#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200240.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_2200240_Fobs loop_ _publ_author_name 'Parvez, Masood' 'Dalrymple, Sean' 'Cote, Adrien' _publ_section_title ; Doxylamine hydrogen succinate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o163 _journal_page_last o165 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.220 _cell_angle_gamma 90.000 _cell_length_a 8.9010 _cell_length_b 21.0750 _cell_length_c 22.7210 _exptl_crystal_F_000 1664.00 _reflns_d_resolution_high 0.7680 _[local]_cod_data_source_file ya6001Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Doxylamine hydrogen scuccinate "revised'' _shelx_refln_list_code 4 _shelx_f_calc_maximum 327.96 _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+1/2, -z+1/2' '-x, -y, -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 1 0 0 7.77 21.71 11.79 o 2 0 0 4413.05 3249.52 41.60 o 3 0 0 8644.36 8534.21 68.58 o 4 0 0 0.05 -41.03 41.03 o 5 0 0 2139.84 2049.07 60.32 o 6 0 0 1851.74 1826.57 66.99 o 7 0 0 330.78 307.24 36.98 o 8 0 0 665.85 617.12 57.94 o 9 0 0 197.12 251.31 41.60 o 10 0 0 290.96 172.68 92.20 o 11 0 0 12.76 125.07 97.85 o 1 1 0 509.02 752.51 16.17 o 2 1 0 27606.99 25686.09 105.88 o 3 1 0 7321.09 7159.20 64.27 o 4 1 0 127.70 161.84 21.05 o 5 1 0 14.42 5.94 48.19 o 6 1 0 850.43 791.08 62.43 o 7 1 0 8133.41 7685.79 116.27 o 8 1 0 61.26 105.06 76.38 o 9 1 0 608.96 587.58 50.31 o 10 1 0 54.49 39.49 89.47 o 11 1 0 11.21 66.99 98.02 o 1 2 0 936.91 1101.22 21.68 o 2 2 0 10097.59 10137.48 64.49 o 3 2 0 4600.06 4500.33 55.34 o 4 2 0 9081.55 9315.71 82.77 o 5 2 0 238.21 279.89 25.46 o 6 2 0 106.34 112.48 58.03 o 7 2 0 37.30 70.84 70.75 o 8 2 0 335.84 367.99 39.17 o 9 2 0 89.14 121.88 40.61 o 10 2 0 187.83 134.55 90.00 o 11 2 0 3.69 -0.37 97.48 o 1 3 0 68.04 57.75 11.91 o 2 3 0 4432.19 4591.68 50.49 o 3 3 0 832.07 933.30 41.94 o 4 3 0 188.03 235.40 22.56 o 5 3 0 240.24 298.20 29.45 o 6 3 0 715.97 822.99 62.99 o 7 3 0 1270.39 1010.19 79.24 o 8 3 0 584.73 469.88 46.33 o 9 3 0 70.15 154.79 81.13 o 10 3 0 2.04 83.22 88.12 o 11 3 0 0.27 44.28 69.69 o 0 4 0 34514.59 32278.20 116.86 o 1 4 0 9385.39 9233.38 58.57 o 2 4 0 8328.06 8394.39 64.66 o 3 4 0 4956.46 5143.32 59.95 o 4 4 0 2967.81 3230.33 61.55 o 5 4 0 108.22 101.57 25.21 o 6 4 0 1868.62 1969.24 72.12 o 7 4 0 11.69 139.55 35.52 o 8 4 0 102.91 101.89 76.77 o 9 4 0 19.81 44.61 80.99 o 10 4 0 39.01 90.03 90.27 o 11 4 0 29.72 -101.42 101.42 o 1 5 0 10702.05 9963.78 66.50 o 2 5 0 5449.39 5100.19 55.44 o 3 5 0 5293.27 5483.79 63.71 o 4 5 0 2927.13 3008.95 62.12 o 5 5 0 61.19 46.89 51.14 o 6 5 0 1232.60 1175.46 69.86 o 7 5 0 3.85 141.77 72.16 o 8 5 0 125.82 111.35 38.22 o 9 5 0 11.08 -33.50 80.75 o 10 5 0 7.13 74.83 89.79 o 11 5 0 74.93 168.99 101.39 o 0 6 0 4891.01 4945.06 53.83 o 1 6 0 12791.67 13455.28 81.26 o 2 6 0 80.86 144.54 18.57 o 3 6 0 5964.20 6778.60 71.19 o 4 6 0 9079.59 9347.00 91.07 o 5 6 0 148.41 189.91 26.60 o 6 6 0 51.51 121.62 62.48 o 7 6 0 519.91 531.20 44.66 o 8 6 0 69.82 -65.72 78.82 o 9 6 0 298.47 343.22 43.24 o 10 6 0 55.82 -16.20 91.64 o 11 6 0 0.04 119.94 70.61 o 1 7 0 4982.40 4985.27 57.28 o 2 7 0 1333.89 1291.64 44.46 o 3 7 0 295.45 321.63 26.12 o 4 7 0 37.28 -48.49 49.34 o 5 7 0 554.65 462.48 40.87 o 6 7 0 928.28 980.28 71.15 o 7 7 0 1267.66 1187.83 82.63 o 8 7 0 0.02 59.41 75.93 o 9 7 0 3.03 37.62 84.00 o 10 7 0 18.87 -93.29 93.29 o 11 7 0 63.10 100.04 104.31 o 0 8 0 199.72 175.99 19.29 o 1 8 0 2218.82 2243.53 49.33 o 2 8 0 265.27 247.13 24.11 o 3 8 0 1283.34 1276.64 51.51 o 4 8 0 6.65 -24.98 50.59 o 5 8 0 16.77 93.08 55.69 o 6 8 0 656.39 599.78 50.40 o 7 8 0 293.83 307.33 38.64 o 8 8 0 29.81 -42.04 76.20 o 9 8 0 40.44 -14.87 86.23 o 10 8 0 147.09 69.82 94.87 o 1 9 0 0.01 5.70 41.33 o 2 9 0 294.48 386.78 31.96 o 3 9 0 250.93 236.44 24.17 o 4 9 0 568.53 591.65 54.97 o 5 9 0 134.92 98.66 29.69 o 6 9 0 76.90 -58.76 68.67 o 7 9 0 88.91 147.90 74.22 o 8 9 0 172.83 225.35 39.90 o 9 9 0 489.72 539.31 52.59 o 10 9 0 11.80 75.53 92.33 o 0 10 0 5692.27 6690.04 73.73 o 1 10 0 4449.76 4458.40 67.07 o 2 10 0 39.92 2.15 46.38 o 3 10 0 677.36 749.61 54.16 o 4 10 0 150.69 182.63 27.62 o 5 10 0 493.29 673.35 65.78 o 6 10 0 91.63 20.35 70.31 o 7 10 0 390.78 472.26 45.24 o 8 10 0 12.95 71.20 78.54 o 9 10 0 11.98 10.60 86.72 o 10 10 0 46.34 98.02 67.80 o 1 11 0 873.90 923.54 56.67 o 2 11 0 505.97 522.98 35.66 o 3 11 0 86.89 112.91 26.43 o 4 11 0 184.77 156.67 28.60 o 5 11 0 117.47 186.45 32.86 o 6 11 0 0.56 76.67 70.40 o 7 11 0 32.77 98.59 74.10 o 8 11 0 1.86 106.65 80.89 o 9 11 0 8.56 -88.29 88.29 o 10 11 0 62.28 50.47 98.01 o 0 12 0 691.25 773.87 52.72 o 1 12 0 230.78 562.88 53.91 o 2 12 0 89.43 47.95 51.78 o 3 12 0 4383.52 4842.51 85.81 o 4 12 0 7.21 -60.99 60.99 o 5 12 0 284.83 122.42 70.32 o 6 12 0 1.89 -12.40 72.41 o 7 12 0 14.01 21.83 77.08 o 8 12 0 0.70 45.66 80.92 o 9 12 0 3.10 -5.46 88.50 o 10 12 0 13.47 50.06 98.06 o 1 13 0 107.81 279.09 27.37 o 2 13 0 44.49 6.72 53.99 o 3 13 0 286.80 204.24 30.61 o 4 13 0 244.20 387.42 38.31 o 5 13 0 519.92 662.16 53.04 o 6 13 0 108.38 -5.52 73.85 o 7 13 0 24.20 31.47 77.55 o 8 13 0 0.03 -0.89 84.41 o 9 13 0 24.42 11.16 91.64 o 10 13 0 72.10 178.13 102.61 o 0 14 0 689.18 611.54 42.59 o 1 14 0 57.03 -65.44 65.44 o 2 14 0 384.58 401.37 34.86 o 3 14 0 98.26 71.66 62.15 o 4 14 0 1.34 -67.38 67.38 o 5 14 0 265.35 175.01 37.70 o 6 14 0 102.47 188.92 37.29 o 7 14 0 3.14 -21.16 79.47 o 8 14 0 72.33 120.86 87.43 o 9 14 0 1.47 -96.22 96.22 o 1 15 0 487.04 589.56 46.38 o 2 15 0 5.53 78.13 63.58 o 3 15 0 1.76 44.47 65.92 o 4 15 0 239.99 207.01 36.00 o 5 15 0 890.91 857.46 57.38 o 6 15 0 34.61 57.96 75.71 o 7 15 0 1.00 113.64 80.69 o 8 15 0 60.38 109.84 88.10 o 9 15 0 29.32 115.38 95.51 o 0 16 0 2760.77 2978.20 85.22 o 1 16 0 20.58 180.99 36.78 o 2 16 0 0.04 7.18 66.39 o 3 16 0 658.46 998.80 75.29 o 4 16 0 65.42 97.01 72.08 o 5 16 0 2.03 45.69 74.79 o 6 16 0 1.79 -34.16 78.08 o 7 16 0 40.81 149.20 83.50 o 8 16 0 8.24 28.58 89.62 o 9 16 0 22.42 -12.35 101.71 o 1 17 0 159.96 -62.28 72.50 o 2 17 0 1.37 43.90 70.89 o 3 17 0 492.21 566.28 45.40 o 4 17 0 10.96 72.58 73.27 o 5 17 0 115.80 36.00 78.87 o 6 17 0 33.55 -83.83 83.83 o 7 17 0 178.33 156.46 87.96 o 8 17 0 9.18 -93.02 93.02 o 9 17 0 0.64 -19.52 103.23 o 0 18 0 123.12 104.12 73.19 o 1 18 0 153.36 84.92 77.34 o 2 18 0 0.61 136.51 74.08 o 3 18 0 532.37 681.21 58.14 o 4 18 0 225.06 98.91 76.89 o 5 18 0 20.13 -3.78 79.57 o 6 18 0 20.16 -85.07 85.07 o 7 18 0 5.99 87.28 87.64 o 8 18 0 4.88 -96.37 96.37 o 1 19 0 1.12 -78.60 78.60 o 2 19 0 82.76 -13.93 78.55 o 3 19 0 88.25 384.89 40.48 o 4 19 0 287.30 313.15 40.93 o 5 19 0 18.62 25.77 81.20 o 6 19 0 0.31 -44.68 85.79 o 7 19 0 11.89 84.00 52.00 o 8 19 0 40.79 62.97 97.12 o 0 20 0 98.36 99.48 53.43 o 1 20 0 322.02 438.46 40.05 o 2 20 0 25.63 134.87 79.48 o 3 20 0 72.41 149.23 86.11 o 4 20 0 24.51 14.04 82.86 o 5 20 0 0.01 10.26 83.47 o 6 20 0 37.80 104.87 86.77 o 7 20 0 4.74 -76.26 96.47 o 1 21 0 14.88 -91.88 91.88 o 2 21 0 0.00 81.40 81.03 o 3 21 0 352.25 500.68 43.91 o 4 21 0 21.56 39.13 85.44 o 5 21 0 0.29 -72.77 86.81 o 6 21 0 0.38 1.33 91.23 o 7 21 0 63.17 136.56 97.52 o 0 22 0 69.89 59.25 82.47 o 1 22 0 29.66 -82.90 82.90 o 2 22 0 28.84 35.20 81.95 o 3 22 0 23.60 420.50 45.24 o 4 22 0 51.16 90.29 44.23 o 5 22 0 6.88 -40.19 90.39 o 6 22 0 1.66 -95.31 97.18 o 1 23 0 34.27 66.27 83.98 o 2 23 0 10.12 26.77 85.81 o 3 23 0 32.10 134.27 88.51 o 4 23 0 0.77 101.78 89.61 o 5 23 0 0.03 37.63 93.06 o 6 23 0 2.02 2.67 100.49 o 0 24 0 236.72 299.68 45.10 o 1 24 0 5.98 -26.78 87.19 o 2 24 0 5.84 62.29 87.45 o 3 24 0 93.99 173.82 91.47 o 4 24 0 1.24 -65.22 92.66 o 5 24 0 28.96 -72.21 99.16 o 1 25 0 4.68 87.86 90.57 o 2 25 0 5.51 -41.34 92.98 o 3 25 0 2.57 85.08 96.98 o 4 25 0 0.37 152.23 99.17 o 0 26 0 0.02 110.44 92.20 o 1 26 0 22.87 27.33 97.99 o 2 26 0 25.04 56.21 97.80 o 3 26 0 20.02 37.30 100.78 o 1 27 0 6.82 -66.38 100.64 o 2 27 0 59.38 -79.57 103.37 o -11 1 1 31.47 30.74 98.26 o -10 1 1 14.84 90.67 85.04 o -9 1 1 542.88 426.86 42.99 o -8 1 1 225.99 216.50 38.87 o -7 1 1 1465.32 1287.17 78.60 o -6 1 1 0.61 35.79 55.63 o -5 1 1 160.34 57.88 48.18 o -4 1 1 2946.15 2908.15 55.26 o -3 1 1 2343.43 2268.11 45.99 o -2 1 1 4115.62 3977.73 44.23 o -1 1 1 14907.90 14948.97 59.11 o 1 1 1 4687.40 4338.04 30.19 o 2 1 1 18616.66 18757.90 88.30 o 3 1 1 12.25 -37.52 37.52 o 4 1 1 184.69 172.18 21.58 o 5 1 1 313.15 283.45 25.54 o 6 1 1 307.09 352.05 34.68 o 7 1 1 646.58 637.40 53.43 o 8 1 1 109.14 52.42 77.34 o 9 1 1 106.88 74.68 83.45 o 10 1 1 32.22 71.30 91.33 o 11 1 1 64.07 -99.72 99.72 o -11 2 1 202.78 182.65 100.65 o -10 2 1 411.70 379.01 46.16 o -9 2 1 41.35 37.94 81.89 o -8 2 1 469.11 535.08 46.13 o -7 2 1 66.63 55.76 70.69 o -6 2 1 20.76 46.79 56.19 o -5 2 1 2619.15 2565.31 63.03 o -4 2 1 577.90 592.17 44.42 o -3 2 1 64.81 74.06 18.48 o -2 2 1 28471.83 28635.73 115.76 o -1 2 1 3131.42 2807.22 27.80 o 0 2 1 0.03 92.91 4.62 o 1 2 1 88.10 50.12 9.86 o 2 2 1 5790.46 5796.37 53.43 o 3 2 1 84.80 68.75 18.84 o 4 2 1 2204.94 2449.53 56.01 o 5 2 1 19.24 -19.76 49.96 o 6 2 1 901.34 748.33 65.60 o 7 2 1 437.23 458.32 42.92 o 8 2 1 543.81 427.57 40.28 o 9 2 1 36.39 85.50 80.42 o 10 2 1 11.65 -68.95 90.18 o 11 2 1 10.94 143.12 98.44 o -11 3 1 84.37 137.35 69.21 o -10 3 1 4.19 -87.84 87.84 o -9 3 1 22.99 -44.09 82.58 o -8 3 1 75.71 137.79 76.02 o -7 3 1 449.74 355.08 36.79 o -6 3 1 102.08 63.95 59.30 o -5 3 1 786.36 775.92 52.65 o -4 3 1 2996.16 3122.91 58.76 o -3 3 1 2788.18 2809.43 48.88 o -2 3 1 3814.46 4149.24 48.79 o -1 3 1 41.62 33.22 24.08 o 0 3 1 1970.72 2124.60 26.74 o 1 3 1 13760.33 13376.31 65.29 o 2 3 1 180.63 258.53 21.58 o 3 3 1 256.93 226.17 22.33 o 4 3 1 3912.07 4232.17 65.27 o 5 3 1 232.18 171.29 25.05 o 6 3 1 64.33 -36.88 60.10 o 7 3 1 692.54 581.06 54.34 o 8 3 1 61.78 77.95 54.79 o 9 3 1 8.96 60.48 80.19 o 10 3 1 2.81 89.66 88.61 o 11 3 1 2.01 -99.32 100.77 o -11 4 1 5.27 -41.12 98.59 o -10 4 1 5.73 125.94 86.96 o -9 4 1 443.03 416.03 43.21 o -8 4 1 891.27 742.16 57.73 o -7 4 1 58.34 48.86 72.40 o -6 4 1 959.35 1103.53 65.73 o -5 4 1 26.36 -1.07 49.55 o -4 4 1 824.01 984.56 49.06 o -3 4 1 1595.33 1572.41 45.32 o -2 4 1 368.36 272.95 21.71 o -1 4 1 2781.73 2935.39 39.93 o 0 4 1 6744.04 6199.72 32.39 o 1 4 1 25463.29 23132.15 98.56 o 2 4 1 14021.32 14388.91 83.60 o 3 4 1 2108.95 2089.41 48.77 o 4 4 1 1829.99 1879.72 56.68 o 5 4 1 1277.60 1329.31 60.28 o 6 4 1 72.60 116.54 30.86 o 7 4 1 617.27 687.30 54.98 o 8 4 1 0.08 9.40 75.62 o 9 4 1 65.80 67.01 83.23 o 10 4 1 56.87 2.47 92.55 o 11 4 1 57.65 43.17 99.25 o -11 5 1 135.78 215.79 50.29 o -10 5 1 40.35 14.00 87.98 o -9 5 1 66.46 44.16 81.40 o -8 5 1 777.99 830.28 57.83 o -7 5 1 1588.15 1391.94 82.65 o -6 5 1 1.52 76.16 59.76 o -5 5 1 3.40 -51.59 51.59 o -4 5 1 50.85 67.99 46.17 o -3 5 1 1771.22 1743.63 48.49 o -2 5 1 560.94 422.20 38.14 o -1 5 1 1248.41 1586.38 40.94 o 0 5 1 3686.33 3752.52 32.29 o 1 5 1 56.04 159.41 18.11 o 2 5 1 575.76 701.06 40.15 o 3 5 1 3027.42 3154.90 55.09 o 4 5 1 6477.30 6729.33 79.60 o 5 5 1 95.51 46.99 52.29 o 6 5 1 8.65 -63.02 63.02 o 7 5 1 621.99 670.61 55.45 o 8 5 1 18.08 -13.33 74.59 o 9 5 1 13.01 -8.07 83.87 o 10 5 1 190.97 207.06 46.25 o 11 5 1 76.43 182.17 50.67 o -11 6 1 17.63 32.07 100.69 o -10 6 1 41.01 -86.62 90.04 o -9 6 1 0.13 -83.00 83.00 o -8 6 1 35.29 -6.39 78.14 o -7 6 1 175.64 216.43 37.47 o -6 6 1 1092.23 1147.40 69.59 o -5 6 1 168.71 171.43 26.36 o -4 6 1 433.34 520.97 35.42 o -3 6 1 7220.21 7420.15 73.46 o -2 6 1 863.62 879.42 39.92 o -1 6 1 3936.24 3672.56 51.17 o 0 6 1 6159.60 6169.76 70.61 o 1 6 1 533.23 482.17 38.99 o 2 6 1 252.08 332.29 27.76 o 3 6 1 199.98 234.51 21.39 o 4 6 1 979.02 923.46 54.08 o 5 6 1 161.79 106.47 53.33 o 6 6 1 10.27 74.98 63.68 o 7 6 1 792.49 850.23 78.40 o 8 6 1 103.30 49.29 76.21 o 9 6 1 35.32 78.96 83.92 o 10 6 1 20.76 -92.23 92.23 o 11 6 1 25.58 16.81 104.28 o -11 7 1 8.31 72.72 101.00 o -10 7 1 57.53 70.38 90.37 o -9 7 1 39.89 -54.84 85.26 o -8 7 1 12.93 -77.66 77.66 o -7 7 1 0.11 -51.37 74.24 o -6 7 1 9.42 97.09 62.83 o -5 7 1 1051.85 991.74 61.50 o -4 7 1 1674.58 1757.92 58.56 o -3 7 1 409.46 537.33 44.13 o -2 7 1 38.49 -37.85 37.85 o -1 7 1 2325.74 2595.10 48.32 o 0 7 1 600.97 947.87 28.81 o 1 7 1 8675.04 8934.73 71.19 o 2 7 1 1943.99 2093.95 48.31 o 3 7 1 22.31 31.31 43.59 o 4 7 1 3494.58 3520.15 69.28 o 5 7 1 125.23 120.62 27.69 o 6 7 1 104.51 169.39 33.40 o 7 7 1 400.78 457.49 43.91 o 8 7 1 46.13 74.64 77.69 o 9 7 1 138.63 132.65 86.23 o 10 7 1 14.85 38.50 90.99 o 11 7 1 54.87 -105.71 105.71 o -11 8 1 9.47 1.80 101.73 o -10 8 1 38.52 -80.35 93.58 o -9 8 1 13.65 58.09 85.11 o -8 8 1 161.23 24.54 79.80 o -7 8 1 350.35 322.92 38.60 o -6 8 1 42.31 121.69 32.34 o -5 8 1 76.41 8.83 56.68 o -4 8 1 896.21 750.51 53.22 o -3 8 1 250.92 305.15 26.79 o -2 8 1 19.73 -40.85 40.85 o -1 8 1 6.66 -38.82 38.82 o 0 8 1 1326.86 909.50 123.34 o 1 8 1 494.45 578.86 41.65 o 2 8 1 18.29 -14.53 39.98 o 3 8 1 0.71 22.09 45.33 o 4 8 1 3417.85 3414.82 70.04 o 5 8 1 92.53 104.40 29.08 o 6 8 1 2385.59 2292.44 84.01 o 7 8 1 168.58 92.54 74.78 o 8 8 1 24.65 2.16 77.20 o 9 8 1 15.91 46.85 85.84 o 10 8 1 13.21 -32.10 93.84 o -10 9 1 41.67 6.15 94.91 o -9 9 1 7.56 61.47 83.80 o -8 9 1 138.77 80.84 79.20 o -7 9 1 3.92 -21.02 72.95 o -6 9 1 3.88 -66.55 66.64 o -5 9 1 640.10 759.81 62.48 o -4 9 1 326.52 379.28 37.30 o -3 9 1 1510.30 1645.54 55.35 o -2 9 1 902.62 776.42 48.46 o -1 9 1 297.87 313.27 29.82 o 0 9 1 857.59 809.82 35.69 o 1 9 1 59.95 25.53 41.45 o 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