#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201432.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_2201432_Fobs loop_ _publ_author_name 'Lynch, Daniel E.' 'McClenaghan, Ian' _publ_section_title ; Redetermination of \a-ammonio-\a-methylpropionoate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o706 _journal_page_last o707 _journal_volume 58 _journal_year 2002 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.749 _cell_angle_gamma 90.000 _cell_length_a 10.6273 _cell_length_b 9.0102 _cell_length_c 11.3370 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.7712 _[local]_cod_data_source_file cv6117Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 01SRC175 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 183.40 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 21578.45 19827.92 963.68 o 4 0 0 7367.28 7077.00 438.71 o 6 0 0 1005.67 1089.07 32.72 o 8 0 0 111.04 89.70 12.50 o 10 0 0 27.13 19.38 18.21 o 12 0 0 6.10 -4.68 26.25 o 1 1 0 7567.69 5952.60 1679.65 o 3 1 0 10024.08 9836.88 247.15 o 5 1 0 977.18 1046.11 28.85 o 7 1 0 293.65 302.54 14.53 o 9 1 0 119.86 93.35 9.95 o 11 1 0 5.34 -0.95 21.89 o 13 1 0 15.31 13.56 18.71 o 0 2 0 16661.99 15833.09 493.72 o 2 2 0 2323.01 2193.65 64.91 o 4 2 0 713.91 697.57 27.30 o 6 2 0 131.85 138.64 10.17 o 8 2 0 5.32 12.90 6.94 o 10 2 0 22.52 25.50 10.33 o 12 2 0 0.82 -0.87 15.77 o 1 3 0 1382.01 1435.08 49.42 o 3 3 0 975.95 959.92 74.62 o 5 3 0 207.45 217.64 12.91 o 7 3 0 617.89 651.86 44.35 o 9 3 0 12.72 -0.78 7.80 o 11 3 0 185.51 178.03 24.99 o 13 3 0 75.14 110.45 30.78 o 0 4 0 1719.27 1779.77 181.23 o 2 4 0 36.62 29.66 5.43 o 4 4 0 51.65 66.48 6.03 o 6 4 0 198.98 195.73 11.71 o 8 4 0 280.52 315.68 15.60 o 10 4 0 42.47 52.48 17.24 o 12 4 0 0.06 5.30 18.30 o 1 5 0 554.92 534.68 18.43 o 3 5 0 286.77 303.24 15.85 o 5 5 0 302.41 311.11 17.01 o 7 5 0 101.30 105.29 17.00 o 9 5 0 35.38 45.42 11.94 o 11 5 0 39.95 27.13 25.90 o 0 6 0 38.08 40.96 8.53 o 2 6 0 80.30 83.12 7.68 o 4 6 0 73.71 80.17 11.05 o 6 6 0 209.21 195.87 14.24 o 8 6 0 102.71 111.29 16.87 o 10 6 0 6.89 -10.47 21.89 o 1 7 0 34.86 34.16 7.18 o 3 7 0 18.36 11.78 7.71 o 5 7 0 374.96 353.80 25.20 o 7 7 0 39.05 55.77 13.54 o 9 7 0 19.97 16.50 15.30 o 0 8 0 36.09 24.83 25.86 o 2 8 0 172.96 182.31 13.85 o 4 8 0 149.74 154.80 16.05 o 6 8 0 2.60 -7.47 11.65 o 8 8 0 14.09 1.61 14.07 o 1 9 0 0.80 7.22 10.37 o 3 9 0 18.58 32.81 12.31 o 5 9 0 22.18 16.74 12.77 o 7 9 0 0.00 1.64 31.93 o 0 10 0 40.26 24.67 20.39 o 2 10 0 0.73 -0.94 11.84 o 4 10 0 20.38 9.26 12.74 o 6 10 0 0.49 -7.30 20.20 o 1 11 0 59.38 76.95 29.99 o 3 11 0 49.44 46.56 19.61 o -13 1 1 0.11 -23.87 30.30 o -11 1 1 0.03 5.06 10.51 o -9 1 1 6.29 13.75 6.98 o -7 1 1 257.24 253.41 12.32 o -5 1 1 146.60 169.11 9.27 o -3 1 1 786.22 695.91 85.38 o -1 1 1 135.26 124.45 4.31 o 1 1 1 15.56 17.05 1.36 o 3 1 1 1611.59 1530.80 35.92 o 5 1 1 1771.52 1816.02 60.18 o 7 1 1 52.17 54.18 5.08 o 9 1 1 1.47 8.08 4.52 o 11 1 1 26.74 20.63 6.73 o 13 1 1 4.31 -12.69 19.08 o -12 2 1 21.18 11.89 15.06 o -10 2 1 0.02 -8.51 8.51 o -8 2 1 164.41 141.31 12.43 o -6 2 1 196.48 172.45 9.85 o -4 2 1 5375.84 5672.03 185.63 o -2 2 1 3554.65 3387.13 80.86 o 0 2 1 734.93 683.93 37.77 o 2 2 1 1822.93 1972.57 47.10 o 4 2 1 238.14 251.74 11.30 o 6 2 1 259.46 261.35 11.24 o 8 2 1 0.89 0.57 5.89 o 10 2 1 31.11 33.85 7.90 o 12 2 1 39.29 45.14 30.34 o -13 3 1 1.63 26.66 29.74 o -11 3 1 82.08 77.86 17.15 o -9 3 1 6.89 -1.15 7.52 o -7 3 1 1346.45 1410.07 71.19 o -5 3 1 1579.41 1685.04 42.52 o -3 3 1 1926.50 1996.46 54.93 o -1 3 1 3852.78 4019.89 108.62 o 1 3 1 426.33 459.51 25.14 o 3 3 1 25.17 21.17 3.55 o 5 3 1 1719.25 1768.90 79.82 o 7 3 1 246.29 249.68 11.88 o 9 3 1 32.29 9.76 8.00 o 11 3 1 42.96 32.18 24.71 o 13 3 1 0.02 -11.82 29.67 o -12 4 1 57.58 35.62 32.21 o -10 4 1 28.66 27.46 14.60 o -8 4 1 1116.53 1179.37 89.02 o -6 4 1 215.87 199.93 13.06 o -4 4 1 2489.06 2587.61 67.21 o -2 4 1 2216.30 2261.76 53.07 o 0 4 1 229.00 232.14 14.80 o 2 4 1 28.43 36.70 4.15 o 4 4 1 289.69 318.96 14.48 o 6 4 1 1.40 9.45 5.72 o 8 4 1 38.90 37.58 8.78 o 10 4 1 4.46 5.71 12.99 o 12 4 1 47.48 20.92 37.76 o -11 5 1 88.97 92.72 19.22 o -9 5 1 17.36 2.21 13.08 o -7 5 1 267.53 284.32 16.95 o -5 5 1 464.86 502.55 29.48 o -3 5 1 0.39 -4.32 4.32 o -1 5 1 14.35 14.17 4.54 o 1 5 1 1054.23 1051.93 36.34 o 3 5 1 182.94 196.03 13.37 o 5 5 1 144.02 159.97 10.79 o 7 5 1 48.19 52.65 10.10 o 9 5 1 0.01 -8.05 12.57 o 11 5 1 2.79 -5.31 22.29 o -10 6 1 10.03 29.55 17.85 o -8 6 1 179.15 156.70 24.69 o -6 6 1 659.12 648.08 33.02 o -4 6 1 459.31 471.92 19.93 o -2 6 1 2.73 5.17 5.49 o 0 6 1 374.80 438.57 16.61 o 2 6 1 206.79 230.26 11.84 o 4 6 1 54.78 42.95 7.59 o 6 6 1 113.14 121.60 11.90 o 8 6 1 1.68 -10.15 10.15 o 10 6 1 33.73 41.88 15.24 o -9 7 1 46.60 35.30 23.52 o -7 7 1 19.41 21.44 12.28 o -5 7 1 28.95 45.71 9.34 o -3 7 1 611.47 564.81 33.38 o -1 7 1 1996.06 2182.43 78.73 o 1 7 1 145.95 131.62 10.08 o 3 7 1 275.19 248.07 17.25 o 5 7 1 182.21 152.99 14.00 o 7 7 1 0.02 -1.09 9.84 o 9 7 1 87.74 90.60 22.13 o -8 8 1 0.24 -13.17 17.93 o -6 8 1 243.58 198.27 23.05 o -4 8 1 560.69 474.18 33.00 o -2 8 1 82.74 81.93 10.95 o 0 8 1 1592.18 1708.57 64.63 o 2 8 1 300.33 305.56 19.01 o 4 8 1 99.97 102.42 12.90 o 6 8 1 103.02 125.44 24.76 o 8 8 1 20.36 -6.92 16.19 o -7 9 1 14.41 13.64 21.61 o -5 9 1 29.55 18.74 15.06 o -3 9 1 291.10 300.90 25.35 o -1 9 1 131.82 120.53 16.18 o 1 9 1 66.02 78.94 13.67 o 3 9 1 144.41 168.78 18.06 o 5 9 1 107.01 113.62 23.45 o 7 9 1 117.23 146.56 29.10 o -6 10 1 20.32 12.38 19.44 o -4 10 1 25.49 41.80 18.92 o -2 10 1 494.13 520.40 43.19 o 0 10 1 343.33 399.32 49.71 o 2 10 1 0.59 2.48 13.15 o 4 10 1 2.78 13.43 15.82 o 6 10 1 33.35 26.18 23.24 o -3 11 1 14.87 -17.63 22.63 o -1 11 1 33.31 47.15 20.13 o 1 11 1 54.86 69.21 21.60 o 3 11 1 0.93 23.53 25.83 o -12 0 2 118.44 121.01 37.93 o -10 0 2 17.79 8.07 11.33 o -8 0 2 284.65 280.48 19.20 o -6 0 2 58.44 60.34 4.76 o -4 0 2 379.91 424.41 15.85 o -2 0 2 2013.47 2183.23 59.17 o 0 0 2 5724.85 5607.38 145.45 o 2 0 2 139.43 97.29 4.07 o 4 0 2 182.02 264.97 27.16 o 6 0 2 192.04 167.82 9.85 o 8 0 2 622.00 717.80 41.37 o 10 0 2 198.99 241.09 26.18 o 12 0 2 42.06 67.51 28.16 o -13 1 2 178.28 184.57 30.95 o -11 1 2 34.19 14.75 17.53 o -9 1 2 317.67 306.92 20.75 o -7 1 2 174.21 160.92 9.78 o -5 1 2 889.26 909.93 33.91 o -3 1 2 120.11 143.21 5.59 o -1 1 2 3310.58 2892.74 71.58 o 1 1 2 94.87 57.61 2.40 o 3 1 2 1975.42 1910.88 46.87 o 5 1 2 2649.88 3033.42 109.97 o 7 1 2 1128.82 1215.60 42.29 o 9 1 2 62.21 63.29 7.96 o 11 1 2 215.89 224.95 20.77 o 13 1 2 22.65 -6.78 18.20 o -12 2 2 1.38 -5.86 17.36 o -10 2 2 55.38 76.09 13.25 o -8 2 2 351.55 360.53 17.40 o -6 2 2 1164.09 1255.12 62.77 o -4 2 2 0.19 -1.36 2.43 o -2 2 2 8069.67 7956.18 198.34 o 0 2 2 2566.84 2462.46 67.12 o 2 2 2 1738.71 1621.83 44.15 o 4 2 2 128.66 86.60 4.61 o 6 2 2 444.92 465.05 14.93 o 8 2 2 53.14 40.28 7.27 o 10 2 2 7.39 5.10 7.82 o 12 2 2 0.00 3.97 15.90 o -13 3 2 40.80 65.68 38.24 o -11 3 2 99.28 98.05 19.35 o -9 3 2 37.26 35.23 9.24 o -7 3 2 119.04 109.24 10.14 o -5 3 2 1465.03 1635.57 81.28 o -3 3 2 3857.26 4021.97 115.27 o -1 3 2 663.80 754.14 31.15 o 1 3 2 6.87 1.30 1.87 o 3 3 2 93.12 95.73 6.62 o 5 3 2 114.90 107.13 9.20 o 7 3 2 45.26 35.62 5.62 o 9 3 2 0.02 -1.51 7.26 o 11 3 2 6.33 20.33 11.19 o -12 4 2 37.81 47.76 19.63 o -10 4 2 147.58 157.94 22.55 o -8 4 2 1778.26 2017.88 95.79 o -6 4 2 1349.94 1405.86 55.49 o -4 4 2 37.76 36.52 5.47 o -2 4 2 1348.59 1502.04 37.29 o 0 4 2 290.90 375.10 23.56 o 2 4 2 27.20 35.68 5.39 o 4 4 2 37.94 48.09 5.32 o 6 4 2 72.72 78.53 8.44 o 8 4 2 560.95 586.08 41.85 o 10 4 2 138.83 141.23 22.42 o 12 4 2 10.25 -19.20 19.20 o -11 5 2 114.90 105.03 24.32 o -9 5 2 8.98 -2.79 10.89 o -7 5 2 469.97 481.74 25.45 o -5 5 2 676.41 716.61 31.41 o -3 5 2 237.31 246.73 12.78 o -1 5 2 914.22 932.60 27.51 o 1 5 2 791.71 875.32 44.78 o 3 5 2 22.96 23.48 5.54 o 5 5 2 3.37 6.61 5.51 o 7 5 2 338.57 366.34 27.99 o 9 5 2 78.04 82.62 12.06 o 11 5 2 35.71 35.34 21.36 o -10 6 2 56.29 55.41 19.01 o -8 6 2 319.96 289.74 29.57 o -6 6 2 0.07 5.57 7.14 o -4 6 2 271.61 288.47 15.72 o -2 6 2 8.12 6.01 4.77 o 0 6 2 5.59 5.61 4.74 o 2 6 2 364.07 386.99 21.56 o 4 6 2 32.85 26.82 6.55 o 6 6 2 260.92 251.91 16.67 o 8 6 2 18.04 22.62 8.49 o 10 6 2 95.27 99.66 23.95 o -9 7 2 0.47 -11.72 11.72 o -7 7 2 112.83 99.45 18.01 o -5 7 2 16.80 7.88 11.29 o -3 7 2 151.69 137.23 12.39 o -1 7 2 2.10 2.92 5.43 o 1 7 2 1.11 -6.23 6.98 o 3 7 2 384.10 359.31 21.60 o 5 7 2 161.04 155.97 13.82 o 7 7 2 59.21 58.57 13.00 o 9 7 2 38.84 31.09 20.00 o -8 8 2 1.21 22.87 19.57 o -6 8 2 24.10 18.43 13.05 o -4 8 2 127.18 117.91 13.34 o -2 8 2 27.15 36.54 9.18 o 0 8 2 5.53 10.57 7.08 o 2 8 2 6.33 4.46 6.69 o 4 8 2 48.18 28.27 9.57 o 6 8 2 95.02 95.38 15.64 o 8 8 2 7.92 0.00 23.48 o -7 9 2 2.03 34.66 34.66 o -5 9 2 2.67 24.46 18.32 o -3 9 2 33.56 19.91 19.91 o -1 9 2 94.47 96.71 12.37 o 1 9 2 104.85 105.12 17.15 o 3 9 2 59.96 48.27 18.01 o 5 9 2 8.84 24.54 13.64 o 7 9 2 0.27 2.79 22.72 o -6 10 2 10.31 13.12 18.28 o -4 10 2 7.59 -7.14 21.50 o -2 10 2 10.57 37.01 20.35 o 0 10 2 0.02 1.96 15.69 o 2 10 2 1.18 -8.25 20.70 o 4 10 2 0.16 -23.64 24.59 o 6 10 2 3.92 10.81 19.69 o -3 11 2 0.41 -10.63 38.95 o -1 11 2 5.64 10.05 20.15 o 1 11 2 1.42 -24.63 24.63 o 3 11 2 1.32 1.75 24.11 o -13 1 3 0.70 7.46 25.06 o -11 1 3 42.95 34.59 27.57 o -9 1 3 11.81 6.90 8.40 o -7 1 3 0.66 -0.57 6.46 o -5 1 3 471.72 472.60 15.66 o -3 1 3 1602.33 1643.44 41.15 o -1 1 3 1.64 0.48 1.13 o 1 1 3 0.57 2.03 0.61 o 3 1 3 1514.33 1564.40 32.68 o 5 1 3 168.71 169.40 8.64 o 7 1 3 128.16 128.70 14.56 o 9 1 3 37.80 50.38 7.93 o 11 1 3 2.04 4.23 11.90 o 13 1 3 1.43 1.49 16.56 o -12 2 3 75.30 60.86 21.59 o -10 2 3 21.86 26.13 11.47 o -8 2 3 139.15 130.79 11.17 o -6 2 3 143.69 119.71 10.06 o -4 2 3 113.31 93.71 4.72 o -2 2 3 832.39 888.76 25.37 o 0 2 3 77.18 72.69 5.79 o 2 2 3 0.68 1.56 2.42 o 4 2 3 1876.95 1957.98 42.71 o 6 2 3 986.27 1056.51 35.95 o 8 2 3 10.70 6.75 4.82 o 10 2 3 25.52 22.43 8.06 o 12 2 3 16.91 0.95 32.44 o -13 3 3 0.62 -6.41 21.55 o -11 3 3 97.16 127.32 25.20 o -9 3 3 150.08 154.92 15.23 o -7 3 3 11.63 11.35 5.41 o -5 3 3 253.70 227.96 8.93 o -3 3 3 33.04 30.27 3.48 o -1 3 3 764.49 778.85 28.05 o 1 3 3 631.62 600.71 19.07 o 3 3 3 3996.77 4382.13 131.53 o 5 3 3 38.15 47.79 4.30 o 7 3 3 913.48 950.63 37.21 o 9 3 3 34.98 30.08 9.64 o 11 3 3 106.74 103.88 21.69 o -12 4 3 58.79 82.55 27.65 o -10 4 3 26.94 14.28 25.70 o -8 4 3 517.72 529.15 40.34 o -6 4 3 150.44 143.88 11.22 o -4 4 3 40.98 43.87 6.11 o -2 4 3 3.15 0.24 3.26 o 0 4 3 724.05 789.63 25.35 o 2 4 3 96.23 87.33 6.25 o 4 4 3 689.39 772.82 25.96 o 6 4 3 66.08 70.89 6.15 o 8 4 3 487.88 488.79 23.63 o 10 4 3 95.34 77.73 13.97 o 12 4 3 41.87 37.70 18.97 o -11 5 3 20.35 17.83 26.81 o -9 5 3 15.02 4.06 11.94 o -7 5 3 7.20 5.04 7.41 o -5 5 3 90.27 100.08 8.98 o -3 5 3 977.48 1016.84 40.60 o -1 5 3 1957.66 2089.62 51.59 o 1 5 3 129.89 151.06 8.63 o 3 5 3 198.55 222.71 15.12 o 5 5 3 0.63 8.11 5.27 o 7 5 3 160.02 146.37 11.42 o 9 5 3 0.03 -7.56 9.87 o 11 5 3 61.05 62.24 21.56 o -10 6 3 208.82 167.75 31.25 o -8 6 3 317.33 296.54 25.93 o -6 6 3 13.29 -0.91 6.55 o -4 6 3 89.92 90.01 9.25 o -2 6 3 2.80 14.90 5.56 o 0 6 3 0.36 0.84 4.99 o 2 6 3 168.09 151.37 11.47 o 4 6 3 395.79 374.55 23.04 o 6 6 3 356.21 371.33 22.67 o 8 6 3 96.84 110.97 11.33 o 10 6 3 3.08 0.95 17.29 o -9 7 3 96.47 46.89 26.26 o -7 7 3 92.55 112.38 18.57 o -5 7 3 40.79 44.84 10.91 o -3 7 3 41.52 39.91 7.42 o -1 7 3 261.52 234.85 15.92 o 1 7 3 763.93 771.36 35.12 o 3 7 3 267.29 246.59 14.24 o 5 7 3 30.10 27.13 13.33 o 7 7 3 89.28 59.06 14.23 o 9 7 3 13.04 -6.26 13.83 o -8 8 3 37.48 52.12 27.76 o -6 8 3 0.00 2.86 12.60 o -4 8 3 84.27 89.50 13.84 o -2 8 3 18.25 41.69 9.18 o 0 8 3 182.90 172.23 15.57 o 2 8 3 38.74 42.33 13.92 o 4 8 3 311.21 303.52 24.11 o 6 8 3 268.53 242.50 21.73 o 8 8 3 5.32 15.15 17.39 o -5 9 3 5.87 11.08 13.85 o -3 9 3 56.09 25.07 16.42 o -1 9 3 4.59 22.69 34.08 o 1 9 3 6.32 5.41 9.62 o 3 9 3 31.08 46.40 19.79 o 5 9 3 1.21 8.94 13.56 o 7 9 3 5.87 17.14 20.96 o -6 10 3 129.18 123.68 30.75 o -4 10 3 0.25 46.48 32.20 o -2 10 3 213.68 205.49 35.24 o 0 10 3 5.78 23.05 15.54 o 2 10 3 206.85 210.92 25.84 o 4 10 3 50.09 26.42 34.67 o 6 10 3 5.81 8.64 18.49 o -3 11 3 107.18 140.59 25.27 o -1 11 3 2.47 6.90 14.14 o 1 11 3 129.52 113.47 38.17 o 3 11 3 34.99 15.15 26.81 o -12 0 4 3.27 -11.42 22.92 o -10 0 4 217.12 205.24 22.86 o -8 0 4 649.32 724.19 35.41 o -6 0 4 289.77 254.35 14.33 o -4 0 4 2442.20 2458.23 70.76 o -2 0 4 40.00 31.61 4.44 o 0 0 4 33634.24 34154.44 1846.22 o 2 0 4 15202.95 15909.71 464.27 o 4 0 4 805.58 879.04 48.08 o 6 0 4 1097.16 1216.73 54.44 o 8 0 4 92.02 104.15 9.75 o 10 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