#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:35:19 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181073 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/53/2215373.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_2215373_Fobs loop_ _publ_author_name 'Herler, Sebastian' 'Mayer, Peter' 'Schulz, Axel' 'Villinger, Alexander' _publ_section_title ; N-Methyl-2-pyrrolidone hydrochloride ; _journal_coeditor_code BT2495 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3991 _journal_volume 63 _journal_year 2007 _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 6.1391 _cell_length_b 8.9537 _cell_length_c 12.5976 _exptl_crystal_F_000 288.00 _reflns_d_resolution_high 0.8492 _cod_data_source_file bt2495Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' in505 in P212121 (19) sir97' _shelx_refln_list_code 4 _shelx_f_calc_maximum 86.98 _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 6308.55 6016.03 171.49 o 4 0 0 711.34 674.99 19.07 o 6 0 0 1034.55 1047.19 42.39 o 1 1 0 2115.63 2194.71 155.12 o 2 1 0 5.59 5.43 0.66 o 3 1 0 3.97 3.87 0.77 o 4 1 0 42.76 48.65 1.48 o 5 1 0 315.03 321.72 7.26 o 6 1 0 60.34 61.82 2.78 o 7 1 0 0.38 1.39 1.68 o 1 2 0 68.77 79.23 2.84 o 2 2 0 996.23 968.86 19.93 o 3 2 0 122.16 131.96 3.00 o 4 2 0 136.89 122.56 3.87 o 5 2 0 0.77 1.76 0.84 o 6 2 0 77.96 71.64 2.98 o 7 2 0 14.73 9.57 1.89 o 1 3 0 8.52 7.31 1.10 o 2 3 0 311.55 355.23 7.63 o 3 3 0 21.43 18.06 1.56 o 4 3 0 273.82 292.99 5.96 o 5 3 0 12.02 13.76 1.05 o 6 3 0 54.33 63.37 2.46 o 0 4 0 1945.90 1736.91 66.38 o 1 4 0 105.86 85.45 2.09 o 2 4 0 343.74 351.27 6.95 o 3 4 0 25.68 30.70 1.24 o 4 4 0 178.25 193.47 4.36 o 5 4 0 23.70 28.80 1.82 o 6 4 0 108.05 99.53 4.16 o 1 5 0 115.99 138.21 3.98 o 2 5 0 54.12 53.65 1.45 o 3 5 0 34.45 29.76 1.33 o 4 5 0 90.64 98.58 3.22 o 5 5 0 114.30 97.77 3.94 o 6 5 0 69.66 73.33 4.32 o 0 6 0 24.80 26.09 2.63 o 1 6 0 887.90 817.40 31.32 o 2 6 0 207.23 198.86 6.44 o 3 6 0 442.40 452.05 13.25 o 4 6 0 110.82 116.60 3.71 o 5 6 0 98.27 93.60 4.23 o 1 7 0 4.24 2.52 1.03 o 2 7 0 17.57 16.38 0.59 o 3 7 0 2.68 3.81 0.55 o 4 7 0 59.22 61.29 2.55 o 5 7 0 0.14 -0.16 1.38 o 0 8 0 31.43 43.08 4.38 o 1 8 0 565.50 557.94 22.58 o 2 8 0 28.82 27.70 1.07 o 3 8 0 12.15 9.79 1.35 o 4 8 0 2.39 3.18 0.85 o 1 9 0 1.16 2.79 1.54 o 2 9 0 23.88 17.65 1.12 o 3 9 0 0.14 3.09 3.13 o 0 10 0 100.46 94.73 8.06 o 1 10 0 276.91 277.06 26.03 o 2 10 0 71.58 67.52 7.36 o 1 0 1 1011.00 1208.12 61.73 o 2 0 1 161.43 159.48 3.24 o 3 0 1 925.51 956.13 19.79 o 4 0 1 0.48 1.16 0.84 o 5 0 1 139.29 157.01 4.05 o 6 0 1 12.04 14.23 1.51 o 7 0 1 26.17 16.70 2.20 o -7 1 1 6.12 1.22 1.66 o -6 1 1 60.94 64.74 2.40 o -5 1 1 75.75 78.04 2.47 o -4 1 1 118.75 127.59 3.59 o -3 1 1 573.01 598.15 12.40 o -2 1 1 75.42 78.28 2.02 o -1 1 1 676.70 719.08 24.56 o 1 1 1 645.51 666.46 32.92 o 2 1 1 72.47 75.18 1.95 o 3 1 1 573.78 609.25 12.36 o 4 1 1 116.69 120.71 2.77 o 5 1 1 80.42 83.98 2.47 o 6 1 1 58.33 65.85 2.68 o 7 1 1 5.51 4.97 1.74 o -7 2 1 9.20 9.51 2.08 o -6 2 1 108.26 112.30 3.84 o -5 2 1 114.38 120.01 3.34 o -4 2 1 75.87 74.57 2.54 o -3 2 1 9.85 10.29 0.93 o -2 2 1 539.63 539.89 14.20 o -1 2 1 428.08 420.22 10.04 o 0 2 1 1608.49 1472.05 69.88 o 1 2 1 419.74 413.08 17.74 o 2 2 1 544.18 540.37 12.26 o 3 2 1 10.71 9.67 0.78 o 4 2 1 73.90 72.68 1.84 o 5 2 1 118.24 122.37 4.17 o 6 2 1 107.87 112.41 3.82 o 7 2 1 8.78 6.68 2.09 o -6 3 1 75.87 69.45 3.08 o -5 3 1 30.99 29.39 1.55 o -4 3 1 329.91 352.50 6.61 o -3 3 1 403.38 405.65 7.63 o -2 3 1 1240.87 1286.55 26.87 o -1 3 1 1000.14 929.73 32.96 o 0 3 1 3347.02 3077.43 143.21 o 1 3 1 1017.04 998.34 36.02 o 2 3 1 1245.75 1283.77 29.60 o 3 3 1 400.23 411.70 7.66 o 4 3 1 330.31 344.29 8.15 o 5 3 1 28.44 25.56 1.87 o 6 3 1 78.10 71.76 3.25 o -6 4 1 5.17 5.34 0.99 o -5 4 1 168.64 158.40 4.58 o -4 4 1 319.66 321.39 7.56 o -3 4 1 396.48 413.67 8.40 o -2 4 1 770.89 782.08 15.44 o -1 4 1 637.12 629.91 28.50 o 0 4 1 128.46 117.61 3.23 o 1 4 1 646.76 646.52 16.67 o 2 4 1 766.29 791.35 18.88 o 3 4 1 400.62 421.20 8.93 o 4 4 1 315.69 318.21 8.16 o 5 4 1 167.45 170.45 4.59 o 6 4 1 5.81 7.41 1.26 o -6 5 1 20.31 15.37 1.77 o -5 5 1 3.46 3.80 1.51 o -4 5 1 8.53 9.32 1.06 o -3 5 1 159.62 164.33 4.17 o -2 5 1 101.23 98.48 2.86 o -1 5 1 30.63 33.40 1.82 o 0 5 1 342.22 325.00 16.80 o 1 5 1 33.35 34.80 1.08 o 2 5 1 101.99 97.86 3.38 o 3 5 1 160.04 165.14 4.28 o 4 5 1 7.75 10.03 1.36 o 5 5 1 3.19 6.34 1.61 o 6 5 1 20.31 14.10 1.84 o -5 6 1 25.97 22.41 1.82 o -4 6 1 222.25 224.14 6.33 o -3 6 1 22.78 22.07 1.21 o -2 6 1 370.50 359.96 6.65 o -1 6 1 123.51 132.81 6.49 o 0 6 1 693.89 721.07 20.18 o 1 6 1 123.96 127.21 13.48 o 2 6 1 381.35 385.97 12.22 o 3 6 1 21.21 20.93 1.66 o 4 6 1 217.40 228.53 6.53 o 5 6 1 26.60 25.80 1.80 o -5 7 1 21.45 16.77 2.18 o -4 7 1 155.07 160.67 6.20 o -3 7 1 249.10 252.36 9.63 o -2 7 1 483.50 496.74 14.66 o -1 7 1 3.01 4.82 0.78 o 0 7 1 246.43 252.48 12.69 o 1 7 1 2.82 4.57 1.44 o 2 7 1 493.68 488.41 24.09 o 3 7 1 244.79 230.72 6.71 o 4 7 1 151.29 153.20 7.13 o 5 7 1 21.01 21.60 2.50 o -4 8 1 57.04 57.21 2.64 o -3 8 1 39.32 41.66 4.62 o -2 8 1 82.52 83.78 2.31 o -1 8 1 35.22 34.27 2.55 o 0 8 1 100.33 102.91 6.80 o 1 8 1 36.65 35.09 1.64 o 2 8 1 86.44 84.25 2.99 o 3 8 1 39.12 41.62 2.32 o 4 8 1 54.40 54.16 2.54 o -3 9 1 22.89 19.43 3.53 o -2 9 1 31.03 28.29 1.72 o -1 9 1 53.05 52.42 2.52 o 0 9 1 1.82 2.12 1.66 o 1 9 1 53.56 51.66 4.59 o 2 9 1 31.28 31.49 1.77 o 3 9 1 22.85 15.91 3.44 o -2 10 1 29.11 28.72 6.30 o -1 10 1 53.28 46.97 4.83 o 0 10 1 109.18 127.26 8.10 o 1 10 1 54.27 48.52 5.06 o 2 10 1 29.15 23.66 3.06 o 0 0 2 74.80 61.81 4.03 o 1 0 2 4689.64 4013.44 155.33 o 2 0 2 264.21 285.01 6.05 o 3 0 2 238.43 234.05 4.44 o 4 0 2 14.43 19.68 1.56 o 5 0 2 75.44 70.06 4.67 o 6 0 2 1.59 2.50 1.06 o 7 0 2 104.79 107.87 5.33 o -7 1 2 6.24 4.79 1.83 o -6 1 2 0.90 0.95 1.20 o -5 1 2 2.76 1.97 1.37 o -4 1 2 784.03 841.29 17.88 o -3 1 2 10.84 10.13 1.48 o -2 1 2 1776.41 1686.92 49.36 o -1 1 2 36.34 35.16 1.03 o 0 1 2 564.06 496.53 14.74 o 1 1 2 34.95 33.80 1.75 o 2 1 2 1790.22 1701.03 60.58 o 3 1 2 10.57 8.34 0.93 o 4 1 2 776.25 821.53 20.99 o 5 1 2 2.81 3.60 1.10 o 6 1 2 0.58 -1.03 1.03 o 7 1 2 5.97 5.60 1.75 o -7 2 2 40.94 43.74 3.50 o -6 2 2 1.78 2.38 1.22 o -5 2 2 46.06 50.87 2.24 o -4 2 2 82.36 80.34 2.28 o -3 2 2 175.34 167.69 3.61 o -2 2 2 1019.75 1028.54 29.97 o -1 2 2 227.18 213.47 7.76 o 0 2 2 3.97 6.75 0.52 o 1 2 2 228.43 212.05 6.33 o 2 2 2 1018.07 1084.44 31.08 o 3 2 2 174.72 173.11 3.58 o 4 2 2 85.37 79.72 2.56 o 5 2 2 46.52 48.91 2.86 o 6 2 2 2.02 1.51 1.09 o 7 2 2 41.17 41.04 3.37 o -6 3 2 73.49 67.58 3.01 o -5 3 2 200.46 201.25 5.79 o -4 3 2 310.50 311.15 7.39 o -3 3 2 2170.93 2202.74 38.84 o -2 3 2 985.66 953.93 15.67 o -1 3 2 1648.97 1558.36 35.52 o 0 3 2 1364.05 1270.61 53.86 o 1 3 2 1640.43 1586.26 45.24 o 2 3 2 977.28 971.28 25.83 o 3 3 2 2175.64 2214.01 59.61 o 4 3 2 314.24 320.57 8.37 o 5 3 2 201.83 208.74 6.88 o 6 3 2 73.67 71.43 2.87 o -6 4 2 21.05 22.36 1.44 o -5 4 2 17.30 14.14 0.99 o -4 4 2 8.99 9.61 0.61 o -3 4 2 3.28 4.61 0.85 o -2 4 2 213.17 215.07 4.25 o -1 4 2 247.11 248.54 9.38 o 0 4 2 11.23 15.65 0.74 o 1 4 2 247.88 241.13 7.53 o 2 4 2 210.04 213.18 7.02 o 3 4 2 3.04 4.08 1.49 o 4 4 2 7.72 7.41 0.98 o 5 4 2 16.24 14.28 1.53 o 6 4 2 20.31 21.33 1.53 o -6 5 2 2.13 2.13 1.54 o -5 5 2 83.08 85.88 3.41 o -4 5 2 132.84 132.11 3.54 o -3 5 2 264.69 266.38 6.22 o -2 5 2 321.08 336.87 7.38 o -1 5 2 521.83 461.64 23.71 o 0 5 2 1.95 0.89 0.24 o 1 5 2 523.96 483.07 17.01 o 2 5 2 320.86 338.36 13.68 o 3 5 2 267.03 266.20 9.47 o 4 5 2 131.75 134.18 5.10 o 5 5 2 83.66 85.54 3.56 o 6 5 2 2.62 3.22 2.15 o -5 6 2 21.75 17.07 1.74 o -4 6 2 52.05 51.64 1.99 o -3 6 2 11.25 11.02 0.96 o -2 6 2 94.87 96.67 2.46 o -1 6 2 55.87 60.83 2.29 o 0 6 2 1.81 1.22 0.83 o 1 6 2 57.44 63.74 2.66 o 2 6 2 97.36 93.94 3.34 o 3 6 2 11.44 12.12 1.08 o 4 6 2 54.21 58.64 3.25 o 5 6 2 21.31 17.92 2.74 o -5 7 2 97.88 94.38 4.81 o -4 7 2 43.47 42.28 1.90 o -3 7 2 555.57 580.17 17.91 o -2 7 2 73.00 70.47 1.87 o -1 7 2 415.55 395.09 14.42 o 0 7 2 34.97 34.26 1.71 o 1 7 2 406.95 386.68 15.43 o 2 7 2 72.66 73.97 3.46 o 3 7 2 555.06 567.73 22.09 o 4 7 2 43.06 42.94 2.98 o 5 7 2 99.80 103.41 4.96 o -4 8 2 0.81 0.74 0.81 o -3 8 2 23.95 27.35 1.89 o -2 8 2 164.10 161.80 4.68 o -1 8 2 24.52 21.72 1.65 o 0 8 2 21.92 22.54 1.08 o 1 8 2 24.57 27.65 2.31 o 2 8 2 164.51 157.10 6.37 o 3 8 2 23.84 24.28 1.55 o 4 8 2 1.13 1.79 1.00 o -3 9 2 119.53 119.29 9.96 o -2 9 2 50.50 51.02 2.39 o -1 9 2 20.68 26.40 1.49 o 0 9 2 72.29 68.72 5.62 o 1 9 2 21.10 21.42 2.39 o 2 9 2 50.27 48.86 2.94 o 3 9 2 119.30 123.11 8.16 o -2 10 2 0.31 -1.75 1.75 o -1 10 2 11.81 13.04 2.36 o 0 10 2 0.04 0.18 1.72 o 1 10 2 11.36 12.24 2.45 o 2 10 2 0.36 2.44 1.11 o 1 0 3 7545.55 6551.05 382.65 o 2 0 3 124.23 138.65 5.48 o 3 0 3 430.22 387.45 7.29 o 4 0 3 78.90 74.50 2.60 o 5 0 3 498.37 505.38 13.91 o 6 0 3 10.34 8.13 1.36 o 7 0 3 99.59 93.09 4.96 o -7 1 3 70.23 71.65 4.79 o -6 1 3 14.00 14.68 2.03 o -5 1 3 321.77 325.39 9.59 o -4 1 3 174.14 169.07 3.90 o -3 1 3 972.60 930.33 20.56 o -2 1 3 179.48 176.98 5.94 o -1 1 3 5759.91 5086.52 297.15 o 0 1 3 561.82 540.12 15.70 o 1 1 3 5765.35 5345.85 316.34 o 2 1 3 173.71 171.23 6.99 o 3 1 3 971.37 942.17 18.04 o 4 1 3 175.66 169.64 5.59 o 5 1 3 317.19 323.97 9.79 o 6 1 3 15.14 14.49 2.62 o 7 1 3 69.81 60.90 4.18 o -6 2 3 41.16 43.28 2.32 o -5 2 3 44.11 42.53 2.36 o -4 2 3 3.51 3.70 1.36 o -3 2 3 35.02 38.47 1.75 o -2 2 3 55.61 62.05 2.54 o -1 2 3 141.28 139.17 7.39 o 0 2 3 114.77 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1.83 o 0 5 3 535.14 496.72 15.36 o 1 5 3 70.14 68.69 1.70 o 2 5 3 219.82 207.40 8.90 o 3 5 3 49.73 49.63 1.94 o 4 5 3 91.10 84.11 3.04 o 5 5 3 10.76 11.11 1.49 o 6 5 3 35.83 36.85 3.03 o -5 6 3 32.41 34.08 2.00 o -4 6 3 125.42 133.82 4.25 o -3 6 3 226.81 229.19 5.72 o -2 6 3 293.40 295.28 9.30 o -1 6 3 13.56 10.51 0.96 o 0 6 3 249.39 230.75 5.05 o 1 6 3 14.35 14.60 1.15 o 2 6 3 287.26 280.93 7.23 o 3 6 3 232.49 223.71 7.61 o 4 6 3 126.11 129.79 6.48 o 5 6 3 33.62 35.46 2.28 o -5 7 3 32.60 35.23 2.82 o -4 7 3 102.89 105.38 4.48 o -3 7 3 8.29 8.84 1.53 o -2 7 3 336.42 354.65 11.69 o -1 7 3 175.49 166.18 7.18 o 0 7 3 336.00 313.55 22.41 o 1 7 3 174.57 170.98 6.19 o 2 7 3 328.32 340.55 11.94 o 3 7 3 8.70 7.92 1.15 o 4 7 3 106.07 108.36 4.55 o 5 7 3 31.50 33.00 3.10 o -4 8 3 10.41 8.91 1.22 o -3 8 3 25.88 28.28 1.59 o -2 8 3 21.56 19.92 1.33 o -1 8 3 1.98 1.88 0.62 o 0 8 3 185.44 197.95 6.37 o 1 8 3 1.96 1.51 0.39 o 2 8 3 19.09 17.54 1.05 o 3 8 3 26.79 27.03 1.64 o 4 8 3 11.52 13.48 1.21 o 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47.83 o 1 2 4 1569.96 1582.25 69.17 o 2 2 4 235.94 214.25 9.91 o 3 2 4 27.26 24.08 1.11 o 4 2 4 112.08 112.08 3.77 o 5 2 4 67.26 70.85 2.79 o 6 2 4 68.63 73.46 3.41 o -6 3 4 29.62 32.51 2.28 o -5 3 4 28.11 28.53 1.99 o -4 3 4 30.87 29.89 1.20 o -3 3 4 17.86 15.19 0.82 o -2 3 4 116.14 132.94 4.84 o -1 3 4 105.70 113.46 4.56 o 0 3 4 195.12 197.29 5.82 o 1 3 4 106.38 115.01 4.10 o 2 3 4 118.87 134.36 4.16 o 3 3 4 18.23 16.20 0.90 o 4 3 4 29.78 30.13 1.40 o 5 3 4 29.86 29.05 1.91 o 6 3 4 30.42 33.52 3.17 o -6 4 4 44.63 41.27 2.38 o -5 4 4 102.20 101.79 3.64 o -4 4 4 149.68 162.02 3.97 o -3 4 4 274.02 274.67 6.11 o -2 4 4 364.73 357.30 12.19 o -1 4 4 965.37 916.37 22.08 o 0 4 4 661.07 628.43 17.87 o 1 4 4 965.39 920.69 22.57 o 2 4 4 370.40 363.44 15.05 o 3 4 4 271.01 260.78 10.01 o 4 4 4 145.32 146.00 6.20 o 5 4 4 101.79 103.46 4.11 o 6 4 4 43.45 41.30 2.57 o -6 5 4 26.34 24.51 2.36 o -5 5 4 65.74 64.29 3.09 o -4 5 4 60.29 62.33 2.54 o -3 5 4 109.71 118.82 2.85 o -2 5 4 76.33 84.21 2.28 o 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