#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/48/2234856.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_2234856_Fobs loop_ _publ_author_name 'Ng, Seik Weng' _publ_section_title ; (R)-(3-Carboxy-2-hydroxypropyl)trimethylazanium chloride ; _journal_coeditor_code XU5512 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1416 _journal_volume 68 _journal_year 2012 _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 6.3043 _cell_length_b 11.5256 _cell_length_c 13.4905 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.7689 _[local]_cod_data_source_file xu5512Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P212121 926 Friedel pairs' _shelx_refln_list_code 4 _shelx_f_calc_maximum 114.05 _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, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 0 313.00 282.17 5.11 o 4 0 0 2448.54 2737.68 31.31 o 6 0 0 30.39 22.23 2.26 o 8 0 0 13.02 9.03 4.70 o 1 1 0 274.72 369.89 34.27 o 2 1 0 6539.27 6957.59 249.56 o 3 1 0 508.25 542.60 10.50 o 4 1 0 777.25 835.01 11.10 o 5 1 0 747.48 758.39 11.19 o 6 1 0 57.68 68.96 2.73 o 7 1 0 224.86 230.37 10.88 o 8 1 0 45.46 29.25 7.02 o 0 2 0 88.63 52.39 2.90 o 1 2 0 2970.32 2909.30 40.20 o 2 2 0 746.70 802.68 19.43 o 3 2 0 74.19 75.03 2.98 o 4 2 0 48.91 44.73 1.50 o 5 2 0 898.61 937.55 11.89 o 6 2 0 124.31 125.79 5.00 o 7 2 0 44.38 40.49 4.71 o 8 2 0 80.96 79.50 11.77 o 1 3 0 1105.98 1149.24 15.92 o 2 3 0 1770.45 1761.11 33.30 o 3 3 0 2569.87 2818.33 44.19 o 4 3 0 241.61 244.24 6.51 o 5 3 0 411.78 406.13 8.83 o 6 3 0 1.99 4.72 1.55 o 7 3 0 524.12 559.86 19.33 o 8 3 0 62.46 62.30 10.86 o 0 4 0 261.62 300.95 6.14 o 1 4 0 1459.84 1349.03 14.97 o 2 4 0 43.63 54.64 2.15 o 3 4 0 200.61 162.03 4.99 o 4 4 0 0.26 1.04 0.62 o 5 4 0 5.79 5.01 1.59 o 6 4 0 704.31 696.41 21.38 o 7 4 0 0.62 0.58 1.85 o 1 5 0 1083.80 1047.79 11.81 o 2 5 0 504.08 512.08 7.33 o 3 5 0 12.53 15.42 1.49 o 4 5 0 480.72 475.24 11.69 o 5 5 0 45.55 50.81 5.73 o 6 5 0 288.73 291.58 13.63 o 7 5 0 9.05 8.51 2.79 o 0 6 0 47.74 81.10 4.93 o 1 6 0 782.86 879.42 9.75 o 2 6 0 234.48 238.66 4.93 o 3 6 0 1571.52 1554.32 30.85 o 4 6 0 197.43 187.46 6.95 o 5 6 0 120.55 140.18 9.79 o 6 6 0 146.84 144.31 9.79 o 7 6 0 8.26 3.99 5.25 o 1 7 0 210.40 220.23 6.77 o 2 7 0 93.21 87.14 3.13 o 3 7 0 80.33 72.37 2.35 o 4 7 0 501.07 452.11 15.92 o 5 7 0 70.85 82.54 8.71 o 6 7 0 249.46 253.74 13.52 o 7 7 0 0.96 2.14 2.13 o 0 8 0 75.65 66.01 6.48 o 1 8 0 1803.62 1815.89 19.31 o 2 8 0 9.23 14.07 1.99 o 3 8 0 265.15 273.27 8.03 o 4 8 0 278.98 260.24 8.74 o 5 8 0 98.04 93.73 7.81 o 6 8 0 21.39 18.71 3.57 o 1 9 0 1.18 0.96 1.05 o 2 9 0 1193.68 1221.62 33.31 o 3 9 0 161.96 156.30 4.23 o 4 9 0 927.48 921.77 25.78 o 5 9 0 25.98 23.83 7.55 o 6 9 0 20.73 16.82 3.68 o 0 10 0 250.19 239.88 9.29 o 1 10 0 212.81 211.85 6.50 o 2 10 0 12.93 14.52 2.36 o 3 10 0 897.14 918.28 16.64 o 4 10 0 218.98 206.45 11.80 o 5 10 0 19.41 22.04 4.45 o 6 10 0 132.77 136.57 10.91 o 1 11 0 98.19 103.16 5.45 o 2 11 0 11.87 10.00 2.04 o 3 11 0 2.67 2.31 3.13 o 4 11 0 136.27 132.64 9.65 o 5 11 0 17.83 13.71 3.46 o 0 12 0 279.18 294.49 15.73 o 1 12 0 95.81 82.32 5.05 o 2 12 0 50.87 55.41 5.98 o 3 12 0 126.26 128.90 9.23 o 4 12 0 160.77 146.33 10.63 o 1 13 0 256.77 279.33 9.24 o 2 13 0 339.59 348.49 15.14 o 3 13 0 40.35 45.87 6.50 o 4 13 0 236.66 217.09 13.58 o 0 14 0 246.64 250.90 11.68 o 1 14 0 20.01 16.55 2.04 o 2 14 0 1.27 3.78 2.11 o 1 0 1 18.92 22.00 0.87 o 2 0 1 13006.77 13043.35 208.20 o 3 0 1 1217.57 1181.14 11.38 o 4 0 1 130.53 138.95 2.79 o 5 0 1 0.03 0.34 0.56 o 6 0 1 176.82 172.65 4.56 o 7 0 1 21.47 20.98 2.07 o 8 0 1 36.50 42.15 8.04 o -8 1 1 153.86 151.88 16.03 o -7 1 1 83.77 91.27 7.84 o -6 1 1 57.44 60.66 2.59 o -5 1 1 63.94 63.55 2.89 o -4 1 1 1515.03 1592.96 18.07 o -3 1 1 778.84 746.18 11.59 o -2 1 1 478.63 457.02 7.57 o -1 1 1 4351.51 4260.42 35.02 o 0 1 1 215.04 187.21 4.02 o 1 1 1 4410.08 4293.29 58.71 o 2 1 1 455.36 448.87 10.69 o 3 1 1 767.32 749.17 11.68 o 4 1 1 1484.55 1561.65 14.12 o 5 1 1 68.12 65.62 2.46 o 6 1 1 57.56 63.42 2.62 o 7 1 1 83.53 78.57 5.29 o 8 1 1 150.20 179.78 18.03 o -8 2 1 151.99 161.88 17.00 o -7 2 1 154.51 155.53 9.28 o -6 2 1 165.77 154.30 5.73 o -5 2 1 212.13 205.98 4.65 o -4 2 1 75.70 62.01 2.05 o -3 2 1 742.75 769.94 7.80 o -2 2 1 921.22 936.18 9.97 o -1 2 1 4946.73 4801.83 81.02 o 0 2 1 1055.88 940.88 20.60 o 1 2 1 5000.82 5012.47 64.99 o 2 2 1 881.97 944.22 18.62 o 3 2 1 723.13 744.74 19.15 o 4 2 1 73.47 61.90 1.62 o 5 2 1 209.38 193.92 4.59 o 6 2 1 168.88 155.86 5.07 o 7 2 1 150.80 152.04 9.19 o 8 2 1 156.42 164.54 17.35 o -8 3 1 123.28 134.33 15.69 o -7 3 1 116.65 111.54 8.20 o -6 3 1 47.52 52.06 3.10 o -5 3 1 564.43 576.86 9.75 o -4 3 1 523.63 522.61 8.54 o -3 3 1 680.01 694.84 12.48 o -2 3 1 687.10 691.59 7.98 o -1 3 1 441.77 434.16 4.95 o 0 3 1 1517.50 1498.70 13.23 o 1 3 1 455.30 467.67 7.44 o 2 3 1 660.19 673.30 12.02 o 3 3 1 686.54 739.46 10.40 o 4 3 1 541.47 618.55 9.79 o 5 3 1 572.66 533.25 24.38 o 6 3 1 46.46 49.13 5.24 o 7 3 1 111.57 103.82 7.98 o 8 3 1 128.95 133.94 9.61 o -7 4 1 46.68 52.64 5.89 o -6 4 1 147.14 146.18 9.04 o -5 4 1 90.45 92.89 5.03 o -4 4 1 362.18 379.56 9.83 o -3 4 1 298.80 290.58 6.48 o -2 4 1 303.07 284.81 6.02 o -1 4 1 947.52 925.02 8.47 o 0 4 1 1305.03 1341.29 15.36 o 1 4 1 922.86 911.40 13.03 o 2 4 1 303.74 307.44 6.22 o 3 4 1 300.59 267.81 6.21 o 4 4 1 354.08 399.72 10.11 o 5 4 1 93.77 89.22 6.70 o 6 4 1 143.34 144.11 9.28 o 7 4 1 46.23 49.33 5.76 o -7 5 1 107.41 102.12 8.47 o -6 5 1 237.32 232.05 11.94 o -5 5 1 52.16 65.72 4.26 o -4 5 1 267.14 286.57 8.49 o -3 5 1 623.61 624.49 9.94 o -2 5 1 1273.58 1249.25 11.31 o -1 5 1 1424.97 1415.09 14.61 o 0 5 1 64.04 51.83 2.24 o 1 5 1 1426.09 1430.33 17.07 o 2 5 1 1291.76 1305.46 18.08 o 3 5 1 616.79 637.55 18.24 o 4 5 1 263.41 289.90 8.80 o 5 5 1 47.73 56.71 5.52 o 6 5 1 241.43 241.10 12.38 o 7 5 1 105.67 99.10 8.41 o -7 6 1 190.91 212.81 18.10 o -6 6 1 48.05 52.99 5.95 o -5 6 1 76.44 63.48 5.55 o -4 6 1 184.20 173.79 6.60 o -3 6 1 16.24 17.13 1.85 o -2 6 1 79.69 71.43 2.17 o -1 6 1 858.44 866.42 12.04 o 0 6 1 904.04 917.21 12.88 o 1 6 1 870.93 882.07 12.66 o 2 6 1 73.18 64.45 2.89 o 3 6 1 13.88 13.74 1.28 o 4 6 1 189.08 168.58 11.72 o 5 6 1 71.39 65.41 6.09 o 6 6 1 53.31 60.27 6.51 o 7 6 1 186.35 195.49 12.36 o -7 7 1 123.72 139.68 12.63 o -6 7 1 322.56 328.57 15.46 o -5 7 1 679.50 661.32 28.34 o -4 7 1 123.05 119.17 5.57 o -3 7 1 102.21 83.34 6.65 o -2 7 1 456.21 466.36 8.20 o -1 7 1 128.14 127.88 4.46 o 0 7 1 16.11 36.12 2.06 o 1 7 1 139.97 145.70 4.74 o 2 7 1 459.17 466.97 9.78 o 3 7 1 106.19 108.42 3.59 o 4 7 1 129.12 121.53 5.78 o 5 7 1 680.36 739.75 22.77 o 6 7 1 328.79 325.15 15.62 o 7 7 1 120.70 132.56 13.06 o -6 8 1 184.89 199.89 15.56 o -5 8 1 153.07 156.83 13.06 o -4 8 1 84.99 77.61 5.40 o -3 8 1 704.65 669.80 13.12 o -2 8 1 1132.42 1189.47 20.83 o -1 8 1 1120.97 1080.57 17.70 o 0 8 1 742.79 787.56 12.92 o 1 8 1 1119.48 1108.77 12.72 o 2 8 1 1149.82 1151.29 20.77 o 3 8 1 707.79 764.97 14.84 o 4 8 1 88.91 103.72 11.60 o 5 8 1 158.51 179.17 14.98 o 6 8 1 195.09 197.90 12.44 o -6 9 1 80.67 74.39 7.73 o -5 9 1 75.28 90.71 20.69 o -4 9 1 465.76 476.56 17.46 o -3 9 1 125.75 122.69 4.21 o -2 9 1 111.99 113.40 4.27 o -1 9 1 56.55 51.76 3.41 o 0 9 1 2049.31 2087.89 28.00 o 1 9 1 50.01 49.38 3.33 o 2 9 1 110.67 121.27 7.49 o 3 9 1 124.54 126.47 3.98 o 4 9 1 458.71 512.61 45.50 o 5 9 1 73.76 77.33 7.46 o 6 9 1 78.07 81.22 8.23 o -6 10 1 274.49 281.24 15.72 o -5 10 1 81.92 80.86 7.81 o -4 10 1 201.96 196.71 11.41 o -3 10 1 329.24 321.03 8.25 o -2 10 1 388.03 415.91 12.14 o -1 10 1 581.46 568.59 17.16 o 0 10 1 564.92 531.22 12.26 o 1 10 1 573.27 600.60 11.70 o 2 10 1 375.35 370.56 10.09 o 3 10 1 325.63 321.44 18.96 o 4 10 1 195.92 204.26 16.24 o 5 10 1 77.79 78.37 7.70 o 6 10 1 261.32 256.59 15.14 o -5 11 1 196.56 195.45 12.69 o -4 11 1 57.70 51.33 6.03 o -3 11 1 39.54 50.00 14.26 o -2 11 1 341.84 387.37 18.01 o -1 11 1 456.16 445.34 13.31 o 0 11 1 67.85 62.87 4.11 o 1 11 1 443.22 454.89 14.60 o 2 11 1 337.85 356.09 10.43 o 3 11 1 39.38 37.40 4.79 o 4 11 1 62.37 67.29 7.01 o 5 11 1 194.52 209.85 13.27 o -4 12 1 128.50 138.31 10.29 o -3 12 1 149.22 155.09 11.68 o -2 12 1 185.83 187.40 7.68 o -1 12 1 75.94 80.92 4.09 o 0 12 1 143.22 142.10 5.53 o 1 12 1 72.71 77.94 4.99 o 2 12 1 188.63 193.27 7.82 o 3 12 1 157.40 156.83 10.32 o 4 12 1 133.61 129.37 10.08 o -4 13 1 82.08 82.36 8.26 o -3 13 1 216.45 209.05 12.38 o -2 13 1 127.38 131.06 9.12 o -1 13 1 325.00 330.55 9.02 o 0 13 1 133.87 128.69 5.53 o 1 13 1 327.14 324.88 10.87 o 2 13 1 127.67 129.26 9.02 o 3 13 1 222.14 206.22 12.37 o 4 13 1 81.74 81.11 8.28 o -2 14 1 213.80 219.06 12.40 o -1 14 1 16.73 12.17 2.13 o 0 14 1 95.94 100.72 5.10 o 1 14 1 17.34 17.46 2.68 o 2 14 1 220.83 231.35 12.71 o 0 0 2 0.52 1.27 0.43 o 1 0 2 2079.13 2203.92 24.66 o 2 0 2 0.50 1.42 0.32 o 3 0 2 341.48 387.38 5.14 o 4 0 2 736.40 741.95 7.20 o 5 0 2 34.81 33.40 1.69 o 6 0 2 10.98 8.82 1.06 o 7 0 2 614.03 593.06 16.59 o 8 0 2 5.52 4.67 3.46 o -8 1 2 91.19 100.03 12.84 o -7 1 2 19.60 15.88 3.97 o -6 1 2 1815.91 1837.03 39.67 o -5 1 2 326.31 339.74 6.60 o -4 1 2 67.00 77.75 2.11 o -3 1 2 1403.08 1484.23 14.01 o -2 1 2 1289.85 1314.34 12.17 o -1 1 2 2087.79 2122.78 18.43 o 0 1 2 1004.49 884.60 19.95 o 1 1 2 2084.53 2138.01 31.45 o 2 1 2 1286.83 1317.87 13.44 o 3 1 2 1405.25 1472.50 15.83 o 4 1 2 60.69 72.37 1.85 o 5 1 2 324.21 328.98 5.93 o 6 1 2 1785.54 1785.52 24.06 o 7 1 2 19.07 16.04 2.55 o -8 2 2 87.97 100.16 13.03 o -7 2 2 12.67 10.50 4.30 o -6 2 2 69.95 67.38 3.85 o -5 2 2 641.24 670.26 9.05 o -4 2 2 202.36 218.16 3.95 o -3 2 2 438.56 469.61 6.25 o -2 2 2 1149.33 1162.63 11.85 o -1 2 2 4941.13 4844.72 40.40 o 0 2 2 89.57 103.86 1.97 o 1 2 2 4912.82 4877.21 51.69 o 2 2 2 1137.11 1128.93 11.57 o 3 2 2 437.20 470.47 10.18 o 4 2 2 210.65 228.31 6.13 o 5 2 2 643.31 685.70 18.72 o 6 2 2 69.63 67.71 3.28 o 7 2 2 16.51 19.56 3.40 o 8 2 2 91.10 105.70 14.13 o -7 3 2 47.20 54.84 5.79 o -6 3 2 274.91 267.64 7.38 o -5 3 2 22.74 19.39 1.26 o -4 3 2 258.39 264.98 5.00 o -3 3 2 533.15 502.18 9.69 o -2 3 2 798.41 769.07 7.27 o -1 3 2 2026.23 2037.55 22.14 o 0 3 2 2359.64 2274.51 20.40 o 1 3 2 2017.01 2016.02 32.24 o 2 3 2 799.29 782.74 14.14 o 3 3 2 546.40 551.28 18.43 o 4 3 2 258.02 290.01 9.12 o 5 3 2 24.41 21.39 2.83 o 6 3 2 290.76 311.44 21.62 o 7 3 2 48.99 56.75 6.02 o -7 4 2 132.61 147.46 9.76 o -6 4 2 91.18 93.89 7.24 o -5 4 2 49.33 44.74 5.72 o -4 4 2 289.89 283.37 9.11 o -3 4 2 1133.83 1159.81 12.09 o -2 4 2 1271.48 1254.83 11.87 o -1 4 2 1951.48 1901.32 18.17 o 0 4 2 303.63 272.61 4.66 o 1 4 2 1986.36 1965.42 28.28 o 2 4 2 1272.76 1262.73 17.77 o 3 4 2 1136.71 1203.44 22.00 o 4 4 2 282.14 299.69 7.76 o 5 4 2 51.32 52.47 5.19 o 6 4 2 91.92 98.80 7.67 o 7 4 2 129.37 152.72 10.23 o -7 5 2 111.20 118.92 10.79 o -6 5 2 33.47 39.73 6.56 o -5 5 2 342.48 370.78 14.55 o -4 5 2 451.63 447.53 10.94 o -3 5 2 933.18 918.04 14.15 o -2 5 2 67.71 70.34 1.70 o -1 5 2 451.82 472.78 6.80 o 0 5 2 5980.09 6186.56 48.28 o 1 5 2 467.91 492.93 8.05 o 2 5 2 66.99 71.99 2.96 o 3 5 2 912.47 929.29 15.51 o 4 5 2 456.00 450.50 9.11 o 5 5 2 333.43 332.61 20.26 o 6 5 2 31.51 38.37 8.72 o 7 5 2 110.61 112.35 11.08 o -7 6 2 172.54 177.99 11.61 o -6 6 2 34.12 37.32 4.84 o -5 6 2 98.16 97.17 5.82 o -4 6 2 475.44 488.34 11.60 o -3 6 2 279.81 273.87 5.50 o -2 6 2 298.87 264.68 5.31 o -1 6 2 52.62 55.73 2.44 o 0 6 2 1402.93 1390.91 15.28 o 1 6 2 46.37 54.73 2.47 o 2 6 2 305.20 276.91 6.81 o 3 6 2 278.51 300.49 7.48 o 4 6 2 486.99 448.29 10.40 o 5 6 2 94.41 85.97 7.09 o 6 6 2 34.51 35.67 5.12 o 7 6 2 171.64 187.10 21.34 o -7 7 2 188.62 181.10 12.24 o -6 7 2 4.33 0.41 1.84 o -5 7 2 407.45 398.01 15.86 o -4 7 2 123.77 136.18 5.86 o -3 7 2 583.83 539.72 8.87 o -2 7 2 125.05 124.36 4.16 o -1 7 2 796.52 861.70 12.70 o 0 7 2 88.01 80.73 3.07 o 1 7 2 769.28 817.67 16.54 o 2 7 2 121.43 122.85 4.63 o 3 7 2 578.52 567.00 11.59 o 4 7 2 121.53 122.18 4.91 o 5 7 2 408.75 389.73 16.16 o 6 7 2 3.92 13.90 7.88 o 7 7 2 191.70 197.48 12.91 o -6 8 2 16.52 15.61 6.23 o -5 8 2 29.35 34.21 4.70 o -4 8 2 178.41 186.63 7.12 o -3 8 2 111.74 109.74 3.33 o -2 8 2 1492.70 1505.94 25.65 o -1 8 2 68.70 67.58 4.38 o 0 8 2 177.19 171.58 5.03 o 1 8 2 69.37 72.25 4.81 o 2 8 2 1513.09 1503.45 34.01 o 3 8 2 112.46 120.53 4.99 o 4 8 2 188.68 177.46 6.29 o 5 8 2 29.84 30.72 4.65 o 6 8 2 16.34 22.22 9.00 o -6 9 2 13.40 13.61 3.61 o -5 9 2 560.58 568.40 29.37 o -4 9 2 39.85 28.24 4.10 o -3 9 2 427.86 400.64 8.86 o -2 9 2 170.90 181.88 5.06 o -1 9 2 172.68 159.72 4.39 o 0 9 2 4.32 8.63 1.52 o 1 9 2 181.76 176.27 6.43 o 2 9 2 170.62 170.48 6.29 o 3 9 2 439.76 464.63 11.79 o 4 9 2 38.94 37.66 5.14 o 5 9 2 559.88 560.34 20.94 o 6 9 2 13.09 14.10 3.37 o -6 10 2 6.71 5.83 2.26 o -5 10 2 21.93 21.94 4.12 o -4 10 2 390.50 390.82 16.25 o -3 10 2 116.31 113.73 4.68 o -2 10 2 892.48 908.03 23.03 o -1 10 2 186.76 199.75 6.03 o 0 10 2 1.64 2.20 1.16 o 1 10 2 184.25 191.67 7.14 o 2 10 2 867.63 886.47 17.28 o 3 10 2 115.27 118.75 7.35 o 4 10 2 373.06 366.71 16.08 o 5 10 2 20.60 23.14 9.80 o 6 10 2 6.85 6.69 2.71 o -5 11 2 103.87 100.53 13.53 o -4 11 2 100.05 100.88 8.31 o -3 11 2 386.72 393.44 20.89 o -2 11 2 65.48 68.54 4.44 o -1 11 2 270.23 301.40 7.77 o 0 11 2 459.12 435.52 11.46 o 1 11 2 278.33 317.49 10.54 o 2 11 2 68.33 71.53 4.55 o 3 11 2 383.07 375.74 15.78 o 4 11 2 102.72 115.03 9.19 o 5 11 2 109.27 116.26 9.86 o -4 12 2 63.33 57.10 6.51 o -3 12 2 14.62 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