#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/48/2214833.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_2214833_Fobs loop_ _publ_author_name 'Boer\'e, Ren\'e T.' _publ_section_title ; Diethylmethyleniminium chloride ; _journal_coeditor_code PV2019 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3581 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.021 _cell_angle_gamma 90.000 _cell_length_a 6.6023 _cell_length_b 15.7426 _cell_length_c 7.0057 _exptl_crystal_F_000 264.00 _reflns_d_resolution_high 0.7802 _[local]_cod_data_source_file pv2019Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [C5H12N]Cl in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 109.90 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 6693.54 6467.84 130.90 o 4 0 0 141.98 133.34 1.19 o 6 0 0 26.82 30.89 0.52 o 8 0 0 0.07 -0.17 0.28 o 1 1 0 428.17 435.24 2.46 o 2 1 0 1716.83 1777.44 9.91 o 3 1 0 166.33 176.38 1.02 o 4 1 0 12.62 6.43 0.15 o 5 1 0 98.33 97.04 0.70 o 6 1 0 56.88 51.80 0.49 o 7 1 0 171.16 167.87 1.45 o 8 1 0 23.82 24.99 0.51 o 0 2 0 73.63 71.16 0.83 o 1 2 0 48.46 22.60 0.20 o 2 2 0 475.39 479.74 2.76 o 3 2 0 175.25 152.14 0.77 o 4 2 0 192.27 181.84 1.10 o 5 2 0 1091.66 1084.20 5.74 o 6 2 0 17.95 14.71 0.29 o 7 2 0 278.29 283.70 1.95 o 8 2 0 0.03 -0.10 0.19 o 1 3 0 382.13 386.14 2.20 o 2 3 0 14.92 14.97 0.13 o 3 3 0 35.40 34.81 0.24 o 4 3 0 25.64 24.95 0.27 o 5 3 0 3.00 4.64 0.28 o 6 3 0 258.31 247.48 1.69 o 7 3 0 13.81 15.07 0.44 o 8 3 0 62.12 62.99 0.88 o 0 4 0 12077.66 11099.33 134.60 o 1 4 0 10.38 9.07 0.11 o 2 4 0 2210.30 2251.54 12.03 o 3 4 0 350.45 361.85 1.71 o 4 4 0 363.25 345.87 1.79 o 5 4 0 149.49 149.58 1.09 o 6 4 0 22.09 21.02 0.34 o 7 4 0 18.57 18.92 0.37 o 1 5 0 170.26 169.35 1.81 o 2 5 0 0.02 -0.09 0.09 o 3 5 0 212.08 208.21 1.03 o 4 5 0 7.64 6.44 0.18 o 5 5 0 322.18 332.81 2.13 o 6 5 0 110.43 102.70 0.87 o 7 5 0 262.28 259.84 2.10 o 0 6 0 4844.32 4695.10 36.12 o 1 6 0 10.47 4.38 0.07 o 2 6 0 1797.44 1822.82 11.46 o 3 6 0 210.82 204.42 1.03 o 4 6 0 253.38 255.32 1.50 o 5 6 0 710.97 698.19 4.69 o 6 6 0 80.54 76.91 0.84 o 7 6 0 64.00 63.16 0.80 o 1 7 0 0.00 -0.02 0.05 o 2 7 0 92.33 91.73 0.62 o 3 7 0 111.86 124.36 0.67 o 4 7 0 5.22 5.19 0.22 o 5 7 0 30.05 29.29 0.45 o 6 7 0 106.14 102.97 1.03 o 7 7 0 1.40 1.40 0.20 o 0 8 0 1376.84 1444.49 14.74 o 1 8 0 769.79 767.59 5.33 o 2 8 0 37.05 36.18 0.26 o 3 8 0 273.38 281.36 1.63 o 4 8 0 0.10 0.42 0.09 o 5 8 0 77.58 78.00 0.82 o 6 8 0 0.64 0.57 0.17 o 7 8 0 75.43 78.42 1.10 o 1 9 0 338.15 329.31 1.60 o 2 9 0 1.29 1.31 0.09 o 3 9 0 443.10 447.39 2.50 o 4 9 0 79.76 76.24 0.67 o 5 9 0 90.23 87.50 1.15 o 6 9 0 2.33 2.44 0.22 o 7 9 0 27.70 28.65 0.54 o 0 10 0 1077.53 1074.04 8.17 o 1 10 0 166.24 163.76 0.93 o 2 10 0 1004.44 1009.09 5.00 o 3 10 0 1.89 1.08 0.08 o 4 10 0 314.42 299.26 1.97 o 5 10 0 42.83 39.31 0.56 o 6 10 0 74.70 72.17 0.85 o 7 10 0 5.23 5.41 0.32 o 1 11 0 65.06 66.60 0.47 o 2 11 0 0.28 0.31 0.08 o 3 11 0 8.18 7.97 0.19 o 4 11 0 0.05 0.43 0.11 o 5 11 0 152.37 148.52 1.32 o 6 11 0 59.80 54.95 0.73 o 0 12 0 4.44 3.05 0.30 o 1 12 0 355.35 352.46 2.25 o 2 12 0 142.14 142.40 0.98 o 3 12 0 518.35 523.00 4.02 o 4 12 0 89.06 87.07 0.79 o 5 12 0 153.18 153.53 1.22 o 6 12 0 9.25 9.38 0.33 o 1 13 0 29.05 26.99 0.37 o 2 13 0 3.34 3.98 0.18 o 3 13 0 76.95 70.93 0.68 o 4 13 0 116.18 112.38 1.14 o 5 13 0 61.06 59.90 0.74 o 6 13 0 23.03 25.08 0.51 o 0 14 0 62.21 61.34 0.76 o 1 14 0 29.62 33.90 0.47 o 2 14 0 178.52 171.36 1.28 o 3 14 0 18.78 20.12 0.35 o 4 14 0 136.25 137.06 1.27 o 5 14 0 0.70 0.30 0.18 o 1 15 0 2.43 3.28 0.18 o 2 15 0 90.11 88.48 0.81 o 3 15 0 29.27 28.56 0.49 o 4 15 0 22.38 22.90 0.46 o 5 15 0 31.71 30.06 0.64 o 0 16 0 222.53 210.07 2.45 o 1 16 0 257.83 258.16 2.21 o 2 16 0 230.62 232.93 1.69 o 3 16 0 157.88 157.92 1.26 o 4 16 0 51.94 48.75 0.69 o 1 17 0 27.58 28.67 0.59 o 2 17 0 48.35 50.40 0.60 o 3 17 0 54.23 54.91 0.73 o 4 17 0 116.60 120.65 1.23 o 0 18 0 7.91 8.72 0.52 o 1 18 0 85.56 84.85 0.95 o 2 18 0 11.04 12.63 0.37 o 3 18 0 92.19 97.42 1.06 o 1 19 0 4.39 5.22 0.27 o 2 19 0 22.75 20.47 0.46 o 0 20 0 24.97 22.67 0.93 o 1 20 0 12.68 12.96 0.39 o -7 0 1 99.18 102.82 1.43 o -5 0 1 352.54 371.20 2.96 o -3 0 1 219.82 217.39 2.04 o -1 0 1 2675.01 2788.92 48.76 o 1 0 1 5051.26 4958.46 52.00 o 3 0 1 5419.34 5400.79 48.91 o 5 0 1 636.95 652.30 5.03 o 7 0 1 81.58 78.50 1.24 o 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816.66 765.00 3.82 o -2 3 1 5.72 4.87 0.11 o -1 3 1 1139.19 1269.43 12.29 o 0 3 1 43.74 42.94 0.26 o 1 3 1 831.19 915.02 5.03 o 2 3 1 348.11 370.38 1.74 o 3 3 1 76.93 86.37 0.54 o 4 3 1 1.05 1.36 0.11 o 5 3 1 4.30 2.81 0.16 o 6 3 1 3.27 2.11 0.17 o 7 3 1 1.63 1.11 0.28 o -8 4 1 0.20 -0.08 0.23 o -7 4 1 7.41 7.66 0.25 o -6 4 1 18.38 20.18 0.33 o -5 4 1 361.53 347.66 2.19 o -4 4 1 67.07 68.32 0.43 o -3 4 1 7.89 5.81 0.15 o -2 4 1 523.17 525.41 2.62 o -1 4 1 3144.80 3108.58 25.47 o 0 4 1 1450.03 1451.14 6.81 o 1 4 1 4606.00 4610.46 43.05 o 2 4 1 158.31 163.85 0.77 o 3 4 1 1799.75 1897.19 13.39 o 4 4 1 21.25 17.89 0.24 o 5 4 1 84.30 94.29 0.71 o 6 4 1 23.05 23.89 0.38 o 7 4 1 45.90 46.47 0.58 o -8 5 1 141.83 145.87 1.41 o -7 5 1 0.14 0.02 0.16 o -6 5 1 292.68 296.76 1.97 o -5 5 1 9.57 9.67 0.22 o -4 5 1 1575.70 1579.14 8.05 o -3 5 1 216.26 223.73 1.11 o -2 5 1 3250.07 3267.66 22.13 o -1 5 1 92.57 90.35 0.51 o 0 5 1 1105.52 1168.90 5.67 o 1 5 1 58.19 66.01 0.37 o 2 5 1 159.98 150.86 0.77 o 3 5 1 1.15 1.11 0.08 o 4 5 1 3.74 3.41 0.14 o 5 5 1 13.89 14.45 0.28 o 6 5 1 18.10 17.47 0.33 o 7 5 1 5.01 4.61 0.29 o -7 6 1 8.51 7.81 0.31 o -6 6 1 49.21 51.99 0.93 o -5 6 1 5.54 5.02 0.23 o -4 6 1 43.33 43.85 0.36 o -3 6 1 43.79 37.10 0.29 o -2 6 1 415.56 418.46 2.27 o -1 6 1 40.58 38.08 0.28 o 0 6 1 6.39 10.84 0.15 o 1 6 1 529.27 533.66 2.50 o 2 6 1 201.09 193.48 1.03 o 3 6 1 945.52 956.64 4.45 o 4 6 1 272.36 245.68 1.46 o 5 6 1 610.65 585.37 3.56 o 6 6 1 121.04 114.48 1.11 o 7 6 1 174.62 171.26 1.56 o -7 7 1 179.23 178.45 1.58 o -6 7 1 261.38 251.91 1.98 o -5 7 1 259.61 246.41 1.67 o -4 7 1 39.68 42.76 0.40 o -3 7 1 214.68 191.75 1.05 o -2 7 1 29.51 28.77 0.28 o -1 7 1 41.22 32.52 0.28 o 0 7 1 191.02 183.71 0.91 o 1 7 1 1055.14 1067.67 5.67 o 2 7 1 46.59 50.19 0.33 o 3 7 1 339.53 337.61 1.79 o 4 7 1 94.00 94.21 0.76 o 5 7 1 0.00 0.39 0.15 o 6 7 1 14.96 15.05 0.38 o 7 7 1 16.41 15.29 0.42 o -7 8 1 0.55 0.57 0.19 o -6 8 1 8.32 8.73 0.31 o -5 8 1 75.07 73.50 0.68 o -4 8 1 327.03 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113.28 1.02 o -2 17 1 18.38 15.53 0.34 o -1 17 1 217.72 212.58 1.78 o 0 17 1 0.34 0.29 0.13 o 1 17 1 72.07 70.32 0.82 o 2 17 1 37.94 36.85 0.51 o 3 17 1 28.52 31.65 0.62 o 4 17 1 72.11 75.88 0.92 o -3 18 1 20.60 21.44 0.41 o -2 18 1 29.23 27.96 0.46 o -1 18 1 11.55 11.41 0.35 o 0 18 1 114.79 121.86 1.21 o 1 18 1 6.41 5.68 0.28 o 2 18 1 44.18 44.57 0.72 o 3 18 1 0.28 0.47 0.17 o -2 19 1 18.37 19.32 0.45 o -1 19 1 106.61 110.33 1.16 o 0 19 1 17.69 19.70 0.45 o 1 19 1 1.06 0.65 0.16 o 2 19 1 1.51 1.18 0.17 o 0 20 1 3.04 3.58 0.27 o -8 0 2 88.48 91.09 1.40 o -6 0 2 422.82 424.30 4.19 o -4 0 2 1161.92 1207.89 9.31 o -2 0 2 3162.66 3435.33 31.16 o 0 0 2 570.79 570.84 4.49 o 2 0 2 1328.59 1426.91 14.99 o 4 0 2 136.99 142.45 1.33 o 6 0 2 158.03 160.20 1.59 o -8 1 2 32.49 33.92 0.57 o -7 1 2 31.74 33.60 0.52 o -6 1 2 128.80 129.86 1.09 o -5 1 2 424.39 433.51 2.08 o -4 1 2 66.49 61.63 0.39 o -3 1 2 1339.12 1349.00 7.25 o -2 1 2 1084.38 1067.38 5.08 o -1 1 2 4524.78 4441.49 26.60 o 0 1 2 2953.59 3014.25 29.23 o 1 1 2 954.67 967.92 4.76 o 2 1 2 141.80 138.58 0.76 o 3 1 2 149.26 134.49 0.85 o 4 1 2 143.48 142.73 0.94 o 5 1 2 293.52 284.44 1.71 o 6 1 2 26.01 29.08 0.51 o 7 1 2 71.55 70.57 0.76 o -8 2 2 15.50 14.16 0.40 o -7 2 2 101.88 100.18 0.98 o -6 2 2 16.86 17.73 0.31 o -5 2 2 54.77 62.20 0.46 o -4 2 2 0.03 0.22 0.07 o -3 2 2 118.91 142.70 0.80 o -2 2 2 27.98 24.82 0.17 o -1 2 2 46.65 39.48 0.26 o 0 2 2 1024.00 1019.82 4.88 o 1 2 2 457.89 454.94 2.14 o 2 2 2 42.76 48.85 0.83 o 3 2 2 3.80 9.49 0.18 o 4 2 2 81.47 87.26 0.65 o 5 2 2 168.83 141.18 1.19 o 6 2 2 49.16 47.52 0.50 o 7 2 2 219.41 216.92 1.62 o -8 3 2 98.74 99.87 1.26 o -7 3 2 14.67 15.62 0.32 o -6 3 2 533.64 508.52 3.12 o -5 3 2 38.76 40.46 0.39 o -4 3 2 280.58 274.74 1.35 o -3 3 2 17.89 13.34 0.14 o -2 3 2 78.85 66.84 0.38 o -1 3 2 864.75 888.52 8.34 o 0 3 2 1050.19 1041.85 5.28 o 1 3 2 65.96 68.00 0.39 o 2 3 2 1350.91 1348.58 6.43 o 3 3 2 4.16 8.11 0.17 o 4 3 2 602.95 597.42 3.26 o 5 3 2 87.13 87.60 0.69 o 6 3 2 20.38 23.21 0.39 o 7 3 2 11.25 11.77 0.46 o -8 4 2 119.95 119.74 1.43 o -7 4 2 76.47 75.27 0.84 o -6 4 2 373.52 377.97 2.68 o -5 4 2 54.17 56.21 0.48 o -4 4 2 277.73 309.49 1.63 o -3 4 2 57.01 59.91 0.36 o -2 4 2 504.60 514.47 2.66 o -1 4 2 796.36 862.22 4.93 o 0 4 2 171.09 186.31 0.91 o 1 4 2 404.21 410.67 1.91 o 2 4 2 479.06 503.71 2.36 o 3 4 2 134.31 128.63 0.76 o 4 4 2 173.12 192.66 1.21 o 5 4 2 60.60 61.29 0.55 o 6 4 2 161.42 163.62 1.27 o 7 4 2 8.48 8.58 0.34 o -8 5 2 23.95 23.55 0.60 o -7 5 2 38.93 38.39 0.58 o -6 5 2 36.93 33.67 0.50 o -5 5 2 721.02 723.07 3.91 o -4 5 2 1.82 2.14 0.10 o -3 5 2 1713.48 1786.86 9.69 o -2 5 2 0.09 -0.03 0.08 o -1 5 2 3714.58 3724.03 23.77 o 0 5 2 79.18 71.09 0.40 o 1 5 2 1392.16 1310.50 6.24 o 2 5 2 13.01 12.72 0.15 o 3 5 2 391.62 392.40 2.02 o 4 5 2 38.53 37.10 0.39 o 5 5 2 228.76 227.95 1.50 o 6 5 2 3.37 2.60 0.20 o 7 5 2 37.27 37.04 0.62 o -8 6 2 12.57 13.27 0.42 o -7 6 2 108.55 104.20 1.06 o -6 6 2 29.52 29.70 0.50 o -5 6 2 43.88 43.09 0.47 o 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