#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:31:19 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180719 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/37/2003723.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_2003723_Fobs loop_ _publ_author_name 'Dunitz, J. D.' 'Schweizer, W. B.' _publ_section_title ; Anhydrous DL-Glutamic Acid ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1377 _journal_page_last 1379 _journal_volume 51 _journal_year 1995 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _exptl_crystal_F_000 312.00 _cod_data_source_file se1069sup2.hkl _cod_data_source_block DLGLAC #BEGIN Tags that were not found in dictionaries: _shelx_title ' DLGLAC' _shelx_refln_list_code 4 _shelx_f_calc_maximum 93.49 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 14.27 12.02 2.06 o 4 0 0 528.06 578.21 11.67 o 1 1 0 20.98 15.11 1.37 o 2 1 0 1819.83 1802.00 20.95 o 3 1 0 161.94 171.68 3.78 o 4 1 0 38.32 38.46 3.43 o 5 1 0 170.54 129.10 5.49 o 7 1 0 20.37 22.66 4.81 o 0 2 0 241.91 219.75 4.46 o 1 2 0 112.84 106.78 2.40 o 2 2 0 43.16 48.41 2.75 o 3 2 0 4.46 9.61 2.40 o 5 2 0 14.17 20.60 3.43 o 7 2 0 83.97 87.90 6.18 o 1 3 0 54.68 59.06 2.40 o 2 3 0 834.69 779.42 15.11 o 3 3 0 277.52 282.24 5.84 o 4 3 0 316.95 307.64 6.18 o 5 3 0 36.41 40.86 4.12 o 6 3 0 176.94 180.60 6.52 o 7 3 0 21.75 21.29 5.15 o 1 4 0 1610.61 1549.96 19.23 o 2 4 0 520.68 564.13 11.33 o 3 4 0 16.19 15.11 2.75 o 4 4 0 204.35 198.46 5.49 o 5 4 0 173.57 166.53 5.84 o 2 5 0 410.48 460.44 8.93 o 3 5 0 328.64 335.11 6.87 o 4 5 0 55.56 63.52 4.12 o 6 5 0 40.28 40.52 4.81 o 0 6 0 668.95 735.81 14.08 o 1 6 0 572.32 635.90 12.36 o 2 6 0 150.92 150.73 3.78 o 3 6 0 12.68 12.36 3.09 o 4 6 0 558.49 549.71 10.99 o 5 6 0 382.31 365.33 8.24 o 2 7 0 19.76 20.60 2.75 o 3 7 0 64.79 80.00 4.12 o 4 7 0 263.49 238.63 6.52 o 5 7 0 45.17 44.98 4.81 o 0 8 0 574.46 562.07 10.99 o 1 8 0 14.76 10.30 2.75 o 2 8 0 31.61 35.37 3.09 o 5 8 0 61.75 58.37 5.15 o 1 9 0 185.78 176.48 5.15 o 2 9 0 23.24 23.69 3.43 o 3 9 0 48.19 52.88 4.12 o 4 9 0 102.90 108.16 5.15 o 0 10 0 1356.76 1406.39 25.41 o 1 10 0 71.95 77.60 4.12 o 2 10 0 67.92 71.76 4.12 o 3 10 0 184.57 173.05 5.84 o 4 10 0 42.09 30.90 4.46 o 5 10 0 62.80 65.58 5.49 o 1 11 0 56.95 65.24 4.12 o 2 11 0 183.11 172.71 5.84 o 3 11 0 206.01 168.59 6.18 o 4 11 0 45.56 48.07 4.81 o 0 12 0 27.92 23.69 3.78 o 1 12 0 107.58 103.35 5.15 o 3 12 0 40.67 39.83 4.46 o 4 12 0 7.62 14.42 4.12 o 1 13 0 74.30 64.89 5.15 o 4 13 0 99.60 110.22 6.52 o 0 14 0 51.82 51.85 4.81 o 2 14 0 166.50 169.62 6.87 o 1 16 0 52.04 53.56 5.49 o 2 16 0 19.39 21.63 5.15 o -7 0 1 52.46 50.47 5.15 o -5 0 1 516.70 526.02 10.64 o -3 0 1 872.27 952.13 18.88 o -1 0 1 10.43 14.76 1.72 o 1 0 1 3676.58 3818.99 24.38 o 3 0 1 42.60 36.40 2.75 o 5 0 1 677.70 658.21 13.05 o -6 1 1 134.87 116.74 5.84 o -3 1 1 52.73 57.68 3.09 o -2 1 1 893.67 843.29 14.42 o -1 1 1 129.08 134.94 2.75 o 0 1 1 20.78 25.75 1.03 o 1 1 1 856.40 848.11 12.36 o 2 1 1 83.37 119.49 3.09 o 3 1 1 498.70 543.19 10.99 o 4 1 1 76.73 71.76 4.12 o 6 1 1 24.19 23.00 4.46 o -7 2 1 15.02 15.45 5.15 o -5 2 1 25.84 33.31 3.78 o -4 2 1 396.15 380.78 6.87 o -3 2 1 1201.41 1287.60 21.98 o -1 2 1 4815.90 4733.33 27.13 o 1 2 1 127.83 158.63 3.09 o 3 2 1 1818.11 1956.82 28.50 o 7 2 1 20.48 24.72 5.49 o -4 3 1 62.62 65.92 4.12 o -3 3 1 86.49 92.36 3.43 o -2 3 1 1084.20 1179.79 18.20 o -1 3 1 4933.06 4847.20 30.56 o 0 3 1 267.99 267.82 3.78 o 1 3 1 595.87 554.87 10.64 o 2 3 1 61.21 52.19 2.40 o 3 3 1 600.38 613.92 12.02 o 5 3 1 84.42 82.40 4.46 o 6 3 1 31.52 32.62 4.81 o -5 4 1 128.54 121.55 5.15 o -4 4 1 359.54 344.38 6.87 o -3 4 1 80.84 71.76 3.43 o -2 4 1 30.50 26.09 2.40 o -1 4 1 496.29 479.33 9.61 o 0 4 1 160.01 208.76 3.43 o 1 4 1 1018.35 1069.91 16.82 o 3 4 1 72.82 64.21 3.43 o 4 4 1 692.34 638.98 13.05 o 6 4 1 65.81 67.98 5.15 o -5 5 1 141.50 143.52 5.49 o -4 5 1 34.40 28.84 3.78 o -3 5 1 46.36 38.11 3.09 o -2 5 1 74.27 75.19 3.09 o -1 5 1 6107.78 6352.91 41.89 o 0 5 1 162.88 157.94 2.40 o 1 5 1 531.73 558.30 10.99 o 2 5 1 558.49 571.69 11.67 o 3 5 1 33.02 39.14 3.43 o 4 5 1 95.10 97.51 4.81 o 5 5 1 95.75 91.68 5.15 o -5 6 1 41.08 45.32 4.46 o -4 6 1 159.43 165.50 5.15 o -3 6 1 291.50 289.79 5.84 o -2 6 1 58.84 61.12 3.09 o 0 6 1 276.16 237.60 4.46 o 1 6 1 1073.88 1150.60 20.60 o 2 6 1 61.41 68.67 3.09 o 3 6 1 74.08 67.64 4.12 o 5 6 1 68.42 72.10 4.81 o -5 7 1 101.15 103.35 5.49 o -4 7 1 35.56 38.11 3.78 o -2 7 1 63.71 63.86 3.43 o -1 7 1 71.93 82.06 3.09 o 0 7 1 300.17 316.23 6.18 o 1 7 1 567.57 558.64 10.99 o 2 7 1 67.68 62.83 3.43 o 5 7 1 58.94 60.77 4.81 o -6 8 1 85.67 91.33 5.84 o -4 8 1 65.40 54.25 4.12 o -3 8 1 188.81 157.94 5.15 o -2 8 1 485.59 494.77 10.30 o -1 8 1 558.38 561.73 11.33 o 0 8 1 706.19 725.17 10.30 o 1 8 1 63.17 75.54 3.43 o 3 8 1 686.40 660.27 13.39 o 4 8 1 110.53 110.56 4.81 o 5 8 1 53.67 56.31 5.15 o -6 9 1 65.22 71.42 5.49 o -4 9 1 41.13 41.89 4.12 o -3 9 1 181.44 183.01 5.49 o -1 9 1 50.73 49.44 3.43 o 0 9 1 5.80 10.99 3.09 o 2 9 1 24.93 20.60 3.43 o 3 9 1 70.33 78.97 4.46 o 4 9 1 35.20 37.77 4.46 o 5 9 1 73.96 75.54 5.49 o 6 9 1 18.12 20.60 5.15 o -5 10 1 128.30 127.04 6.52 o -2 10 1 21.29 19.23 3.43 o 0 10 1 164.95 150.05 6.18 o 1 10 1 52.90 54.94 4.12 o 2 10 1 44.05 41.20 4.12 o 4 10 1 36.34 32.62 4.46 o 5 10 1 17.31 16.82 4.81 o -3 11 1 56.29 60.09 4.46 o -2 11 1 32.06 27.81 3.78 o -1 11 1 97.06 78.63 4.46 o 0 11 1 535.30 524.99 14.42 o 3 11 1 159.39 164.81 6.18 o 4 11 1 73.12 70.04 5.15 o -5 12 1 21.88 26.44 4.81 o -4 12 1 45.08 46.01 4.81 o -3 12 1 25.60 22.66 4.46 o -2 12 1 57.32 49.44 4.46 o 0 12 1 65.98 68.67 5.15 o 1 12 1 64.36 71.76 4.46 o 2 12 1 34.72 28.50 4.46 o 3 12 1 70.81 82.75 5.15 o 5 12 1 15.88 20.94 5.15 o -1 13 1 57.89 63.18 4.81 o 0 13 1 61.32 66.61 3.43 o 1 13 1 61.18 67.98 4.81 o 2 13 1 70.66 59.74 5.15 o -4 14 1 133.83 134.25 7.21 o -3 14 1 56.14 53.56 5.49 o -2 14 1 58.74 60.43 4.81 o -1 14 1 39.15 40.52 4.46 o 0 14 1 108.08 99.92 4.12 o 2 14 1 24.40 19.91 4.46 o 3 14 1 25.65 18.54 5.15 o 4 14 1 96.73 100.95 6.87 o -2 15 1 3.78 11.33 3.78 o -1 15 1 72.33 85.84 5.49 o 1 15 1 174.18 173.74 7.21 o -2 16 1 24.76 24.38 5.15 o 1 16 1 39.34 34.34 5.15 o -4 0 2 566.11 609.45 12.36 o 0 0 2 8740.78 8095.30 35.38 o 2 0 2 339.80 406.87 7.90 o 4 0 2 13.85 16.82 3.43 o -5 1 2 60.47 53.22 4.46 o -4 1 2 32.06 39.14 3.78 o -3 1 2 140.20 144.21 3.78 o -2 1 2 503.51 536.67 11.33 o -1 1 2 1391.76 1546.19 16.83 o 0 1 2 1350.15 1348.76 10.99 o 1 1 2 57.54 67.98 2.40 o 2 1 2 740.44 802.08 14.76 o 3 1 2 85.38 74.16 3.43 o 4 1 2 42.40 42.23 3.78 o 6 1 2 16.50 18.20 4.46 o -6 2 2 115.06 100.95 5.84 o -5 2 2 38.95 38.46 4.12 o -4 2 2 35.81 38.80 3.43 o -3 2 2 551.24 516.75 10.64 o -2 2 2 1127.36 1131.72 18.20 o -1 2 2 1280.09 1288.65 16.48 o 0 2 2 1035.07 999.88 9.96 o 1 2 2 220.19 270.22 5.49 o 2 2 2 698.00 712.81 14.42 o 3 2 2 65.87 73.48 3.43 o 4 2 2 27.16 24.72 3.78 o 5 2 2 59.44 55.62 4.12 o -6 3 2 14.69 13.73 4.12 o -4 3 2 606.63 591.94 12.02 o -2 3 2 811.09 834.36 16.48 o -1 3 2 857.25 887.93 14.76 o 0 3 2 2026.00 2126.16 15.45 o 1 3 2 65.02 73.48 2.75 o 2 3 2 957.31 1029.73 19.91 o 3 3 2 113.02 109.87 3.78 o 4 3 2 47.74 50.13 4.12 o -6 4 2 67.86 74.51 5.15 o -3 4 2 66.77 75.88 3.43 o -2 4 2 45.04 47.73 2.75 o -1 4 2 491.71 508.51 9.96 o 0 4 2 1340.05 1463.42 13.73 o 1 4 2 48.11 59.06 2.75 o 2 4 2 73.67 79.66 3.43 o 4 4 2 582.06 575.81 12.02 o 5 4 2 159.30 155.54 5.84 o -6 5 2 87.42 89.27 5.49 o -4 5 2 561.74 540.78 11.33 o -3 5 2 109.69 110.22 4.12 o -2 5 2 191.11 199.14 4.12 o -1 5 2 38.13 41.55 2.40 o 0 5 2 37.80 46.01 1.72 o 2 5 2 106.83 111.25 3.78 o 3 5 2 103.00 115.37 4.46 o 4 5 2 519.57 508.16 10.64 o 6 5 2 106.83 110.90 6.18 o -6 6 2 51.63 59.40 5.15 o -5 6 2 250.82 253.05 6.87 o -4 6 2 365.63 344.04 6.87 o -3 6 2 107.96 105.75 4.12 o 0 6 2 724.60 761.91 10.64 o 1 6 2 55.38 63.86 3.09 o 2 6 2 355.72 422.33 8.58 o 3 6 2 187.96 188.50 5.15 o 4 6 2 132.34 126.01 5.15 o 5 6 2 19.12 19.91 4.12 o 6 6 2 2.22 14.42 4.46 o -4 7 2 294.40 289.10 6.87 o -2 7 2 17.34 24.03 3.09 o -1 7 2 76.25 84.12 3.43 o 1 7 2 792.08 821.65 16.14 o 2 7 2 18.85 14.76 3.09 o 3 7 2 68.32 63.86 4.12 o 5 7 2 19.42 23.00 4.12 o -4 8 2 59.60 56.65 4.12 o -2 8 2 831.75 819.93 16.48 o 0 8 2 398.95 402.75 8.24 o 1 8 2 66.78 73.13 3.78 o 2 8 2 102.56 92.36 4.12 o 3 8 2 333.08 295.28 6.87 o -5 9 2 108.75 109.87 5.84 o -4 9 2 146.89 134.59 5.49 o 0 9 2 17.52 17.51 2.40 o 1 9 2 180.56 202.23 5.49 o 2 9 2 28.07 26.78 3.78 o 3 9 2 101.58 83.43 4.81 o 4 9 2 17.15 18.20 4.12 o -6 10 2 73.36 83.43 6.52 o -5 10 2 54.61 54.94 4.81 o -4 10 2 12.63 14.42 4.12 o -3 10 2 38.66 46.70 4.12 o -1 10 2 337.28 309.36 6.87 o 0 10 2 640.72 607.74 8.58 o 1 10 2 135.04 134.94 5.15 o 2 10 2 110.29 113.31 4.81 o 1 11 2 275.12 277.09 6.87 o 2 11 2 92.60 78.28 4.81 o -5 12 2 25.36 31.93 5.15 o -4 12 2 23.01 27.81 4.46 o -1 12 2 615.93 622.50 12.02 o 0 12 2 89.13 84.12 4.12 o 2 12 2 31.23 37.08 4.46 o 4 12 2 31.51 39.14 4.81 o -3 13 2 22.52 22.32 4.46 o -2 13 2 9.19 15.11 3.78 o -1 13 2 44.34 41.55 4.46 o 0 13 2 14.79 17.85 2.75 o 2 13 2 86.09 81.03 5.49 o 3 13 2 82.25 74.16 5.49 o 4 13 2 75.21 77.94 6.52 o -1 14 2 67.26 70.73 4.81 o 2 14 2 83.40 89.27 5.84 o 1 15 2 19.35 18.20 4.46 o -2 16 2 150.42 150.39 7.90 o 0 16 2 11.05 12.36 4.12 o -7 0 3 17.14 26.78 4.81 o -5 0 3 508.43 480.35 9.96 o -1 0 3 476.51 485.16 9.61 o 1 0 3 2365.93 2412.86 26.78 o 3 0 3 108.45 108.16 4.46 o 5 0 3 196.78 218.72 6.87 o -5 1 3 298.95 289.45 6.87 o -4 1 3 17.35 16.48 3.43 o -3 1 3 47.37 51.50 3.09 o -2 1 3 233.72 255.11 5.15 o -1 1 3 5638.23 5659.96 37.09 o 0 1 3 40.54 40.86 1.72 o 1 1 3 116.56 119.14 3.09 o 2 1 3 229.88 238.29 4.81 o 3 1 3 102.11 132.19 4.46 o 4 1 3 114.40 115.02 4.81 o 6 1 3 50.34 60.09 5.49 o -7 2 3 45.55 46.35 5.49 o -6 2 3 54.37 53.22 5.15 o -5 2 3 31.70 35.71 4.12 o -4 2 3 113.69 128.41 4.81 o -3 2 3 43.46 54.94 3.09 o -2 2 3 53.07 46.70 2.75 o -1 2 3 1079.80 1078.84 17.51 o 0 2 3 694.07 723.80 10.30 o 2 2 3 9.93 9.96 2.40 o 3 2 3 522.55 537.01 10.99 o 4 2 3 41.72 31.93 3.78 o -6 3 3 73.62 80.34 5.15 o -5 3 3 79.43 79.66 4.81 o -4 3 3 23.49 29.18 3.43 o -3 3 3 50.85 51.85 3.43 o -1 3 3 2217.76 2213.70 25.07 o 1 3 3 259.41 271.94 5.15 o 2 3 3 21.24 21.63 2.75 o 3 3 3 39.22 46.70 3.43 o 4 3 3 52.46 44.29 4.12 o 5 3 3 69.12 70.73 4.81 o -3 4 3 140.01 127.38 4.12 o -2 4 3 996.54 1040.72 20.26 o -1 4 3 384.26 432.63 8.93 o 0 4 3 90.99 97.17 2.06 o 1 4 3 418.44 427.82 8.58 o 2 4 3 130.06 140.77 4.12 o 3 4 3 52.96 47.73 3.78 o 4 4 3 183.36 163.44 5.84 o 5 4 3 18.25 19.57 4.12 o -5 5 3 337.75 326.53 7.55 o -4 5 3 132.24 124.29 4.81 o -3 5 3 162.62 166.87 4.81 o -2 5 3 262.53 259.92 5.15 o -1 5 3 1616.23 1661.53 24.38 o 0 5 3 86.67 80.00 3.09 o 2 5 3 16.69 17.51 2.75 o 3 5 3 27.18 29.53 3.43 o 4 5 3 35.25 35.71 4.12 o -4 6 3 60.50 65.58 4.46 o -3 6 3 52.45 45.67 4.12 o -2 6 3 74.98 77.25 3.43 o -1 6 3 260.68 295.28 6.18 o 0 6 3 557.46 574.43 8.24 o 1 6 3 242.43 246.53 5.15 o 2 6 3 31.04 28.15 3.43 o 3 6 3 109.24 117.77 4.81 o 4 6 3 74.30 73.48 4.46 o -6 7 3 21.54 26.09 4.46 o -2 7 3 6.59 10.64 3.09 o -1 7 3 137.51 129.44 4.12 o 0 7 3 118.96 116.05 2.75 o 1 7 3 106.95 105.75 4.12 o 2 7 3 155.51 168.93 5.15 o 4 7 3 404.31 392.45 8.58 o -6 8 3 17.96 17.17 4.81 o -4 8 3 63.52 60.77 4.46 o -2 8 3 21.60 18.54 3.43 o 2 8 3 57.38 69.70 4.12 o 3 8 3 329.16 308.67 7.21 o -3 9 3 75.86 85.84 4.46 o -2 9 3 18.25 24.03 3.43 o -1 9 3 121.04 113.99 4.81 o 0 9 3 27.02 32.62 2.40 o 1 9 3 69.35 67.30 4.46 o 3 9 3 17.49 18.88 3.78 o -6 10 3 22.84 25.41 5.49 o -5 10 3 285.70 313.14 8.58 o -2 10 3 143.59 143.86 5.49 o -1 10 3 308.31 282.92 6.52 o 2 10 3 260.60 245.84 6.87 o 3 10 3 134.16 133.56 5.84 o 4 10 3 54.95 50.82 5.15 o 5 10 3 49.04 49.10 5.49 o -5 11 3 34.71 36.74 5.15 o -4 11 3 21.61 22.32 4.46 o -3 11 3 102.01 96.14 5.15 o -1 11 3 196.51 191.59 5.84 o 0 11 3 246.84 238.97 7.90 o 2 11 3 121.27 120.86 5.84 o 3 11 3 18.94 19.23 4.12 o -5 12 3 34.27 36.05 5.49 o -2 12 3 24.48 27.47 4.12 o -1 12 3 62.34 54.94 4.46 o 0 12 3 82.56 80.69 3.43 o 1 12 3 166.51 160.69 6.18 o 2 12 3 181.82 169.96 6.52 o 3 12 3 54.15 54.94 5.15 o -4 13 3 11.62 17.17 4.81 o -3 13 3 258.17 267.13 7.90 o -2 13 3 13.72 18.20 4.12 o -1 13 3 208.20 203.61 6.52 o 0 13 3 46.91 48.41 3.43 o 1 13 3 19.30 30.56 4.46 o 2 13 3 9.93 16.82 4.12 o 3 13 3 22.72 29.53 4.81 o -4 14 3 14.10 19.91 5.15 o -3 14 3 13.16 21.29 4.46 o -1 14 3 16.19 14.08 4.46 o 1 14 3 78.50 69.01 5.49 o 3 14 3 16.14 18.20 5.15 o -3 15 3 101.81 110.22 6.87 o 0 16 3 83.89 80.00 4.46 o -4 0 4 11.70 12.70 3.78 o -2 0 4 44.29 34.34 3.09 o 0 0 4 154.22 134.94 3.43 o 2 0 4 16.88 10.99 2.75 o 4 0 4 121.99 108.84 5.15 o 6 0 4 51.76 60.77 5.49 o -6 1 4 76.81 82.06 5.49 o -4 1 4 19.08 15.79 3.78 o -2 1 4 104.67 110.56 3.43 o -1 1 4 19.43 16.82 2.40 o 0 1 4 43.41 40.52 1.72 o 1 1 4 75.61 90.99 3.43 o 2 1 4 180.64 180.60 4.81 o 3 1 4 478.23 476.23 9.61 o 4 1 4 248.35 231.08 6.52 o -6 2 4 155.33 147.98 6.52 o -3 2 4 744.85 756.41 14.76 o -2 2 4 2124.26 2081.82 28.16 o -1 2 4 0.75 8.93 2.40 o 0 2 4 507.20 531.86 14.42 o 1 2 4 229.83 248.24 5.15 o 2 2 4 89.35 93.74 4.12 o 3 2 4 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