#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:30:52 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181059 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/39/2213936.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_2213936_Fobs loop_ _publ_author_name 'Arkenbout, Anne H.' 'Meetsma, Auke' 'Palstra, Thomas T. M.' _publ_section_title ; (2-Phenylethyl)ammonium chloride ; _journal_coeditor_code RK2013 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2987 _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 4.5354 _cell_length_b 5.8868 _cell_length_c 31.9910 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.7690 _cod_data_source_file rk2013Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'q1248 2007-04-18 07:56:25' _shelx_refln_list_code 4 _shelx_f_calc_maximum 93.00 _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 92.55 97.90 2.50 o 4 0 0 1410.35 1466.39 29.36 o 1 1 0 2408.13 2509.97 37.70 o 2 1 0 280.13 278.40 3.58 o 3 1 0 488.65 483.53 5.98 o 4 1 0 28.03 24.71 1.74 o 5 1 0 98.74 105.43 5.80 o 0 2 0 1794.11 1877.96 25.00 o 1 2 0 100.99 121.19 1.91 o 2 2 0 373.42 424.75 5.13 o 3 2 0 277.61 283.95 4.92 o 4 2 0 536.33 549.54 8.47 o 5 2 0 9.63 8.81 2.10 o 1 3 0 134.79 149.27 2.77 o 2 3 0 2232.65 2284.20 22.26 o 3 3 0 53.43 55.48 2.17 o 4 3 0 4.55 4.13 1.34 o 5 3 0 2.66 5.47 1.95 o 0 4 0 140.24 141.65 3.59 o 1 4 0 0.36 0.76 0.72 o 2 4 0 3.02 3.67 0.93 o 3 4 0 310.85 339.29 6.71 o 4 4 0 67.26 74.78 3.44 o 5 4 0 5.97 6.83 1.86 o 1 5 0 21.39 22.33 1.85 o 2 5 0 204.68 189.28 7.46 o 3 5 0 114.11 109.52 4.33 o 4 5 0 5.28 3.48 1.82 o 0 6 0 950.17 977.03 18.65 o 1 6 0 22.96 19.14 2.62 o 2 6 0 89.31 82.45 4.26 o 3 6 0 1.01 1.51 1.96 o 1 7 0 78.95 80.53 7.91 o 2 7 0 48.71 55.00 4.47 o 1 0 1 125.94 99.05 2.27 o 2 0 1 28.75 26.75 0.90 o 3 0 1 32.09 28.39 1.24 o 4 0 1 18.78 21.04 3.16 o 5 0 1 0.19 0.44 1.64 o -5 1 1 252.38 267.48 7.05 o -4 1 1 99.06 88.79 2.85 o -3 1 1 266.58 256.53 3.79 o -2 1 1 1648.96 1682.17 16.37 o -1 1 1 456.85 470.90 4.97 o 0 1 1 83.61 86.80 1.59 o 1 1 1 443.17 456.69 6.28 o 2 1 1 1663.70 1690.22 16.42 o 3 1 1 271.99 265.92 4.54 o 4 1 1 100.53 94.47 3.08 o 5 1 1 249.00 267.03 6.97 o -5 2 1 41.21 35.55 3.39 o -4 2 1 891.03 925.04 12.45 o -3 2 1 63.06 66.92 2.18 o -2 2 1 162.62 186.56 2.84 o -1 2 1 128.24 146.54 2.40 o 0 2 1 6282.21 6329.47 54.81 o 1 2 1 129.07 143.81 2.12 o 2 2 1 161.04 179.77 2.70 o 3 2 1 63.08 63.60 2.10 o 4 2 1 884.53 907.41 12.22 o 5 2 1 43.92 45.14 3.29 o -5 3 1 54.42 53.10 4.58 o -4 3 1 5.11 3.94 1.28 o -3 3 1 171.34 159.19 3.63 o -2 3 1 19.86 20.70 1.41 o -1 3 1 760.73 768.92 10.48 o 0 3 1 63.17 77.55 1.95 o 1 3 1 747.39 770.29 9.11 o 2 3 1 20.58 19.41 1.75 o 3 3 1 172.60 162.73 3.75 o 4 3 1 4.65 2.71 1.28 o 5 3 1 50.89 53.04 3.43 o -4 4 1 483.30 493.21 9.19 o -3 4 1 131.22 125.46 3.84 o -2 4 1 44.64 47.65 2.71 o -1 4 1 87.55 77.84 2.46 o 0 4 1 2009.60 2133.03 20.92 o 1 4 1 88.94 81.98 2.48 o 2 4 1 45.79 46.33 2.34 o 3 4 1 128.65 117.88 3.67 o 4 4 1 487.83 487.89 9.11 o -4 5 1 1.77 3.82 2.31 o -3 5 1 29.16 28.64 3.19 o -2 5 1 582.12 563.75 10.43 o -1 5 1 40.90 40.18 2.31 o 0 5 1 166.04 163.22 4.86 o 1 5 1 36.77 31.89 2.12 o 2 5 1 583.71 593.90 10.77 o 3 5 1 30.56 24.91 2.41 o 4 5 1 1.76 2.19 1.94 o -3 6 1 93.50 97.99 6.83 o -2 6 1 36.01 35.11 2.87 o -1 6 1 189.34 191.49 8.93 o 0 6 1 33.32 37.76 3.15 o 1 6 1 197.24 198.98 6.67 o 2 6 1 37.76 34.99 2.84 o 3 6 1 94.10 100.33 4.68 o -2 7 1 341.74 359.84 8.80 o -1 7 1 9.06 8.49 2.45 o 0 7 1 47.53 52.31 3.32 o 1 7 1 9.21 8.36 2.44 o 2 7 1 346.87 367.09 10.68 o 1 0 2 809.12 845.07 9.11 o 2 0 2 12.36 10.67 0.64 o 3 0 2 46.98 41.88 1.37 o 4 0 2 654.73 689.24 11.53 o 5 0 2 49.83 48.71 3.29 o -5 1 2 78.21 74.90 4.00 o -4 1 2 37.48 36.75 2.01 o -3 1 2 123.27 106.31 2.21 o -2 1 2 654.65 665.99 7.49 o -1 1 2 1839.02 1899.46 17.84 o 0 1 2 4911.96 4576.83 43.91 o 1 1 2 1892.79 1945.75 20.32 o 2 1 2 659.70 666.80 7.13 o 3 1 2 121.07 107.75 2.66 o 4 1 2 33.33 31.08 1.89 o 5 1 2 81.97 80.75 4.03 o -5 2 2 8.68 11.21 2.33 o -4 2 2 238.37 230.44 4.85 o -3 2 2 26.72 26.66 1.54 o -2 2 2 171.55 172.68 2.74 o -1 2 2 802.60 810.01 9.25 o 0 2 2 2910.64 2992.31 29.26 o 1 2 2 828.62 828.92 8.40 o 2 2 2 171.58 171.56 2.57 o 3 2 2 26.30 24.22 1.48 o 4 2 2 238.65 236.66 4.94 o 5 2 2 7.82 11.05 2.16 o -5 3 2 123.31 117.12 6.15 o -4 3 2 26.72 23.60 1.94 o -3 3 2 50.76 37.47 1.89 o -2 3 2 877.75 885.11 9.70 o -1 3 2 736.90 773.96 10.65 o 0 3 2 1.96 1.33 0.49 o 1 3 2 731.16 755.63 8.86 o 2 3 2 900.98 909.23 11.13 o 3 3 2 49.92 40.10 1.92 o 4 3 2 26.06 19.22 2.36 o 5 3 2 122.25 119.68 4.72 o -5 4 2 4.70 6.53 2.49 o -4 4 2 62.64 67.04 3.37 o -3 4 2 64.97 64.74 2.92 o -2 4 2 52.32 50.76 2.72 o -1 4 2 160.67 156.95 4.55 o 0 4 2 155.68 139.64 2.64 o 1 4 2 154.07 141.31 2.87 o 2 4 2 49.14 46.66 1.97 o 3 4 2 69.68 65.57 2.81 o 4 4 2 61.78 60.09 3.14 o -4 5 2 31.87 34.26 3.56 o -3 5 2 56.21 51.83 4.52 o -2 5 2 302.62 301.69 12.08 o -1 5 2 410.01 434.29 10.50 o 0 5 2 210.56 216.01 4.43 o 1 5 2 399.58 424.86 9.84 o 2 5 2 296.87 308.86 7.03 o 3 5 2 55.97 52.35 2.76 o 4 5 2 32.87 33.85 3.08 o -3 6 2 47.27 48.70 3.62 o -2 6 2 7.82 6.19 1.71 o -1 6 2 133.91 126.12 5.28 o 0 6 2 623.34 642.09 9.64 o 1 6 2 133.12 121.58 8.43 o 2 6 2 8.23 9.34 1.76 o 3 6 2 46.49 53.38 5.87 o -2 7 2 21.53 24.34 2.64 o -1 7 2 102.75 104.97 5.33 o 0 7 2 10.16 10.39 2.54 o 1 7 2 101.85 99.72 5.12 o 2 7 2 21.56 25.14 2.56 o 1 0 3 22.57 34.36 0.78 o 2 0 3 1278.60 1320.28 13.04 o 3 0 3 583.72 584.75 6.91 o 4 0 3 4.87 6.17 1.47 o 5 0 3 134.49 130.17 4.84 o -5 1 3 300.25 302.97 7.59 o -4 1 3 36.36 34.24 3.29 o -3 1 3 290.59 263.19 3.87 o -2 1 3 1656.71 1733.91 16.90 o -1 1 3 6336.31 6132.24 81.15 o 0 1 3 7.89 12.04 0.69 o 1 1 3 6304.45 6026.13 110.75 o 2 1 3 1632.90 1668.25 16.17 o 3 1 3 296.71 267.38 4.59 o 4 1 3 36.36 34.38 1.95 o 5 1 3 290.14 305.18 7.51 o -5 2 3 221.31 229.54 9.23 o -4 2 3 58.48 52.37 2.39 o -3 2 3 187.91 171.71 3.99 o -2 2 3 201.58 206.08 3.10 o -1 2 3 1425.27 1514.44 20.55 o 0 2 3 1297.09 1317.79 13.44 o 1 2 3 1422.34 1491.22 13.18 o 2 2 3 194.63 198.38 2.82 o 3 2 3 189.48 170.73 3.55 o 4 2 3 58.25 53.12 2.41 o 5 2 3 221.78 229.90 12.88 o -5 3 3 87.26 83.72 9.19 o -4 3 3 103.26 109.53 3.52 o -3 3 3 126.00 118.93 3.12 o -2 3 3 149.71 170.88 2.94 o -1 3 3 85.79 86.05 2.92 o 0 3 3 4.58 1.92 0.56 o 1 3 3 76.80 75.59 2.17 o 2 3 3 148.00 173.05 3.33 o 3 3 3 125.50 108.10 2.90 o 4 3 3 105.69 102.50 3.61 o 5 3 3 84.31 86.85 4.09 o -5 4 3 61.89 59.49 4.88 o -4 4 3 336.22 353.23 9.09 o -3 4 3 149.29 149.48 5.16 o -2 4 3 81.22 74.48 3.58 o -1 4 3 140.57 139.60 5.82 o 0 4 3 870.78 864.96 10.10 o 1 4 3 145.55 141.95 3.06 o 2 4 3 84.21 75.05 2.38 o 3 4 3 146.10 142.31 3.58 o 4 4 3 333.88 330.02 6.28 o 5 4 3 63.84 65.60 3.91 o -4 5 3 5.84 6.75 2.43 o -3 5 3 179.49 156.74 5.63 o -2 5 3 100.82 95.79 4.54 o -1 5 3 535.28 568.76 9.75 o 0 5 3 29.87 27.10 1.68 o 1 5 3 533.57 550.51 11.77 o 2 5 3 106.55 104.29 3.31 o 3 5 3 181.78 169.48 4.53 o 4 5 3 4.84 3.00 1.50 o -3 6 3 19.34 27.25 2.99 o -2 6 3 188.27 188.39 5.74 o -1 6 3 14.46 16.40 2.45 o 0 6 3 61.52 60.58 3.21 o 1 6 3 16.04 15.21 2.40 o 2 6 3 183.73 186.15 5.64 o 3 6 3 19.49 25.79 3.41 o -2 7 3 88.76 95.16 4.67 o -1 7 3 203.80 211.56 7.58 o 0 7 3 14.83 11.75 2.47 o 1 7 3 202.10 210.26 7.45 o 2 7 3 88.40 87.80 4.43 o 1 0 4 8648.20 8430.52 160.49 o 2 0 4 172.50 160.03 2.41 o 3 0 4 959.67 1000.43 10.74 o 4 0 4 110.66 111.69 3.08 o 5 0 4 134.59 144.87 5.10 o -5 1 4 65.33 70.93 3.91 o -4 1 4 145.82 143.93 5.00 o -3 1 4 264.74 257.52 3.86 o -2 1 4 441.98 448.17 6.08 o -1 1 4 94.40 103.55 4.09 o 0 1 4 1601.02 1794.52 17.50 o 1 1 4 89.52 91.54 1.51 o 2 1 4 444.23 449.52 5.12 o 3 1 4 258.43 247.90 4.36 o 4 1 4 147.63 144.50 4.03 o 5 1 4 67.07 68.01 4.62 o -5 2 4 105.89 116.59 5.66 o -4 2 4 5.04 4.20 1.19 o -3 2 4 311.63 307.16 6.30 o -2 2 4 470.41 454.10 5.52 o -1 2 4 105.65 99.96 2.42 o 0 2 4 250.84 239.54 3.14 o 1 2 4 100.43 93.88 1.58 o 2 2 4 459.11 431.65 5.93 o 3 2 4 315.57 310.26 5.16 o 4 2 4 5.14 6.84 1.27 o 5 2 4 106.94 119.57 10.71 o -5 3 4 368.23 355.69 10.29 o -4 3 4 3.16 5.84 2.44 o -3 3 4 470.31 447.69 10.10 o -2 3 4 463.94 465.39 6.55 o -1 3 4 1666.56 1691.69 23.33 o 0 3 4 214.14 240.73 3.72 o 1 3 4 1667.21 1715.22 16.74 o 2 3 4 456.61 459.09 5.86 o 3 3 4 466.07 433.91 7.36 o 4 3 4 3.30 3.95 1.43 o 5 3 4 370.90 381.00 8.64 o -4 4 4 58.56 54.01 5.06 o -3 4 4 57.95 55.88 3.46 o -2 4 4 480.63 494.21 9.75 o -1 4 4 120.04 120.50 3.13 o 0 4 4 630.69 658.54 8.11 o 1 4 4 118.09 120.17 2.81 o 2 4 4 478.06 489.03 7.88 o 3 4 4 55.94 48.80 2.33 o 4 4 4 59.37 56.81 3.25 o -4 5 4 30.98 33.37 3.55 o -3 5 4 132.72 119.95 8.24 o -2 5 4 28.50 27.21 2.61 o -1 5 4 285.95 279.38 9.67 o 0 5 4 45.92 43.39 2.04 o 1 5 4 288.71 291.87 7.68 o 2 5 4 29.78 28.42 2.03 o 3 5 4 136.29 125.41 3.92 o 4 5 4 31.07 29.87 2.50 o -3 6 4 130.91 122.21 5.11 o -2 6 4 6.67 9.33 2.13 o -1 6 4 108.21 100.15 4.77 o 0 6 4 431.41 438.87 7.45 o 1 6 4 110.61 109.63 4.94 o 2 6 4 6.12 7.40 1.70 o 3 6 4 131.78 130.25 5.07 o -2 7 4 39.75 40.46 3.37 o -1 7 4 19.47 20.55 3.12 o 0 7 4 37.34 36.68 4.69 o 1 7 4 19.52 21.21 3.03 o 2 7 4 40.17 38.23 3.10 o 1 0 5 3739.95 4036.58 44.15 o 2 0 5 325.21 289.13 3.66 o 3 0 5 1.95 0.84 0.51 o 4 0 5 37.11 38.63 1.99 o 5 0 5 37.36 33.75 2.89 o -5 1 5 238.61 244.26 6.70 o -4 1 5 147.65 144.27 4.50 o -3 1 5 250.57 242.74 3.72 o -2 1 5 446.50 461.92 5.44 o -1 1 5 911.14 913.02 10.80 o 0 1 5 93.20 75.35 1.94 o 1 1 5 928.66 918.66 9.04 o 2 1 5 451.33 455.25 6.05 o 3 1 5 256.80 244.99 4.43 o 4 1 5 148.36 151.00 3.72 o 5 1 5 245.32 250.00 7.32 o -5 2 5 156.04 172.67 8.44 o -4 2 5 163.55 153.82 3.94 o -3 2 5 420.34 410.82 5.51 o -2 2 5 294.13 292.09 4.51 o -1 2 5 696.55 709.57 10.45 o 0 2 5 380.18 388.37 4.59 o 1 2 5 706.65 723.13 6.85 o 2 2 5 308.30 311.08 4.65 o 3 2 5 419.80 397.68 6.12 o 4 2 5 165.82 156.09 3.88 o 5 2 5 156.43 158.54 4.78 o -4 3 5 77.43 77.60 3.95 o -3 3 5 60.08 51.94 2.57 o -2 3 5 14.19 14.62 1.81 o -1 3 5 127.18 146.68 3.25 o 0 3 5 1336.77 1391.71 14.60 o 1 3 5 128.83 142.41 2.34 o 2 3 5 14.02 14.20 1.07 o 3 3 5 61.24 56.50 2.27 o 4 3 5 76.04 75.59 2.83 o 5 3 5 20.83 22.29 3.67 o -4 4 5 13.97 15.90 2.55 o -3 4 5 94.79 92.64 4.19 o -2 4 5 81.01 76.42 2.40 o -1 4 5 460.74 444.59 19.25 o 0 4 5 6.21 6.68 0.79 o 1 4 5 467.04 471.02 6.77 o 2 4 5 77.53 73.03 2.29 o 3 4 5 96.22 90.78 2.87 o 4 4 5 14.51 12.53 1.61 o -4 5 5 28.61 35.51 3.94 o -3 5 5 218.85 211.42 6.69 o -2 5 5 181.58 174.68 5.60 o -1 5 5 483.98 501.23 10.72 o 0 5 5 35.74 34.61 1.88 o 1 5 5 493.65 496.02 10.90 o 2 5 5 182.29 176.54 4.31 o 3 5 5 214.46 210.35 5.13 o 4 5 5 28.36 35.38 3.20 o -3 6 5 14.49 14.68 3.75 o -2 6 5 532.83 541.31 10.88 o -1 6 5 148.50 135.43 4.47 o 0 6 5 55.58 51.21 2.54 o 1 6 5 145.43 138.36 12.28 o 2 6 5 531.24 564.50 10.97 o 3 6 5 13.83 14.91 3.39 o -2 7 5 54.28 51.84 4.71 o -1 7 5 330.68 359.32 16.85 o 0 7 5 0.04 -0.61 1.55 o 1 7 5 326.44 330.17 12.27 o 2 7 5 53.53 49.81 3.59 o 0 0 6 1787.26 1836.99 52.42 o 1 0 6 821.24 840.36 8.28 o 2 0 6 38.05 35.49 1.30 o 3 0 6 164.43 149.24 2.68 o 4 0 6 7.07 6.93 1.47 o 5 0 6 124.88 125.87 4.79 o -5 1 6 64.26 73.08 3.92 o -4 1 6 381.25 391.73 7.94 o -3 1 6 19.62 15.89 1.03 o -2 1 6 118.01 118.50 2.52 o -1 1 6 1619.62 1711.06 18.17 o 0 1 6 307.22 362.13 5.34 o 1 1 6 1615.17 1667.06 15.73 o 2 1 6 117.55 113.96 2.36 o 3 1 6 20.21 18.20 1.27 o 4 1 6 381.36 379.29 6.47 o 5 1 6 63.20 71.13 4.47 o -5 2 6 92.15 107.08 12.68 o -4 2 6 51.73 51.35 3.03 o -3 2 6 348.26 364.75 5.76 o -2 2 6 506.97 497.07 6.72 o -1 2 6 353.70 359.62 10.86 o 0 2 6 696.39 745.30 8.02 o 1 2 6 350.49 377.61 5.20 o 2 2 6 507.02 471.79 5.74 o 3 2 6 342.99 337.21 5.48 o 4 2 6 51.93 50.00 2.34 o 5 2 6 91.43 100.47 6.60 o -5 3 6 140.99 149.42 5.99 o -4 3 6 125.21 120.03 4.34 o -3 3 6 172.73 169.57 4.50 o -2 3 6 149.62 139.33 3.02 o -1 3 6 1195.14 1184.36 17.03 o 0 3 6 411.96 436.25 5.49 o 1 3 6 1205.67 1224.81 11.94 o 2 3 6 149.54 144.77 3.33 o 3 3 6 179.82 172.71 3.67 o 4 3 6 124.59 121.88 3.47 o 5 3 6 141.53 142.79 5.64 o -4 4 6 27.99 25.90 3.05 o -3 4 6 106.16 104.18 4.47 o -2 4 6 545.17 549.40 7.91 o -1 4 6 104.11 108.54 3.08 o 0 4 6 50.33 45.06 1.82 o 1 4 6 109.52 109.15 2.63 o 2 4 6 548.33 548.95 7.60 o 3 4 6 105.16 107.10 3.09 o 4 4 6 27.85 26.34 2.10 o -4 5 6 83.85 91.31 5.68 o -3 5 6 62.57 66.87 4.50 o -2 5 6 16.44 16.06 2.14 o -1 5 6 386.78 396.37 14.39 o 0 5 6 2.77 4.13 0.96 o 1 5 6 377.47 370.45 7.25 o 2 5 6 16.11 15.76 1.64 o 3 5 6 64.91 61.81 3.49 o 4 5 6 81.27 89.57 3.75 o -3 6 6 83.53 83.95 8.36 o -2 6 6 94.78 80.44 4.00 o -1 6 6 208.04 204.80 5.55 o 0 6 6 21.20 17.05 1.99 o 1 6 6 211.71 207.01 8.10 o 2 6 6 94.56 93.88 4.08 o 3 6 6 82.81 83.16 3.72 o -2 7 6 30.76 34.07 3.23 o -1 7 6 64.71 68.27 4.63 o 0 7 6 141.10 151.89 6.41 o 1 7 6 65.74 72.20 3.96 o 2 7 6 31.09 38.52 3.17 o 1 0 7 1904.76 2040.90 20.07 o 2 0 7 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