.83 62.99 o 7 6 0 7.02 95.77 18.64 o 8 6 0 452.98 482.71 24.42 o 9 6 0 3730.81 3396.93 93.20 o 10 6 0 394.40 385.65 50.13 o 11 6 0 22.94 -32.14 52.06 o 12 6 0 576.29 475.64 70.06 o 13 6 0 202.70 308.52 84.20 o 14 6 0 18.95 89.34 83.56 o 1 7 0 94122.88 96413.17 746.88 o 2 7 0 31413.44 31307.08 283.45 o 3 7 0 8921.14 8813.39 90.63 o 4 7 0 10218.33 9379.65 108.62 o 5 7 0 7564.06 8934.23 106.05 o 6 7 0 597.50 597.76 27.64 o 7 7 0 15934.62 15541.70 199.90 o 8 7 0 1717.85 1744.42 66.85 o 9 7 0 1430.56 1266.86 68.77 o 10 7 0 683.85 617.68 63.63 o 11 7 0 72.92 185.75 50.13 o 12 7 0 359.51 392.08 70.06 o 13 7 0 245.27 166.47 82.91 o 14 7 0 309.02 367.01 116.98 o 0 8 0 20130.91 19393.06 245.53 o 1 8 0 3448.82 4165.02 52.06 o 2 8 0 3654.56 3820.51 59.78 o 3 8 0 31427.72 32510.30 289.24 o 4 8 0 3237.68 3249.10 54.63 o 5 8 0 30477.73 30826.94 309.81 o 6 8 0 5731.94 5739.76 97.06 o 7 8 0 7672.20 7706.57 140.76 o 8 8 0 584.78 521.91 51.42 o 9 8 0 497.72 617.68 63.63 o 10 8 0 2265.43 2176.99 104.77 o 11 8 0 905.17 837.50 79.06 o 12 8 0 2662.56 2673.84 107.98 o 13 8 0 21.45 64.28 102.84 o 14 8 0 20.87 127.91 121.48 o 1 9 0 20995.02 21808.51 189.61 o 2 9 0 3442.31 3222.11 54.63 o 3 9 0 10016.31 9803.23 127.26 o 4 9 0 6125.24 6388.94 102.84 o 5 9 0 1746.43 1791.99 53.99 o 6 9 0 710.11 540.55 37.28 o 7 9 0 256.96 205.68 39.21 o 8 9 0 7780.95 8120.51 173.54 o 9 9 0 1804.29 1784.92 95.13 o 10 9 0 2823.13 3158.47 125.98 o 11 9 0 2090.06 2059.37 116.34 o 12 9 0 76.86 12.86 77.77 o 13 9 0 534.63 617.68 103.48 o 0 10 0 8384.79 8222.06 145.26 o 1 10 0 655.06 551.48 34.07 o 2 10 0 263.79 361.23 33.42 o 3 10 0 353.85 424.22 32.78 o 4 10 0 8585.20 8529.94 147.83 o 5 10 0 839.74 734.02 43.71 o 6 10 0 11326.96 11352.25 205.04 o 7 10 0 5165.90 5451.81 118.27 o 8 10 0 438.49 590.04 62.35 o 9 10 0 1772.35 1944.32 98.98 o 10 10 0 2455.22 2423.17 118.27 o 11 10 0 766.89 734.02 95.77 o 12 10 0 1223.65 1272.65 114.41 o 1 11 0 1013.78 1012.97 55.92 o 2 11 0 4522.15 4492.18 107.34 o 3 11 0 2949.50 3086.49 80.34 o 4 11 0 2014.15 2124.93 73.92 o 5 11 0 3731.29 4072.47 91.91 o 6 11 0 143.56 70.70 44.35 o 7 11 0 1014.67 982.76 75.20 o 8 11 0 3695.73 3596.19 134.33 o 9 11 0 899.64 997.55 111.20 o 10 11 0 4012.24 4709.43 176.11 o 11 11 0 1404.28 1524.60 125.34 o 12 11 0 33.34 -89.34 129.19 o 0 12 0 1259.75 972.48 89.99 o 1 12 0 325.12 361.23 52.06 o 2 12 0 59.78 102.20 45.64 o 3 12 0 3219.63 3596.19 96.41 o 4 12 0 1992.84 1839.55 75.84 o 5 12 0 893.33 769.37 75.84 o 6 12 0 3958.77 3910.49 130.48 o 7 12 0 15.26 -6.43 58.49 o 8 12 0 563.75 654.32 89.99 o 9 12 0 888.53 769.37 111.20 o 10 12 0 8.43 95.77 102.20 o 11 12 0 89.13 192.18 102.20 o 1 13 0 10910.25 10912.61 251.32 o 2 13 0 2493.23 2649.42 98.98 o 3 13 0 278.05 340.01 50.13 o 4 13 0 1437.10 1244.36 79.06 o 5 13 0 1690.27 1613.30 102.84 o 6 13 0 1.20 127.91 70.70 o 7 13 0 1774.04 1751.49 113.77 o 8 13 0 465.15 232.03 97.70 o 9 13 0 29.70 -83.56 121.48 o 10 13 0 8.65 -57.85 127.91 o 0 14 0 653.91 637.61 121.48 o 1 14 0 3019.75 3015.78 132.41 o 2 14 0 1307.85 1048.97 88.06 o 3 14 0 10194.71 10696.01 248.74 o 4 14 0 334.30 199.25 83.56 o 5 14 0 3946.07 4290.36 157.47 o 6 14 0 38.69 50.78 70.06 o 7 14 0 324.59 283.45 97.06 o 8 14 0 1538.80 1401.84 125.98 o 9 14 0 319.18 25.71 140.76 o 1 15 0 4021.58 4343.06 158.76 o 2 15 0 265.89 269.96 84.20 o 3 15 0 932.78 1138.95 102.84 o 4 15 0 1253.53 1493.11 154.90 o 5 15 0 422.76 244.25 89.99 o 6 15 0 2125.53 2162.21 156.83 o 7 15 0 1407.27 1480.90 147.83 o 0 16 0 1318.71 1216.08 195.40 o 1 16 0 346.91 455.07 116.34 o 2 16 0 1182.73 1401.84 131.76 o 3 16 0 1885.82 1401.84 150.40 o 4 16 0 2153.01 2367.89 187.04 o 5 16 0 114.20 108.62 115.05 o 1 17 0 117.46 77.77 122.77 o 2 17 0 235.78 154.26 179.33 o 2 0 1 3191.12 3860.36 30.21 o 3 0 1 47646.49 45786.95 377.29 o 4 0 1 9.05 70.70 13.50 o 5 0 1 26189.88 24290.17 250.03 o 6 0 1 15882.14 15481.92 139.48 o 7 0 1 5041.74 5322.61 70.06 o 8 0 1 32180.51 31934.40 314.95 o 9 0 1 215.28 166.47 25.07 o 10 0 1 5551.62 5607.35 95.77 o 11 0 1 947.68 997.55 50.78 o 12 0 1 532.07 444.78 50.78 o 13 0 1 491.87 417.79 59.13 o 14 0 1 1187.00 712.81 77.13 o 15 0 1 790.81 796.37 117.62 o -15 1 1 213.74 102.20 108.62 o -14 1 1 66.06 217.89 63.63 o -13 1 1 38.33 -6.43 45.64 o -12 1 1 5558.67 5998.14 111.84 o -11 1 1 2216.68 2391.67 70.70 o -10 1 1 4768.16 4698.50 88.06 o -9 1 1 7291.84 6978.98 93.84 o -8 1 1 275.37 313.66 25.71 o -7 1 1 8368.82 8048.52 100.91 o -6 1 1 20532.91 20227.99 182.54 o -5 1 1 9621.76 9363.58 108.62 o -4 1 1 19257.96 18970.77 154.90 o -3 1 1 30101.68 29297.84 246.82 o -2 1 1 1619.13 1348.49 11.57 o -1 1 1 12900.43 13457.90 130.48 o 1 1 1 12529.33 13383.34 129.84 o 2 1 1 1735.10 1437.83 12.21 o 3 1 1 30789.97 29711.13 248.74 o 4 1 1 19923.78 19192.52 177.40 o 5 1 1 9731.98 9629.68 109.91 o 6 1 1 21859.55 20709.41 184.47 o 7 1 1 8322.16 7678.29 84.20 o 8 1 1 290.86 244.25 19.93 o 9 1 1 7318.17 6951.99 106.70 o 10 1 1 4831.58 4809.06 88.70 o 11 1 1 2369.88 2783.11 67.49 o 12 1 1 5695.72 6147.91 125.98 o 13 1 1 63.05 -6.43 58.49 o 14 1 1 91.62 199.25 63.63 o 15 1 1 222.84 45.64 103.48 o -15 2 1 874.11 982.77 130.48 o -14 2 1 1353.48 1261.08 97.06 o -13 2 1 607.08 532.84 62.99 o -12 2 1 53.58 25.71 37.92 o -11 2 1 252.64 275.10 37.28 o -10 2 1 2919.25 2893.66 60.42 o -9 2 1 1990.59 1846.62 48.21 o -8 2 1 10186.67 10107.25 129.19 o -7 2 1 7444.75 7678.29 84.20 o -6 2 1 1296.33 1401.84 30.21 o -5 2 1 8231.18 7976.53 86.13 o -4 2 1 10711.75 10929.32 100.27 o -3 2 1 35569.77 34506.04 268.03 o -2 2 1 19540.86 21313.60 163.90 o -1 2 1 36115.95 38298.27 251.32 o 0 2 1 16.76 127.91 7.07 o 1 2 1 33135.00 35405.25 211.46 o 2 2 1 19953.01 21926.78 166.47 o 3 2 1 36843.77 34476.48 297.59 o 4 2 1 10617.46 10912.61 116.98 o 5 2 1 8442.37 8515.15 88.70 o 6 2 1 1498.95 1511.75 30.85 o 7 2 1 7224.93 7538.82 83.56 o 8 2 1 9929.94 10091.18 112.48 o 9 2 1 1975.14 1798.42 47.56 o 10 2 1 2939.68 2816.53 68.13 o 11 2 1 194.82 212.75 39.85 o 12 2 1 36.03 89.34 45.64 o 13 2 1 524.51 586.19 66.20 o 14 2 1 1353.80 1155.66 87.41 o 15 2 1 907.87 1155.66 114.41 o -15 3 1 510.70 590.04 97.06 o -14 3 1 437.21 437.71 90.63 o -13 3 1 1452.75 1665.37 98.34 o -12 3 1 823.85 809.87 59.13 o -11 3 1 810.27 933.27 44.35 o -10 3 1 1395.57 1505.96 49.49 o -9 3 1 1819.70 1791.99 47.56 o -8 3 1 2397.71 2103.08 44.35 o -7 3 1 1757.52 1691.72 32.78 o -6 3 1 6718.24 6924.99 80.34 o -5 3 1 19031.90 18011.79 150.40 o -4 3 1 19324.74 19864.84 158.12 o -3 3 1 59247.09 59205.00 429.36 o -2 3 1 15157.04 16045.62 142.05 o -1 3 1 55166.22 59244.21 429.36 o 0 3 1 53357.66 57040.22 344.51 o 1 3 1 54059.62 58195.24 386.94 o 2 3 1 15793.43 16392.70 143.98 o 3 3 1 58516.38 60342.03 433.21 o 4 3 1 19863.91 20296.12 182.54 o 5 3 1 18534.44 17435.24 169.69 o 6 3 1 6908.39 7032.33 80.99 o 7 3 1 1804.93 1632.59 32.14 o 8 3 1 2333.25 1979.67 35.99 o 9 3 1 1835.22 1937.25 42.42 o 10 3 1 1531.20 1658.94 52.06 o 11 3 1 819.60 962.84 44.99 o 12 3 1 733.36 847.14 55.92 o 13 3 1 1385.10 1881.33 104.13 o 14 3 1 457.24 637.61 89.34 o 15 3 1 429.49 322.66 89.34 o -15 4 1 732.26 828.51 110.55 o -14 4 1 183.55 217.89 89.99 o -13 4 1 587.07 570.76 64.92 o -12 4 1 31.36 25.71 57.20 o -11 4 1 2335.84 2423.17 86.77 o -10 4 1 1279.39 1266.86 51.42 o -9 4 1 584.29 674.89 33.42 o -8 4 1 6549.59 6210.90 88.70 o -7 4 1 9448.16 9332.73 108.62 o -6 4 1 10688.69 10318.07 113.77 o -5 4 1 17565.98 17562.51 148.48 o -4 4 1 21657.67 21690.25 165.19 o -3 4 1 6634.99 6325.30 63.63 o -2 4 1 6505.79 7086.32 67.49 o -1 4 1 114224.27 111017.73 854.86 o 0 4 1 15231.54 15342.45 118.91 o 1 4 1 113275.16 109367.80 742.38 o 2 4 1 6100.63 6832.43 52.71 o 3 4 1 6622.20 6414.65 64.28 o 4 4 1 21098.86 21103.42 186.40 o 5 4 1 17958.66 18227.75 151.69 o 6 4 1 11164.01 10712.72 116.34 o 7 4 1 10069.46 9425.93 109.27 o 8 4 1 6367.95 5813.03 73.27 o 9 4 1 561.59 617.68 32.14 o 10 4 1 1268.05 1284.21 46.28 o 11 4 1 2432.05 2494.51 80.34 o 12 4 1 39.65 -6.43 58.49 o 13 4 1 643.37 708.31 89.34 o 14 4 1 203.45 166.47 76.49 o 15 4 1 717.56 796.37 117.62 o -15 5 1 905.90 725.66 116.34 o -14 5 1 600.65 721.17 94.48 o -13 5 1 1942.61 1798.42 115.70 o -12 5 1 1685.15 1881.33 90.63 o -11 5 1 1131.36 1122.88 70.06 o -10 5 1 2474.88 2154.50 74.56 o -9 5 1 4262.05 4237.65 73.27 o -8 5 1 530.16 482.71 24.42 o -7 5 1 1843.47 2066.44 36.64 o -6 5 1 7561.07 6938.49 66.85 o -5 5 1 12457.33 11853.60 104.77 o -4 5 1 24491.11 24190.54 199.25 o -3 5 1 31296.32 30266.46 278.95 o -2 5 1 14430.73 14250.42 133.69 o -1 5 1 3397.58 3500.42 37.92 o 0 5 1 10960.28 12597.90 107.98 o 1 5 1 3842.99 3920.78 39.85 o 2 5 1 14505.58 14346.18 115.05 o 3 5 1 31898.51 30770.38 253.24 o 4 5 1 23102.94 23154.43 195.40 o 5 5 1 11771.33 11438.38 102.84 o 6 5 1 7562.73 6845.29 79.70 o 7 5 1 1975.11 2154.50 37.28 o 8 5 1 538.48 489.78 25.07 o 9 5 1 4183.51 4535.25 86.13 o 10 5 1 2352.14 2066.44 65.56 o 11 5 1 1074.38 1232.79 61.70 o 12 5 1 1698.76 1881.33 90.63 o 13 5 1 1937.63 1619.73 103.48 o 14 5 1 561.84 712.81 102.84 o 15 5 1 929.75 778.37 129.84 o -14 6 1 1007.14 725.66 107.98 o -13 6 1 315.72 275.10 77.13 o -12 6 1 209.74 217.89 56.56 o -11 6 1 2429.90 2399.39 102.20 o -10 6 1 5328.22 5667.13 133.05 o -9 6 1 1071.68 913.35 53.35 o -8 6 1 9727.88 9692.67 142.05 o -7 6 1 4622.45 4875.90 67.49 o -6 6 1 8319.07 7608.23 84.20 o -5 6 1 13179.33 13328.07 129.84 o -4 6 1 348.98 345.80 18.00 o -3 6 1 957.66 957.70 19.93 o -2 6 1 8473.63 8753.62 89.99 o -1 6 1 9547.76 9962.63 80.34 o 0 6 1 7972.11 8149.43 72.63 o 1 6 1 9723.36 9866.86 95.77 o 2 6 1 8999.46 9441.36 93.20 o 3 6 1 954.50 937.77 24.42 o 4 6 1 365.25 417.79 19.93 o 5 6 1 12824.17 12905.78 109.27 o 6 6 1 7783.81 7167.31 81.63 o 7 6 1 4532.80 4854.05 66.85 o 8 6 1 9988.61 10220.37 145.90 o 9 6 1 1069.27 1012.97 45.64 o 10 6 1 5524.85 5691.55 120.84 o 11 6 1 2335.54 2221.99 90.63 o 12 6 1 211.27 302.74 70.06 o 13 6 1 256.10 83.56 70.06 o 14 6 1 996.38 865.78 113.12 o -14 7 1 425.77 302.74 103.48 o -13 7 1 564.97 385.65 84.84 o -12 7 1 2300.00 2551.08 105.41 o -11 7 1 49.94 -6.43 58.49 o -10 7 1 3555.68 3378.30 111.84 o -9 7 1 3777.93 3840.43 109.27 o -8 7 1 798.54 769.37 39.85 o -7 7 1 5342.05 5068.08 91.27 o -6 7 1 14773.32 15184.33 158.12 o -5 7 1 1164.06 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