#------------------------------------------------------------------------------ #$Date: 2016-04-03 03:59:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181131 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/10/2221046.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_2221046_Fobs loop_ _publ_author_name 'Natarajan, S.' 'Kalyanasundar, A.' 'Suresh, J.' 'Dhas, S. A. Martin Britto' 'Lakshman, P. L. Nilantha' _publ_section_title ; Glycinium hydrogen fumarate glycine solvate monohydrate ; _journal_coeditor_code DN2415 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o462 _journal_volume 65 _journal_year 2009 _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 112.650 _cell_angle_gamma 90.000 _cell_length_a 13.0580 _cell_length_b 6.8251 _cell_length_c 15.3263 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.8419 _cod_data_source_file dn2415Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in space group P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 213.02 _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 0 201.85 197.73 1.36 o 4 0 0 7304.46 7795.97 13.33 o 6 0 0 35.38 38.51 1.10 o 8 0 0 254.32 258.12 3.30 o 10 0 0 21.59 19.04 1.06 o 12 0 0 0.13 -0.17 1.44 o 14 0 0 178.71 197.37 4.45 o 1 1 0 275.10 318.51 16.42 o 2 1 0 38.06 99.72 3.03 o 3 1 0 960.16 1006.58 29.46 o 4 1 0 1014.85 994.07 23.75 o 5 1 0 32.74 26.20 0.54 o 6 1 0 434.25 419.17 10.58 o 7 1 0 200.47 195.44 1.90 o 8 1 0 370.58 367.95 9.16 o 9 1 0 201.27 206.22 2.29 o 10 1 0 199.75 178.81 3.16 o 11 1 0 31.61 26.68 0.93 o 12 1 0 31.59 26.68 1.40 o 13 1 0 8.10 8.68 1.18 o 14 1 0 51.04 62.35 1.91 o 0 2 0 10141.60 9628.42 14.79 o 1 2 0 1210.15 1418.44 4.86 o 2 2 0 2563.51 2791.91 7.38 o 3 2 0 389.21 369.06 2.79 o 4 2 0 339.00 334.56 2.88 o 5 2 0 1529.26 1655.17 6.91 o 6 2 0 66.43 70.01 1.73 o 7 2 0 103.93 113.86 2.23 o 8 2 0 238.81 238.13 3.32 o 9 2 0 251.51 252.73 3.71 o 10 2 0 634.03 592.49 5.84 o 11 2 0 6.26 8.52 1.06 o 12 2 0 17.26 15.04 1.27 o 13 2 0 44.84 45.02 1.76 o 1 3 0 0.37 3.17 0.48 o 2 3 0 2541.57 2795.28 8.73 o 3 3 0 2.25 3.51 0.57 o 4 3 0 3.09 5.57 0.60 o 5 3 0 1493.23 1515.78 7.30 o 6 3 0 206.20 203.23 2.94 o 7 3 0 573.24 568.38 5.06 o 8 3 0 29.69 37.43 1.14 o 9 3 0 127.27 140.75 3.04 o 10 3 0 38.06 39.50 1.46 o 11 3 0 52.18 51.39 1.74 o 12 3 0 0.52 -1.16 1.53 o 13 3 0 13.48 7.48 1.42 o 0 4 0 1028.85 990.19 5.79 o 1 4 0 15.30 20.54 0.86 o 2 4 0 27.40 29.26 0.89 o 3 4 0 219.10 241.75 3.04 o 4 4 0 465.44 492.86 4.47 o 5 4 0 0.27 1.90 1.04 o 6 4 0 168.17 187.72 3.15 o 7 4 0 184.28 175.35 3.16 o 8 4 0 55.89 57.66 1.66 o 9 4 0 19.83 20.51 1.26 o 10 4 0 0.02 0.17 1.58 o 11 4 0 2.07 1.16 1.68 o 12 4 0 7.24 12.07 1.36 o 1 5 0 161.60 173.21 2.90 o 2 5 0 24.35 24.17 1.01 o 3 5 0 6.43 6.60 0.82 o 4 5 0 66.02 77.75 2.27 o 5 5 0 0.72 1.43 1.33 o 6 5 0 20.82 20.37 1.30 o 7 5 0 48.13 48.49 1.58 o 8 5 0 129.68 119.77 3.16 o 9 5 0 262.59 293.06 4.76 o 10 5 0 40.01 40.03 1.65 o 11 5 0 7.51 9.59 1.42 o 0 6 0 447.36 435.89 5.10 o 1 6 0 25.07 30.28 1.43 o 2 6 0 375.98 387.29 4.82 o 3 6 0 91.57 93.75 2.67 o 4 6 0 121.87 119.58 3.03 o 5 6 0 23.78 23.88 1.36 o 6 6 0 60.35 63.36 2.01 o 7 6 0 15.60 15.97 1.32 o 8 6 0 13.15 12.78 1.33 o 9 6 0 14.81 12.88 1.44 o 1 7 0 33.38 28.74 1.61 o 2 7 0 2.76 5.54 1.21 o 3 7 0 0.37 3.89 1.10 o 4 7 0 12.16 9.85 1.30 o 5 7 0 72.50 67.35 2.07 o 6 7 0 0.67 -1.87 1.93 o 7 7 0 0.13 0.80 1.84 o 0 8 0 0.09 -0.36 1.87 o 1 8 0 18.30 21.81 1.71 o 2 8 0 10.21 5.31 1.46 o -13 0 1 40.49 39.78 1.56 o -11 0 1 169.55 162.53 3.22 o -9 0 1 54.65 46.98 1.49 o -7 0 1 1843.62 1828.07 7.70 o -5 0 1 143.21 159.61 1.92 o -3 0 1 586.92 525.58 2.56 o 1 0 1 31.33 31.98 0.61 o 3 0 1 45379.08 42266.18 40.14 o 5 0 1 5824.02 6268.60 13.44 o 7 0 1 1724.70 1663.63 7.77 o 9 0 1 100.10 84.97 2.23 o 11 0 1 21.69 14.09 1.16 o 13 0 1 128.50 142.78 3.74 o -14 1 1 16.25 24.56 1.10 o -13 1 1 213.59 201.44 2.89 o -12 1 1 24.66 26.02 0.93 o -11 1 1 50.48 46.83 1.04 o -10 1 1 8.76 8.19 0.62 o -9 1 1 1005.96 980.01 23.01 o -8 1 1 4.56 4.30 0.47 o -7 1 1 158.95 136.96 4.56 o -6 1 1 351.35 310.41 5.22 o -5 1 1 15.89 11.82 0.66 o -4 1 1 639.70 694.61 23.23 o -3 1 1 295.24 233.22 8.21 o -2 1 1 1544.33 1472.40 84.74 o -1 1 1 252.01 246.16 19.62 o 0 1 1 87.01 100.61 0.97 o 1 1 1 449.57 353.99 10.38 o 2 1 1 3.42 0.80 0.31 o 3 1 1 1515.76 1513.06 42.08 o 4 1 1 1638.66 1733.76 44.12 o 5 1 1 2665.01 2635.52 48.52 o 6 1 1 1030.02 1022.38 16.13 o 7 1 1 160.18 166.52 3.44 o 8 1 1 60.94 56.92 1.10 o 9 1 1 3.54 5.40 0.56 o 10 1 1 0.00 1.38 0.69 o 11 1 1 1.36 -0.57 0.96 o 12 1 1 172.16 174.91 2.68 o 13 1 1 155.79 176.61 2.85 o -14 2 1 50.78 52.01 1.93 o -13 2 1 22.46 23.22 1.38 o -12 2 1 106.63 101.08 2.62 o -11 2 1 1.72 0.26 1.51 o -10 2 1 11.89 10.66 1.13 o -9 2 1 111.58 95.50 2.36 o -8 2 1 113.90 122.34 2.44 o -7 2 1 1491.84 1526.80 7.50 o -6 2 1 68.46 63.43 1.61 o -5 2 1 339.58 319.40 2.99 o -4 2 1 0.59 0.99 0.43 o -3 2 1 1403.13 1531.00 5.60 o -2 2 1 67.03 65.51 1.24 o -1 2 1 14925.80 14490.10 19.55 o 0 2 1 8214.94 8204.96 216.09 o 1 2 1 946.01 926.04 4.01 o 2 2 1 187.81 248.98 2.20 o 3 2 1 711.38 697.50 3.93 o 4 2 1 1383.81 1413.65 6.08 o 5 2 1 706.10 769.12 4.79 o 6 2 1 438.30 406.18 3.78 o 7 2 1 342.35 371.97 3.92 o 8 2 1 32.56 34.75 1.08 o 9 2 1 40.94 42.90 1.40 o 10 2 1 15.66 12.06 1.16 o 11 2 1 23.73 21.39 1.32 o 12 2 1 20.67 17.11 1.32 o 13 2 1 57.72 71.89 2.10 o -13 3 1 25.26 23.57 1.46 o -12 3 1 6.43 7.29 1.17 o -11 3 1 255.17 243.77 4.22 o -10 3 1 298.07 310.49 4.46 o -9 3 1 284.40 275.90 3.97 o -8 3 1 97.58 104.81 2.41 o -7 3 1 413.25 394.05 4.17 o -6 3 1 426.25 436.97 4.09 o -5 3 1 128.73 139.83 2.31 o -4 3 1 2617.33 2802.88 9.40 o -3 3 1 106.39 102.83 1.78 o -2 3 1 599.95 619.72 4.00 o -1 3 1 452.75 511.45 3.58 o 0 3 1 319.77 318.10 9.86 o 1 3 1 1819.73 1972.75 7.18 o 2 3 1 2149.40 2341.50 8.06 o 3 3 1 12.61 9.73 0.62 o 4 3 1 11.21 10.49 0.68 o 5 3 1 3.85 4.57 0.66 o 6 3 1 179.72 180.43 2.85 o 7 3 1 45.30 44.70 1.26 o 8 3 1 157.64 161.63 3.10 o 9 3 1 19.17 16.95 1.16 o 10 3 1 12.49 13.64 1.20 o 11 3 1 7.09 5.14 1.17 o 12 3 1 1.74 1.61 1.67 o -12 4 1 4.72 4.11 1.20 o -11 4 1 1.42 1.69 1.59 o -10 4 1 2.00 1.65 1.56 o -9 4 1 104.91 92.04 2.40 o -8 4 1 4.72 3.31 0.98 o -7 4 1 63.39 67.40 1.86 o -6 4 1 330.22 344.99 4.06 o -5 4 1 156.80 137.50 2.57 o -4 4 1 247.32 260.42 3.28 o -3 4 1 746.47 760.46 5.28 o -2 4 1 1962.90 2062.53 8.55 o -1 4 1 85.35 102.48 2.08 o 0 4 1 771.28 787.17 16.10 o 1 4 1 1670.49 1767.81 7.88 o 2 4 1 335.69 343.54 3.56 o 3 4 1 182.59 197.51 2.83 o 4 4 1 182.55 174.02 2.82 o 5 4 1 86.39 92.56 2.21 o 6 4 1 1.60 1.23 1.17 o 7 4 1 5.29 4.47 0.98 o 8 4 1 3.13 3.00 0.95 o 9 4 1 209.40 222.28 3.99 o 10 4 1 101.12 98.08 2.64 o 11 4 1 0.30 1.79 1.59 o 12 4 1 1.43 -1.60 1.86 o -11 5 1 58.53 60.85 2.02 o -10 5 1 5.17 3.29 1.74 o -9 5 1 99.02 95.79 2.62 o -8 5 1 38.67 37.25 1.49 o -7 5 1 75.94 77.39 2.23 o -6 5 1 227.40 244.96 3.86 o -5 5 1 253.06 247.61 3.75 o -4 5 1 32.58 32.98 1.11 o -3 5 1 0.07 1.65 1.13 o -2 5 1 614.00 626.93 5.37 o -1 5 1 3.01 3.98 0.81 o 0 5 1 34.35 31.14 0.97 o 1 5 1 2.77 2.03 1.25 o 2 5 1 847.49 829.23 6.19 o 3 5 1 108.62 106.70 2.52 o 4 5 1 546.17 548.12 5.37 o 5 5 1 103.52 100.97 2.63 o 6 5 1 648.61 606.67 6.02 o 7 5 1 21.16 22.46 1.37 o 8 5 1 22.99 20.15 1.34 o 9 5 1 161.09 161.46 3.77 o 10 5 1 18.97 14.55 1.44 o -9 6 1 153.41 148.10 3.89 o -8 6 1 26.68 21.99 1.50 o -7 6 1 62.98 66.21 2.10 o -6 6 1 0.54 0.40 1.63 o -5 6 1 114.84 118.84 3.13 o -4 6 1 61.13 60.80 1.86 o -3 6 1 25.04 22.94 1.30 o -2 6 1 47.97 43.54 1.54 o -1 6 1 666.53 706.05 6.36 o 0 6 1 110.90 99.38 1.95 o 1 6 1 286.65 271.37 4.11 o 2 6 1 276.20 259.18 4.12 o 3 6 1 96.32 109.36 2.87 o 4 6 1 142.79 131.58 3.21 o 5 6 1 43.41 41.83 1.63 o 6 6 1 26.63 25.48 1.45 o 7 6 1 56.32 58.13 1.80 o 8 6 1 0.90 -1.73 1.73 o 9 6 1 1.56 0.50 1.93 o -7 7 1 79.72 76.14 2.36 o -6 7 1 0.01 1.43 1.78 o -5 7 1 96.20 106.09 2.83 o -4 7 1 15.65 12.64 1.38 o -3 7 1 108.78 111.84 3.26 o -2 7 1 107.79 110.79 3.25 o -1 7 1 99.50 100.83 2.69 o 0 7 1 124.45 115.79 5.67 o 1 7 1 22.41 16.53 1.41 o 2 7 1 0.00 1.23 1.17 o 3 7 1 22.80 25.85 1.52 o 4 7 1 10.30 9.21 1.29 o 5 7 1 28.37 31.37 1.69 o 6 7 1 1.44 1.97 1.31 o -2 8 1 5.05 5.66 1.36 o -1 8 1 7.21 7.53 1.40 o 0 8 1 127.58 126.21 2.57 o 1 8 1 4.26 1.75 1.93 o -14 0 2 12.35 10.81 1.21 o -12 0 2 83.40 97.96 2.76 o -10 0 2 126.09 113.86 2.60 o -8 0 2 326.46 335.94 3.57 o -6 0 2 3.20 1.76 0.44 o -4 0 2 104.04 69.88 1.20 o -2 0 2 2345.66 2351.42 4.96 o 0 0 2 995.35 892.77 2.37 o 2 0 2 285.16 274.78 1.97 o 4 0 2 4105.88 4417.64 10.47 o 6 0 2 1066.67 1174.34 6.16 o 8 0 2 96.56 92.30 2.18 o 10 0 2 82.16 89.67 2.60 o 12 0 2 4.85 2.05 1.45 o -14 1 2 0.16 -1.23 1.23 o -13 1 2 40.75 41.45 1.17 o -12 1 2 40.32 42.33 1.05 o -11 1 2 94.48 88.74 1.83 o -10 1 2 1507.14 1466.81 20.65 o -9 1 2 67.36 65.88 1.36 o -8 1 2 16.50 16.72 0.55 o -7 1 2 107.36 110.89 1.40 o -6 1 2 1233.48 1109.04 17.49 o -5 1 2 121.26 119.28 4.71 o -4 1 2 451.70 423.92 15.44 o -3 1 2 13587.80 12784.92 689.47 o -2 1 2 161.96 180.06 8.92 o -1 1 2 742.97 668.32 26.14 o 0 1 2 69.13 66.44 0.53 o 1 1 2 2278.88 2242.75 13.26 o 2 1 2 108.82 78.78 0.87 o 3 1 2 607.90 624.42 11.48 o 4 1 2 7857.86 8245.89 101.39 o 5 1 2 497.50 530.12 10.30 o 6 1 2 182.62 206.37 1.91 o 7 1 2 2.25 2.28 0.91 o 8 1 2 15.16 14.74 0.60 o 9 1 2 6.99 7.11 0.66 o 10 1 2 12.21 24.03 0.86 o 11 1 2 7.97 8.54 0.79 o 12 1 2 1.33 0.07 1.09 o 13 1 2 2.19 -0.35 1.27 o -14 2 2 40.33 48.08 1.81 o -13 2 2 8.59 10.97 1.22 o -12 2 2 51.38 51.97 1.64 o -11 2 2 379.64 379.54 4.86 o -10 2 2 46.38 44.13 1.37 o -9 2 2 110.79 119.57 2.58 o -8 2 2 99.37 98.07 2.20 o -7 2 2 257.61 241.11 3.03 o -6 2 2 13.42 18.93 0.72 o -5 2 2 0.69 0.17 0.71 o -4 2 2 88.09 69.79 1.40 o -3 2 2 132.11 114.45 1.63 o -2 2 2 4635.64 5024.24 10.33 o -1 2 2 6167.41 6120.96 11.50 o 0 2 2 9.93 7.90 0.85 o 1 2 2 0.36 -0.53 0.64 o 2 2 2 2974.85 3157.70 8.46 o 3 2 2 285.36 284.89 2.66 o 4 2 2 560.45 616.62 4.14 o 5 2 2 0.42 1.54 0.82 o 6 2 2 23.86 26.78 0.88 o 7 2 2 436.94 411.69 4.23 o 8 2 2 0.94 0.30 1.18 o 9 2 2 90.84 87.97 2.54 o 10 2 2 44.98 41.07 1.45 o 11 2 2 73.70 61.01 1.93 o 12 2 2 45.71 42.46 1.69 o 13 2 2 1.67 3.90 1.24 o -13 3 2 6.00 5.94 1.27 o -12 3 2 229.13 228.51 4.34 o -11 3 2 1.59 2.71 1.47 o -10 3 2 311.46 319.73 4.48 o -9 3 2 163.03 182.70 3.28 o -8 3 2 18.35 20.14 0.96 o -7 3 2 15.68 19.70 0.87 o -6 3 2 139.03 141.18 2.45 o -5 3 2 3924.10 4224.67 12.28 o -4 3 2 55.34 59.30 1.57 o -3 3 2 329.89 382.85 3.29 o -2 3 2 473.14 536.17 3.73 o -1 3 2 2725.28 2898.78 8.82 o 0 3 2 34.29 29.52 0.89 o 1 3 2 1600.09 1739.55 6.86 o 2 3 2 1050.36 1047.23 5.45 o 3 3 2 462.75 455.89 3.77 o 4 3 2 2515.91 2491.69 9.44 o 5 3 2 7.71 11.46 0.81 o 6 3 2 46.99 49.49 1.54 o 7 3 2 221.34 233.51 3.48 o 8 3 2 37.03 31.11 1.27 o 9 3 2 26.08 27.50 1.27 o 10 3 2 9.78 11.11 1.17 o 11 3 2 43.99 41.10 1.64 o 12 3 2 35.78 40.61 1.80 o -13 4 2 0.75 1.61 1.77 o -12 4 2 5.39 4.42 1.25 o -11 4 2 140.13 134.51 3.43 o -10 4 2 4.05 2.15 1.11 o -9 4 2 207.92 207.30 3.71 o -8 4 2 60.55 56.69 1.67 o -7 4 2 24.18 28.59 1.09 o -6 4 2 135.29 141.60 2.70 o -5 4 2 792.23 849.31 5.94 o -4 4 2 51.93 49.24 1.43 o -3 4 2 162.01 200.40 2.80 o -2 4 2 1445.31 1531.73 7.36 o -1 4 2 1199.80 1260.09 6.64 o 0 4 2 2544.20 2616.23 74.79 o 1 4 2 18.83 17.67 0.87 o 2 4 2 607.49 649.80 4.92 o 3 4 2 3.74 3.20 0.68 o 4 4 2 507.00 494.04 4.66 o 5 4 2 19.19 15.78 0.93 o 6 4 2 392.41 393.46 4.59 o 7 4 2 5.90 6.65 1.00 o 8 4 2 11.90 8.78 1.12 o 9 4 2 172.60 182.42 3.87 o 10 4 2 185.07 186.73 4.06 o 11 4 2 0.02 0.27 1.20 o -11 5 2 4.37 5.31 1.27 o -10 5 2 17.87 16.99 1.38 o -9 5 2 3.31 3.19 1.07 o -8 5 2 16.54 15.74 1.30 o -7 5 2 95.42 92.63 2.65 o -6 5 2 59.67 59.74 1.70 o -5 5 2 4.13 2.82 0.94 o -4 5 2 112.28 122.85 2.66 o -3 5 2 159.51 172.84 3.00 o -2 5 2 95.27 91.29 2.30 o -1 5 2 482.16 505.97 4.83 o 0 5 2 0.23 1.93 0.60 o 1 5 2 156.78 158.97 2.87 o 2 5 2 0.00 2.11 0.77 o 3 5 2 18.08 18.22 1.03 o 4 5 2 24.22 24.38 1.21 o 5 5 2 449.72 473.43 5.19 o 6 5 2 192.94 190.72 3.70 o 7 5 2 85.84 91.67 2.41 o 8 5 2 0.07 1.80 1.62 o 9 5 2 5.45 3.27 1.20 o 10 5 2 0.05 -1.40 1.73 o -10 6 2 7.25 7.38 1.38 o -9 6 2 11.40 12.38 1.41 o -8 6 2 4.19 2.98 1.81 o -7 6 2 274.03 274.63 4.61 o -6 6 2 97.57 100.68 2.88 o -5 6 2 72.58 74.92 2.22 o -4 6 2 30.98 32.58 1.41 o -3 6 2 518.27 524.60 5.59 o -2 6 2 94.01 100.94 2.78 o -1 6 2 161.57 159.27 3.30 o 0 6 2 0.42 0.79 1.04 o 1 6 2 138.25 135.06 3.09 o 2 6 2 533.28 528.67 5.70 o 3 6 2 9.30 9.58 1.08 o 4 6 2 63.57 61.00 1.77 o 5 6 2 18.27 15.79 1.26 o 6 6 2 24.24 28.81 1.50 o 7 6 2 0.44 0.52 1.67 o 8 6 2 15.05 14.74 1.42 o -7 7 2 7.90 10.15 1.36 o -6 7 2 50.90 46.53 1.82 o -5 7 2 121.17 122.56 3.44 o -4 7 2 37.07 39.22 1.65 o -3 7 2 93.32 92.32 2.60 o -2 7 2 147.08 152.62 3.57 o -1 7 2 9.21 11.27 1.30 o 0 7 2 5.03 6.07 1.19 o 1 7 2 22.85 18.89 1.40 o 2 7 2 184.76 183.49 3.97 o 3 7 2 39.70 36.32 1.67 o 4 7 2 3.65 3.12 1.72 o 5 7 2 18.58 16.67 1.50 o 6 7 2 70.61 67.93 2.08 o -2 8 2 1.99 3.19 1.35 o -1 8 2 23.62 26.28 1.66 o 0 8 2 73.22 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