#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/55/2205519.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_2205519_Fobs loop_ _publ_author_name 'Narasegowda, Rajenahally S.' 'Yathirajan, Hemmige S.' 'Nagaraja, Padmarajaiah' 'Lynch, Daniel E.' _publ_section_title ; 4-(2-Chloroethyl)morpholinium chloride ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o849 _journal_page_last o850 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 63.530 _cell_angle_beta 85.004 _cell_angle_gamma 85.179 _cell_length_a 6.9876 _cell_length_b 8.1549 _cell_length_c 8.6495 _exptl_crystal_F_000 196.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file is6056Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title '4-(2-Chloroethyl)morpholinium chloride' _shelx_refln_list_code 4 _shelx_f_calc_maximum 108.33 _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' 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 11734.33 10598.25 127.55 o 3 0 0 47.86 55.64 1.34 o 4 0 0 975.96 1050.27 18.57 o 5 0 0 24.91 30.55 1.30 o 6 0 0 6.18 6.28 1.16 o 7 0 0 3.40 2.95 1.53 o 8 0 0 136.65 134.06 7.64 o -8 1 0 69.15 64.32 4.68 o -7 1 0 201.41 219.03 7.82 o -6 1 0 419.55 437.92 9.82 o -5 1 0 123.13 122.52 3.04 o -4 1 0 805.21 775.31 10.84 o -3 1 0 29.17 31.16 0.99 o -2 1 0 1067.29 1008.58 15.29 o -1 1 0 260.43 204.27 3.90 o 1 1 0 821.37 700.12 22.00 o 2 1 0 571.98 576.80 8.45 o 3 1 0 381.34 431.58 6.03 o 4 1 0 761.27 756.92 9.45 o 5 1 0 263.70 291.51 7.24 o 6 1 0 332.43 355.52 6.80 o 7 1 0 80.34 87.38 3.87 o 8 1 0 21.68 19.98 2.66 o -8 2 0 3.29 1.80 3.52 o -7 2 0 17.95 20.23 2.70 o -6 2 0 12.69 9.15 1.34 o -5 2 0 235.22 245.06 5.72 o -4 2 0 289.70 290.62 5.72 o -3 2 0 897.77 876.23 12.13 o -2 2 0 835.03 785.26 12.72 o -1 2 0 1837.31 1681.73 31.83 o 0 2 0 688.56 677.55 13.76 o 1 2 0 1093.62 1076.79 15.66 o 2 2 0 117.62 109.77 1.87 o 3 2 0 21.22 25.03 0.93 o 4 2 0 15.31 17.32 1.41 o 5 2 0 37.33 33.82 2.00 o 6 2 0 88.26 86.71 3.33 o 7 2 0 45.33 39.90 2.71 o 8 2 0 87.30 98.96 5.77 o -7 3 0 311.73 308.71 13.63 o -6 3 0 1.69 2.95 1.39 o -5 3 0 159.63 163.82 3.69 o -4 3 0 45.26 45.17 1.39 o -3 3 0 6.88 8.34 0.69 o -2 3 0 11.51 10.89 0.65 o -1 3 0 146.95 153.86 2.50 o 0 3 0 191.65 175.08 3.71 o 1 3 0 498.96 506.48 7.14 o 2 3 0 792.68 766.24 11.87 o 3 3 0 249.93 246.42 3.98 o 4 3 0 726.22 736.40 10.62 o 5 3 0 35.46 30.37 1.56 o 6 3 0 190.37 196.02 5.06 o 7 3 0 15.85 11.43 1.36 o 8 3 0 0.03 2.17 2.59 o -7 4 0 194.93 202.38 9.52 o -6 4 0 2.51 2.91 1.87 o -5 4 0 623.94 651.33 16.14 o -4 4 0 5.73 5.42 0.96 o -3 4 0 849.07 817.66 17.28 o -2 4 0 47.32 47.29 1.48 o -1 4 0 295.20 280.39 7.94 o 0 4 0 33.21 34.37 1.35 o 1 4 0 1.93 2.96 0.76 o 2 4 0 0.29 0.22 0.77 o 3 4 0 160.29 164.39 4.11 o 4 4 0 62.87 58.51 2.04 o 5 4 0 135.83 140.67 3.81 o 6 4 0 175.44 175.60 6.31 o 7 4 0 31.02 34.48 4.41 o -6 5 0 2.76 1.50 1.64 o -5 5 0 6.67 8.55 2.70 o -4 5 0 18.54 19.28 1.84 o -3 5 0 4.68 7.93 1.34 o -2 5 0 0.35 1.08 0.72 o -1 5 0 35.41 32.39 1.33 o 0 5 0 74.81 77.45 3.17 o 1 5 0 70.06 65.82 1.94 o 2 5 0 245.54 238.36 4.76 o 3 5 0 94.21 82.48 2.85 o 4 5 0 189.93 189.70 5.08 o 5 5 0 8.32 5.88 2.93 o 6 5 0 67.97 59.75 5.47 o 7 5 0 10.42 8.40 3.92 o -6 6 0 146.91 155.40 8.73 o -5 6 0 18.61 22.08 2.59 o -4 6 0 63.40 54.28 5.77 o -3 6 0 0.20 0.76 1.07 o -2 6 0 29.61 31.98 1.59 o -1 6 0 72.26 69.78 2.38 o 0 6 0 516.70 550.24 10.56 o 1 6 0 217.04 223.72 5.69 o 2 6 0 528.85 563.07 15.32 o 3 6 0 209.31 224.36 6.19 o 4 6 0 122.59 118.47 5.19 o 5 6 0 153.23 149.98 7.26 o 6 6 0 2.77 0.95 4.43 o -5 7 0 24.48 18.70 6.10 o -4 7 0 191.89 198.37 12.75 o -3 7 0 235.76 252.23 9.85 o -2 7 0 296.83 309.94 12.73 o -1 7 0 448.02 449.08 15.39 o 0 7 0 220.64 216.85 6.58 o 1 7 0 261.06 261.64 10.07 o 2 7 0 43.26 44.54 3.17 o 3 7 0 31.43 32.36 2.72 o 4 7 0 0.00 -2.84 1.89 o 5 7 0 16.91 16.82 3.24 o -3 8 0 10.12 8.99 2.24 o -2 8 0 11.93 12.17 2.45 o -1 8 0 0.16 -2.11 2.27 o 0 8 0 26.27 31.53 2.43 o 1 8 0 28.12 24.07 2.54 o 2 8 0 11.16 8.94 8.38 o 3 8 0 91.17 86.35 6.42 o 4 8 0 0.01 -0.60 3.36 o -3 -8 1 139.29 133.19 11.50 o -2 -8 1 133.15 143.44 10.56 o -1 -8 1 190.87 192.64 11.39 o 0 -8 1 104.76 106.01 5.65 o 1 -8 1 63.96 62.09 3.88 o 2 -8 1 8.08 5.78 2.10 o -5 -7 1 40.39 42.32 11.90 o -4 -7 1 2.77 1.82 2.89 o -3 -7 1 16.51 12.92 3.45 o -2 -7 1 14.53 13.30 5.24 o -1 -7 1 7.20 3.55 2.75 o 0 -7 1 54.18 47.17 3.21 o 1 -7 1 94.00 83.02 5.47 o 2 -7 1 36.85 39.25 2.86 o 3 -7 1 146.40 161.56 7.81 o 4 -7 1 9.04 3.93 5.04 o -6 -6 1 116.18 112.49 9.58 o -5 -6 1 14.95 20.17 3.69 o -4 -6 1 377.53 374.42 14.92 o -3 -6 1 33.05 26.53 2.52 o -2 -6 1 376.07 393.32 12.16 o -1 -6 1 86.74 84.84 2.98 o 0 -6 1 68.92 71.35 3.68 o 1 -6 1 70.95 63.32 2.57 o 2 -6 1 18.28 17.44 1.37 o 3 -6 1 27.20 26.64 1.64 o 4 -6 1 124.46 121.61 8.48 o 5 -6 1 25.22 24.51 2.91 o -6 -5 1 56.02 58.03 4.57 o -5 -5 1 0.32 -0.55 1.75 o -4 -5 1 3.57 2.49 1.28 o -3 -5 1 7.29 10.14 1.41 o -2 -5 1 375.00 384.55 8.59 o -1 -5 1 110.43 111.48 3.34 o 0 -5 1 1202.51 1253.75 25.39 o 1 -5 1 253.16 252.23 5.95 o 2 -5 1 1029.11 1034.50 22.50 o 3 -5 1 264.55 262.01 6.83 o 4 -5 1 319.29 307.34 11.93 o 5 -5 1 126.06 120.90 7.70 o 6 -5 1 2.35 3.76 1.87 o -7 -4 1 70.77 71.47 4.54 o -6 -4 1 269.25 275.90 11.64 o -5 -4 1 40.26 39.89 2.38 o -4 -4 1 466.61 480.88 10.85 o -3 -4 1 4.14 2.69 0.97 o -2 -4 1 283.71 298.91 5.91 o -1 -4 1 27.13 25.92 2.15 o 0 -4 1 0.38 0.76 1.02 o 1 -4 1 12.36 11.02 1.01 o 2 -4 1 201.59 206.51 3.92 o 3 -4 1 4.85 2.57 1.43 o 4 -4 1 263.72 276.32 7.37 o 5 -4 1 57.50 56.91 2.61 o 6 -4 1 151.45 152.63 6.20 o 7 -4 1 80.12 77.19 10.33 o -7 -3 1 69.40 74.83 4.41 o -6 -3 1 8.64 6.54 2.05 o -5 -3 1 115.71 114.39 3.91 o -4 -3 1 46.98 45.24 2.16 o -3 -3 1 143.77 137.02 3.15 o -2 -3 1 641.90 630.06 8.42 o -1 -3 1 79.64 80.79 2.02 o 0 -3 1 1986.86 1973.24 28.13 o 1 -3 1 32.12 31.22 1.35 o 2 -3 1 1789.89 1799.67 28.25 o 3 -3 1 18.76 23.03 1.38 o 4 -3 1 393.73 404.88 8.37 o 5 -3 1 3.43 1.86 0.95 o 6 -3 1 19.19 23.02 1.97 o 7 -3 1 3.58 0.96 1.61 o -8 -2 1 19.92 20.76 3.79 o -7 -2 1 617.01 621.01 17.85 o -6 -2 1 0.15 -0.09 0.79 o -5 -2 1 428.31 425.79 9.47 o -4 -2 1 65.98 75.34 2.16 o -3 -2 1 49.12 43.16 1.60 o -2 -2 1 140.85 156.77 2.72 o -1 -2 1 102.53 106.43 3.03 o 0 -2 1 344.66 361.83 5.76 o 1 -2 1 93.21 96.85 2.28 o 2 -2 1 36.47 25.79 1.31 o 3 -2 1 1.07 1.63 0.60 o 4 -2 1 430.76 410.41 6.99 o 5 -2 1 101.90 102.13 3.25 o 6 -2 1 396.36 404.42 8.52 o 7 -2 1 167.13 175.59 7.61 o 8 -2 1 116.52 113.94 8.31 o -8 -1 1 14.93 19.78 3.25 o -7 -1 1 47.10 43.97 2.84 o -6 -1 1 3.36 0.82 1.32 o -5 -1 1 421.84 424.99 6.48 o -4 -1 1 329.78 346.54 4.97 o -3 -1 1 1357.46 1288.55 19.00 o -2 -1 1 1719.81 1664.73 25.23 o -1 -1 1 1442.48 1382.36 21.67 o 0 -1 1 3133.62 2923.85 41.59 o 1 -1 1 182.40 189.76 4.11 o 2 -1 1 565.10 543.47 12.79 o 3 -1 1 5.11 5.67 0.64 o 4 -1 1 0.30 -0.52 0.60 o 5 -1 1 50.91 50.46 1.93 o 6 -1 1 109.35 108.08 3.77 o 7 -1 1 14.90 11.64 4.22 o 8 -1 1 143.28 147.41 6.91 o -8 0 1 6.45 2.92 3.09 o -7 0 1 144.66 143.12 5.99 o -6 0 1 32.87 33.59 2.06 o -5 0 1 89.90 103.19 2.62 o -4 0 1 209.51 224.42 3.68 o -3 0 1 44.39 60.00 1.22 o -2 0 1 279.26 303.64 4.81 o -1 0 1 679.06 551.91 20.31 o 1 0 1 1045.57 885.96 16.82 o 2 0 1 914.09 911.03 9.78 o 3 0 1 17.83 28.81 0.74 o 4 0 1 1000.53 993.82 12.97 o 5 0 1 0.09 1.01 0.69 o 6 0 1 356.06 385.01 7.63 o 7 0 1 0.67 -0.13 1.54 o 8 0 1 11.21 11.03 2.39 o -8 1 1 27.72 31.98 3.58 o -7 1 1 36.43 33.07 2.42 o -6 1 1 101.78 107.36 3.19 o -5 1 1 324.42 330.65 5.53 o -4 1 1 138.26 137.76 2.83 o -3 1 1 670.87 629.93 7.45 o -2 1 1 91.22 91.58 1.74 o -1 1 1 68.52 77.66 1.70 o 1 1 1 129.44 118.07 5.84 o 2 1 1 265.74 277.25 4.24 o 3 1 1 531.22 527.45 6.48 o 4 1 1 30.81 42.12 2.18 o 5 1 1 416.47 416.64 7.86 o 6 1 1 58.98 50.06 2.17 o 7 1 1 184.81 170.40 5.97 o 8 1 1 237.73 243.08 9.59 o -8 2 1 32.65 31.44 3.86 o -7 2 1 111.19 109.74 5.57 o -6 2 1 0.36 -0.10 1.38 o -5 2 1 5.18 2.36 1.13 o -4 2 1 56.42 56.66 2.53 o -3 2 1 269.97 274.07 5.13 o -2 2 1 56.00 64.59 1.22 o -1 2 1 3568.40 3232.19 42.60 o 0 2 1 57.02 59.26 1.11 o 1 2 1 4494.55 4170.83 61.07 o 2 2 1 446.61 476.21 6.02 o 3 2 1 1521.85 1460.84 17.66 o 4 2 1 219.15 212.00 3.61 o 5 2 1 140.93 146.44 3.23 o 6 2 1 71.61 69.95 2.25 o 7 2 1 20.68 16.76 1.89 o 8 2 1 0.14 -1.44 2.60 o -7 3 1 272.08 296.89 12.72 o -6 3 1 96.35 92.97 3.27 o -5 3 1 533.62 525.46 11.39 o -4 3 1 156.19 151.24 4.11 o -3 3 1 321.51 312.25 5.17 o -2 3 1 17.41 20.43 0.86 o -1 3 1 12.87 15.25 0.55 o 0 3 1 77.82 75.44 2.10 o 1 3 1 1204.89 1225.17 26.36 o 2 3 1 399.09 381.74 7.56 o 3 3 1 1091.46 1080.85 17.09 o 4 3 1 96.46 97.49 2.31 o 5 3 1 512.54 550.05 10.90 o 6 3 1 4.78 4.61 1.21 o 7 3 1 154.28 160.43 5.03 o 8 3 1 3.27 6.27 3.22 o -7 4 1 130.92 134.45 11.96 o -6 4 1 0.90 1.46 1.70 o -5 4 1 9.75 10.21 1.59 o -4 4 1 81.35 85.91 2.14 o -3 4 1 160.48 154.80 3.09 o -2 4 1 389.11 375.12 4.78 o -1 4 1 844.44 841.88 11.13 o 0 4 1 1410.91 1410.30 17.85 o 1 4 1 914.39 926.29 16.40 o 2 4 1 1083.11 1140.78 14.96 o 3 4 1 107.54 102.97 2.30 o 4 4 1 214.48 226.20 4.25 o 5 4 1 40.61 37.25 1.87 o 6 4 1 10.56 12.69 1.69 o 7 4 1 200.67 187.79 9.22 o 8 4 1 0.12 2.54 4.92 o -7 5 1 4.14 4.23 3.05 o -6 5 1 177.66 180.72 8.13 o -5 5 1 1.64 1.62 1.16 o -4 5 1 39.79 39.77 2.56 o -3 5 1 3.92 3.44 1.09 o -2 5 1 102.02 100.22 2.50 o -1 5 1 15.76 17.21 1.06 o 0 5 1 716.96 746.70 11.77 o 1 5 1 248.32 260.07 4.93 o 2 5 1 719.91 769.09 12.01 o 3 5 1 422.06 437.38 11.02 o 4 5 1 246.38 248.46 6.48 o 5 5 1 366.72 386.38 10.90 o 6 5 1 18.07 16.81 2.30 o 7 5 1 125.95 131.51 11.17 o -6 6 1 165.45 164.20 9.08 o -5 6 1 1.63 -0.93 1.53 o -4 6 1 645.28 676.94 18.81 o -3 6 1 26.24 24.77 1.91 o -2 6 1 1025.14 1055.76 25.19 o -1 6 1 1.17 0.84 0.68 o 0 6 1 760.96 771.20 14.86 o 1 6 1 107.65 116.15 3.03 o 2 6 1 81.11 73.82 2.47 o 3 6 1 238.45 242.17 6.35 o 4 6 1 40.54 38.45 2.42 o 5 6 1 269.71 270.66 11.69 o 6 6 1 96.30 99.27 9.51 o 7 6 1 128.45 113.94 13.42 o -5 7 1 2.92 -0.66 2.49 o -4 7 1 2.30 1.98 2.13 o -3 7 1 4.33 3.40 1.71 o -2 7 1 16.85 14.02 1.67 o -1 7 1 40.61 38.41 2.08 o 0 7 1 122.85 132.89 3.64 o 1 7 1 110.58 100.79 3.66 o 2 7 1 241.06 242.80 8.73 o 3 7 1 114.16 103.72 5.14 o 4 7 1 154.10 158.87 8.65 o 5 7 1 58.19 50.85 4.46 o 6 7 1 20.61 22.56 5.80 o -4 8 1 64.07 56.36 6.03 o -3 8 1 53.14 47.30 4.49 o -2 8 1 62.70 59.21 3.92 o -1 8 1 2.32 2.24 2.64 o 0 8 1 1.98 0.31 1.39 o 1 8 1 8.05 8.18 1.79 o 2 8 1 53.84 51.95 3.06 o 3 8 1 8.98 10.80 3.15 o 4 8 1 157.14 168.98 12.00 o -1 9 1 35.10 22.97 4.41 o 0 9 1 169.96 165.03 10.22 o 1 9 1 3.09 4.72 1.97 o 2 9 1 143.68 141.99 7.82 o -4 -7 2 129.04 108.75 16.92 o -3 -7 2 25.15 23.90 3.73 o -2 -7 2 183.28 198.64 11.39 o -1 -7 2 0.12 -2.33 2.74 o 0 -7 2 118.82 109.32 12.64 o 1 -7 2 6.54 4.64 2.02 o 2 -7 2 9.07 7.34 2.28 o 3 -7 2 0.14 5.88 2.96 o -5 -6 2 37.07 41.95 4.32 o -4 -6 2 21.85 21.67 3.39 o -3 -6 2 83.55 89.98 6.20 o -2 -6 2 301.70 299.00 9.53 o -1 -6 2 72.67 70.05 3.72 o 0 -6 2 645.40 679.63 16.08 o 1 -6 2 16.12 16.14 1.55 o 2 -6 2 468.91 485.47 18.50 o 3 -6 2 0.14 0.87 0.94 o 4 -6 2 89.57 86.88 4.91 o 5 -6 2 4.70 3.33 2.93 o -6 -5 2 25.51 21.20 3.90 o -5 -5 2 226.10 233.84 9.65 o -4 -5 2 27.84 29.09 3.30 o -3 -5 2 68.64 65.20 2.80 o -2 -5 2 3.50 6.88 1.28 o -1 -5 2 0.01 -0.11 1.09 o 0 -5 2 24.78 21.17 1.60 o 1 -5 2 17.38 17.40 1.51 o 2 -5 2 116.92 113.43 3.42 o 3 -5 2 6.60 9.34 0.96 o 4 -5 2 187.80 190.67 8.20 o 5 -5 2 0.14 -0.95 1.58 o 6 -5 2 111.09 118.33 9.85 o -7 -4 2 0.21 0.79 3.05 o -6 -4 2 0.01 1.95 2.57 o -5 -4 2 136.76 137.08 6.48 o -4 -4 2 31.45 26.39 1.77 o -3 -4 2 588.96 612.95 10.65 o -2 -4 2 139.37 148.44 3.16 o -1 -4 2 882.34 896.03 18.51 o 0 -4 2 129.96 143.08 3.49 o 1 -4 2 499.93 529.62 10.43 o 2 -4 2 53.64 50.36 1.57 o 3 -4 2 43.94 43.97 1.71 o 4 -4 2 0.19 1.71 1.48 o 5 -4 2 15.00 16.23 3.25 o 6 -4 2 42.62 43.13 4.09 o -7 -3 2 294.15 311.87 12.41 o -6 -3 2 58.67 61.11 6.34 o -5 -3 2 117.05 116.43 3.62 o -4 -3 2 0.40 0.30 1.16 o -3 -3 2 7.08 3.85 0.99 o -2 -3 2 15.70 15.97 0.95 o -1 -3 2 260.32 250.82 3.77 o 0 -3 2 9.94 15.84 1.08 o 1 -3 2 234.23 199.07 3.84 o 2 -3 2 122.91 116.85 2.17 o 3 -3 2 83.04 72.51 2.46 o 4 -3 2 368.23 365.84 8.13 o 5 -3 2 0.17 -0.29 0.81 o 6 -3 2 280.12 268.27 9.90 o 7 -3 2 62.53 67.36 6.26 o -7 -2 2 198.91 204.04 8.69 o -6 -2 2 0.25 0.55 0.87 o -5 -2 2 813.86 854.16 20.59 o -4 -2 2 23.78 25.25 1.39 o -3 -2 2 1225.29 1204.99 20.38 o -2 -2 2 56.57 60.74 1.57 o -1 -2 2 125.14 117.59 2.14 o 0 -2 2 27.43 34.89 1.28 o 1 -2 2 1102.37 1209.27 22.56 o 2 -2 2 15.36 14.94 0.88 o 3 -2 2 1336.05 1329.80 26.24 o 4 -2 2 44.96 44.87 1.70 o 5 -2 2 852.42 903.37 19.10 o 6 -2 2 20.79 19.35 1.32 o 7 -2 2 216.85 221.17 11.16 o -8 -1 2 5.33 8.77 3.42 o -7 -1 2 77.49 66.87 3.88 o -6 -1 2 2.25 2.64 1.31 o -5 -1 2 8.08 6.94 0.87 o -4 -1 2 62.85 67.44 1.95 o -3 -1 2 127.53 128.35 2.80 o -2 -1 2 203.49 200.46 3.27 o -1 -1 2 1544.55 1516.04 24.97 o 0 -1 2 790.72 765.55 10.34 o 1 -1 2 2720.48 2591.30 32.11 o 2 -1 2 491.96 507.01 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