#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/85/2218501.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_2218501_Fobs loop_ _publ_author_name 'Bambagiotti-Alberti, Massimo' 'Bartolucci, Gianluca' 'Bruni, Bruno' 'Coran, Silvia A.' 'Di Vaira, Massimo' _publ_section_title ; Diisopropyl{2-[2-(2-oxopyrrolidin-1-yl)acetamido]ethyl}ammonium hydrogen sulfate ; _journal_coeditor_code PV2084 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1160 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 72.165 _cell_angle_beta 89.394 _cell_angle_gamma 89.509 _cell_length_a 6.7834 _cell_length_b 11.1755 _cell_length_c 12.9012 _exptl_crystal_F_000 396.00 _reflns_d_resolution_high 0.8074 _[local]_cod_data_source_file pv2084Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' prami ExcalPX Ultra CuKa 170 K P-1 0208' _shelx_refln_list_code 4 _shelx_F_calc_maximum 123.19 _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' 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 0 586.02 532.41 1.97 o 2 0 0 626.56 627.98 3.02 o 3 0 0 503.81 495.10 6.53 o 4 0 0 1272.19 1338.58 8.83 o 5 0 0 362.76 316.62 4.74 o 6 0 0 131.86 120.79 1.75 o 7 0 0 7.46 7.43 0.47 o -8 1 0 1.34 1.32 0.25 o -7 1 0 114.18 113.52 6.74 o -6 1 0 468.15 471.09 3.79 o -5 1 0 0.65 0.98 0.39 o -4 1 0 137.12 143.67 1.45 o -3 1 0 21.45 27.84 0.88 o -2 1 0 822.10 819.38 14.17 o -1 1 0 1411.62 1327.30 17.56 o 1 1 0 10.35 5.54 0.31 o 2 1 0 77.77 63.08 1.19 o 3 1 0 47.60 54.46 1.71 o 4 1 0 51.34 54.77 0.75 o 5 1 0 14.34 16.21 1.01 o 6 1 0 187.99 184.80 2.02 o 7 1 0 186.61 188.80 1.29 o -8 2 0 21.04 15.75 0.44 o -7 2 0 44.55 52.00 5.14 o -6 2 0 253.83 269.13 2.35 o -5 2 0 885.15 867.09 4.67 o -4 2 0 583.41 501.69 1.86 o -3 2 0 882.57 682.14 1.98 o -2 2 0 234.60 230.95 2.77 o 1 2 0 1885.88 1925.88 17.79 o 2 2 0 2.97 2.05 0.33 o 3 2 0 133.02 171.20 3.08 o 4 2 0 140.93 147.98 4.20 o 5 2 0 5.16 5.05 0.28 o 6 2 0 60.58 58.72 1.07 o 7 2 0 42.33 41.46 0.71 o -7 3 0 100.13 100.18 2.15 o -6 3 0 189.26 225.49 2.08 o -5 3 0 977.70 936.90 4.07 o -4 3 0 108.28 86.64 1.13 o -2 3 0 137.88 149.35 2.28 o -1 3 0 1091.87 1171.55 3.60 o 1 3 0 164.51 130.41 1.20 o 2 3 0 362.98 378.09 2.23 o 3 3 0 24.49 22.29 2.03 o 4 3 0 7.21 8.89 0.55 o 5 3 0 211.05 188.62 1.16 o 6 3 0 228.29 221.74 1.55 o 7 3 0 148.98 151.69 1.26 o -7 4 0 65.84 56.23 5.05 o -6 4 0 933.22 948.76 2.76 o -5 4 0 65.80 60.10 1.10 o -4 4 0 0.19 0.06 0.35 o -2 4 0 8.38 13.75 0.50 o -1 4 0 167.25 189.81 1.44 o 0 4 0 2.65 8.16 0.36 o 1 4 0 339.98 355.62 1.96 o 2 4 0 16.02 9.33 1.29 o 3 4 0 32.00 21.43 1.74 o 4 4 0 329.26 304.50 1.99 o 5 4 0 356.28 348.64 3.63 o 6 4 0 260.09 260.48 1.74 o 7 4 0 3.08 2.56 0.19 o -7 5 0 96.62 76.75 2.25 o -6 5 0 131.01 138.14 0.91 o -5 5 0 356.79 360.91 3.76 o -4 5 0 136.40 155.52 2.72 o -3 5 0 23.68 29.74 0.94 o -2 5 0 157.65 183.21 2.03 o -1 5 0 171.36 217.58 2.06 o 0 5 0 285.24 430.57 2.91 o 1 5 0 166.01 187.93 3.19 o 2 5 0 0.77 12.81 1.37 o 3 5 0 0.43 0.97 0.18 o 4 5 0 382.53 371.07 6.54 o 5 5 0 16.53 15.05 0.47 o 6 5 0 28.04 31.62 0.66 o 7 5 0 7.50 5.36 0.52 o -7 6 0 94.48 58.66 1.81 o -6 6 0 95.29 96.07 2.86 o -5 6 0 614.26 632.25 3.15 o -4 6 0 130.17 134.69 1.48 o -3 6 0 289.42 293.74 2.00 o -2 6 0 3.73 6.14 0.43 o -1 6 0 95.58 119.72 1.77 o 0 6 0 411.50 536.49 3.67 o 1 6 0 539.14 568.34 6.21 o 2 6 0 76.30 74.74 0.66 o 3 6 0 2.70 4.36 0.27 o 4 6 0 95.63 96.28 2.03 o 5 6 0 606.13 619.18 3.93 o 6 6 0 46.68 47.32 0.77 o 7 6 0 7.26 4.26 0.28 o -6 7 0 217.00 202.93 5.52 o -5 7 0 190.29 197.46 1.75 o -4 7 0 17.43 17.74 0.64 o -3 7 0 0.53 0.89 0.36 o -2 7 0 40.69 42.94 0.87 o -1 7 0 9.34 7.77 0.36 o 0 7 0 49.13 42.78 0.46 o 1 7 0 49.68 58.20 0.82 o 2 7 0 76.20 85.23 1.14 o 3 7 0 1012.74 1005.53 3.44 o 4 7 0 3.87 4.29 0.37 o 5 7 0 345.86 370.07 2.15 o 6 7 0 26.98 25.86 0.45 o 7 7 0 5.51 3.12 0.18 o -6 8 0 66.26 65.14 0.99 o -5 8 0 93.55 92.41 1.95 o -4 8 0 71.18 71.92 1.14 o -3 8 0 35.83 33.63 0.84 o -2 8 0 6.86 7.89 0.52 o -1 8 0 541.52 545.05 8.41 o 0 8 0 3.69 3.44 0.35 o 1 8 0 337.07 313.10 1.91 o 2 8 0 1.92 12.62 0.40 o 3 8 0 717.68 760.27 3.11 o 4 8 0 153.75 161.41 0.99 o 5 8 0 36.13 46.27 0.61 o 6 8 0 68.64 62.85 2.38 o -6 9 0 27.93 22.68 0.49 o -5 9 0 68.21 59.79 4.74 o -4 9 0 47.49 53.41 0.75 o -3 9 0 102.87 112.63 1.45 o -2 9 0 197.14 197.32 2.00 o -1 9 0 19.64 16.32 0.42 o 0 9 0 495.76 509.08 2.46 o 1 9 0 64.11 68.80 0.98 o 2 9 0 99.74 97.37 1.79 o 3 9 0 167.45 191.37 1.05 o 4 9 0 42.39 42.24 1.55 o 5 9 0 4.50 3.64 0.31 o 6 9 0 5.32 4.37 0.20 o -5 10 0 5.67 4.87 0.33 o -4 10 0 36.24 37.97 0.93 o -3 10 0 24.25 24.22 0.54 o -2 10 0 154.02 151.45 3.64 o -1 10 0 583.52 653.16 27.46 o 0 10 0 72.83 84.45 1.26 o 1 10 0 2.52 6.19 0.35 o 2 10 0 244.98 281.44 1.95 o 3 10 0 620.25 719.30 8.15 o 4 10 0 11.27 11.09 0.26 o 5 10 0 2.18 1.75 0.18 o -4 11 0 205.21 152.88 13.88 o -3 11 0 131.69 130.07 6.99 o -2 11 0 65.42 53.10 0.89 o -1 11 0 134.97 144.02 1.59 o 0 11 0 24.91 21.98 0.43 o 1 11 0 0.80 1.59 0.21 o 2 11 0 101.49 119.20 1.09 o 3 11 0 20.81 28.45 1.12 o 4 11 0 6.08 6.43 0.39 o -3 12 0 69.36 55.97 0.82 o -2 12 0 273.74 255.33 1.96 o -1 12 0 3.44 3.33 0.40 o 0 12 0 95.43 91.57 1.25 o 1 12 0 27.68 28.16 0.45 o 2 12 0 31.74 32.35 0.84 o 3 12 0 27.17 23.34 1.65 o -1 13 0 29.59 24.74 0.53 o -3 -12 1 11.97 9.67 0.32 o -2 -12 1 32.57 25.50 2.91 o -1 -12 1 191.75 183.38 2.78 o 0 -12 1 27.44 27.53 1.52 o 1 -12 1 16.14 16.42 0.57 o 2 -12 1 1.40 2.22 0.32 o -4 -11 1 133.79 109.45 3.16 o -3 -11 1 23.44 21.96 1.66 o -2 -11 1 0.28 2.04 0.38 o -1 -11 1 0.97 5.15 0.26 o 0 -11 1 60.40 53.65 1.26 o 1 -11 1 2.16 3.18 0.47 o 2 -11 1 33.70 38.54 0.94 o 3 -11 1 13.65 14.94 0.95 o 4 -11 1 19.85 13.84 0.38 o -4 -10 1 16.31 16.20 0.45 o -3 -10 1 10.61 12.49 0.35 o -2 -10 1 243.36 254.36 6.52 o -1 -10 1 270.46 297.56 1.49 o 0 -10 1 2.83 5.07 0.40 o 1 -10 1 0.07 2.27 0.42 o 2 -10 1 87.38 88.74 1.28 o 3 -10 1 283.47 301.30 4.75 o 4 -10 1 14.02 12.81 2.62 o 5 -10 1 46.54 40.56 0.65 o -5 -9 1 36.31 37.01 2.47 o -4 -9 1 137.46 149.23 1.04 o -3 -9 1 46.57 49.20 0.71 o -2 -9 1 124.50 130.35 2.16 o -1 -9 1 230.04 241.31 1.80 o 0 -9 1 300.42 335.14 2.47 o 1 -9 1 13.52 23.69 0.75 o 2 -9 1 5.49 14.12 3.15 o 3 -9 1 331.80 349.54 2.03 o 4 -9 1 627.95 612.11 12.33 o 5 -9 1 52.95 58.56 1.01 o -6 -8 1 156.95 144.09 4.98 o -5 -8 1 20.29 23.02 0.42 o -4 -8 1 89.67 102.96 0.88 o -3 -8 1 297.42 299.50 1.55 o -2 -8 1 792.49 831.44 2.62 o -1 -8 1 56.90 89.85 1.52 o 0 -8 1 15.48 9.58 0.43 o 1 -8 1 10.29 9.59 0.41 o 2 -8 1 301.82 286.96 2.24 o 3 -8 1 444.01 465.94 2.77 o 4 -8 1 5.60 5.39 0.64 o 5 -8 1 138.59 157.51 1.88 o 6 -8 1 38.69 33.97 0.70 o -6 -7 1 13.62 12.82 0.35 o -5 -7 1 1.07 2.19 0.25 o -4 -7 1 58.26 58.88 0.73 o -3 -7 1 3.27 6.25 0.34 o -2 -7 1 727.36 708.72 2.84 o -1 -7 1 221.95 203.83 1.09 o 0 -7 1 27.95 39.69 0.58 o 1 -7 1 21.44 18.12 0.45 o 2 -7 1 25.47 29.74 0.74 o 3 -7 1 0.92 3.95 0.42 o 4 -7 1 362.67 383.70 2.41 o 5 -7 1 2.29 2.02 0.35 o 6 -7 1 1.43 1.41 0.31 o -7 -6 1 69.30 54.01 1.08 o -6 -6 1 28.17 22.44 0.65 o -5 -6 1 134.81 141.07 1.64 o -4 -6 1 160.91 164.47 1.39 o -3 -6 1 427.45 410.78 1.66 o -2 -6 1 120.52 121.78 0.86 o -1 -6 1 207.83 206.77 3.71 o 1 -6 1 66.80 65.64 0.91 o 2 -6 1 8.88 10.08 0.49 o 3 -6 1 13.87 12.58 0.53 o 4 -6 1 2328.30 2367.21 5.76 o 5 -6 1 24.66 30.22 0.74 o 6 -6 1 5.11 3.78 0.42 o 7 -6 1 30.74 16.40 1.20 o -7 -5 1 163.78 150.86 7.76 o -6 -5 1 118.03 131.95 1.02 o -5 -5 1 0.14 0.75 0.26 o -4 -5 1 72.19 67.23 0.97 o -3 -5 1 178.33 167.17 0.99 o -2 -5 1 676.44 752.73 7.54 o -1 -5 1 18.40 40.56 1.78 o 0 -5 1 860.62 1091.08 4.83 o 1 -5 1 712.02 775.84 3.95 o 2 -5 1 23.60 18.82 0.76 o 3 -5 1 147.26 124.56 0.90 o 4 -5 1 78.11 62.98 2.09 o 5 -5 1 0.51 1.15 0.27 o 6 -5 1 55.04 59.94 1.19 o -7 -4 1 1.43 2.14 0.22 o -6 -4 1 3.11 3.82 0.29 o -5 -4 1 29.88 26.75 0.75 o -4 -4 1 174.09 159.45 1.44 o -3 -4 1 12.32 9.97 0.48 o -2 -4 1 952.80 972.03 7.76 o -1 -4 1 461.44 428.01 11.16 o 0 -4 1 541.08 601.01 27.92 o 1 -4 1 347.88 401.97 2.50 o 2 -4 1 651.27 748.62 3.64 o 3 -4 1 1.84 5.67 0.53 o 4 -4 1 924.07 931.49 3.51 o 5 -4 1 108.58 102.09 2.17 o 6 -4 1 1.18 1.93 0.46 o 7 -4 1 41.34 30.83 1.70 o -7 -3 1 1.17 1.54 0.27 o -6 -3 1 1.92 2.08 0.59 o -5 -3 1 196.89 185.80 1.22 o -4 -3 1 33.78 31.51 0.66 o -3 -3 1 70.62 78.60 2.29 o -2 -3 1 5.79 1.48 0.53 o -1 -3 1 742.72 829.40 7.19 o 0 -3 1 51.30 163.48 1.41 o 1 -3 1 396.47 342.29 2.03 o 2 -3 1 62.75 68.12 1.74 o 4 -3 1 952.15 940.77 3.43 o 5 -3 1 4.47 5.03 0.47 o 6 -3 1 102.60 90.45 1.68 o 7 -3 1 0.68 1.10 0.91 o 8 -3 1 49.13 40.36 0.61 o -7 -2 1 70.49 72.61 0.75 o -6 -2 1 282.43 285.42 1.44 o -5 -2 1 0.80 0.73 0.24 o -4 -2 1 6.09 5.04 0.27 o -3 -2 1 31.44 27.11 0.75 o -2 -2 1 2263.37 2186.88 9.65 o -1 -2 1 1774.51 1817.34 23.03 o 0 -2 1 115.60 108.47 1.04 o 1 -2 1 744.86 709.07 9.38 o 2 -2 1 3036.40 3077.01 9.67 o 4 -2 1 61.02 77.01 0.73 o 5 -2 1 0.74 1.52 0.20 o 6 -2 1 295.98 301.94 2.30 o 7 -2 1 120.62 127.98 1.54 o 8 -2 1 0.35 0.57 0.20 o -8 -1 1 3.38 2.44 0.30 o -7 -1 1 113.34 110.80 1.11 o -6 -1 1 0.87 1.03 0.39 o -5 -1 1 44.04 36.23 0.67 o -4 -1 1 26.80 27.23 0.57 o -3 -1 1 12.93 17.57 1.16 o -2 -1 1 550.99 580.93 2.33 o -1 -1 1 5544.31 4991.55 82.70 o 0 -1 1 1115.10 873.58 30.85 o 1 -1 1 467.98 551.62 2.71 o 2 -1 1 4774.60 4541.75 42.79 o 3 -1 1 219.02 230.40 6.68 o 5 -1 1 140.95 134.16 0.90 o 6 -1 1 62.73 60.56 0.82 o 7 -1 1 5.02 4.84 1.08 o 8 -1 1 79.58 58.00 8.41 o -8 0 1 88.78 71.11 0.81 o -7 0 1 12.87 15.45 0.48 o -6 0 1 108.86 104.70 1.30 o -5 0 1 270.15 250.12 1.64 o -4 0 1 1406.31 1386.08 23.86 o -3 0 1 118.98 139.03 2.61 o -2 0 1 811.06 756.29 11.80 o -1 0 1 919.90 904.24 2.73 o 2 0 1 1829.05 1755.24 29.75 o 3 0 1 578.82 625.73 4.90 o 4 0 1 589.35 687.86 6.06 o 5 0 1 12.61 14.74 0.52 o 6 0 1 477.37 464.69 2.17 o 7 0 1 76.10 80.78 3.79 o -8 1 1 0.19 0.10 0.25 o -7 1 1 15.21 14.03 1.86 o -6 1 1 337.41 330.72 1.52 o -5 1 1 340.44 276.91 1.68 o -4 1 1 3.50 6.69 1.83 o -3 1 1 129.32 150.39 2.60 o -2 1 1 2784.46 2579.32 10.43 o -1 1 1 127.61 77.45 0.58 o 0 1 1 816.74 672.23 6.94 o 1 1 1 12.11 15.29 0.35 o 2 1 1 2202.04 2178.08 15.55 o 3 1 1 3.39 9.43 0.38 o 4 1 1 169.34 198.99 1.30 o 5 1 1 307.96 315.41 1.38 o 6 1 1 4.82 5.57 0.35 o 7 1 1 239.10 247.29 1.49 o -7 2 1 0.12 0.20 0.26 o -6 2 1 9.55 9.35 0.62 o -5 2 1 568.09 504.69 1.79 o -4 2 1 2292.49 2143.45 15.31 o -2 2 1 415.83 414.41 1.77 o -1 2 1 2967.87 2956.32 62.30 o 0 2 1 763.31 944.98 10.69 o 1 2 1 2241.24 2032.55 11.48 o 2 2 1 291.33 282.09 2.37 o 3 2 1 65.45 63.94 1.90 o 4 2 1 55.54 59.67 0.70 o 5 2 1 367.46 328.19 3.36 o 6 2 1 402.39 425.31 1.67 o 7 2 1 26.41 25.61 1.22 o -7 3 1 64.82 68.87 7.75 o -6 3 1 98.04 108.71 1.54 o -5 3 1 44.42 35.50 0.91 o -4 3 1 163.11 158.65 1.56 o -2 3 1 717.83 819.00 3.28 o -1 3 1 26.10 30.03 0.88 o 0 3 1 3645.47 3701.72 35.45 o 1 3 1 1687.81 1808.79 16.76 o 2 3 1 122.75 105.10 1.01 o 3 3 1 151.81 162.24 4.77 o 4 3 1 101.47 97.73 1.55 o 5 3 1 41.91 42.67 0.68 o 6 3 1 103.10 104.18 1.49 o 7 3 1 249.59 235.38 1.51 o -7 4 1 14.64 15.49 0.39 o -6 4 1 94.45 87.32 5.19 o -5 4 1 1294.26 1241.12 4.86 o -4 4 1 306.49 281.47 2.10 o -2 4 1 3.29 7.47 0.71 o -1 4 1 15.62 8.99 0.51 o 0 4 1 847.06 797.08 3.06 o 1 4 1 266.92 287.75 6.13 o 2 4 1 494.69 565.54 38.73 o 3 4 1 378.01 386.70 5.33 o 4 4 1 216.13 217.58 3.02 o 5 4 1 19.69 20.38 0.46 o 6 4 1 51.47 46.16 2.43 o 7 4 1 264.79 244.12 4.34 o -7 5 1 23.64 20.82 3.92 o -6 5 1 50.07 40.71 0.99 o -5 5 1 17.26 18.75 0.72 o -4 5 1 348.20 311.67 2.24 o -3 5 1 1.59 0.61 0.36 o -2 5 1 1037.32 1171.53 4.99 o -1 5 1 137.87 157.26 1.73 o 0 5 1 0.68 1.94 0.34 o 1 5 1 396.46 411.06 12.95 o 2 5 1 984.31 928.42 7.63 o 3 5 1 15.21 15.90 0.46 o 4 5 1 29.11 21.82 0.99 o 5 5 1 74.15 75.56 0.81 o 6 5 1 227.78 249.85 2.18 o 7 5 1 10.93 7.29 0.27 o -7 6 1 24.67 13.22 1.16 o -6 6 1 4.23 4.22 0.46 o -5 6 1 727.05 707.83 8.74 o -4 6 1 14.51 13.64 1.45 o -3 6 1 65.78 61.39 1.88 o -2 6 1 475.53 504.00 2.44 o -1 6 1 290.21 373.43 2.97 o 0 6 1 654.31 805.81 4.36 o 1 6 1 318.23 472.16 5.44 o 2 6 1 185.55 187.99 1.19 o 3 6 1 28.18 29.07 0.47 o 4 6 1 247.46 247.19 3.81 o 5 6 1 141.48 139.63 1.43 o 6 6 1 64.66 67.65 1.80 o 7 6 1 7.54 5.61 0.31 o -6 7 1 36.05 31.67 0.91 o -5 7 1 39.06 38.22 0.88 o -4 7 1 7.25 5.23 0.51 o -3 7 1 27.44 24.51 0.71 o -2 7 1 78.92 75.47 1.09 o -1 7 1 77.72 91.73 1.62 o 0 7 1 102.86 89.17 0.84 o 1 7 1 7.91 10.14 1.65 o 2 7 1 70.85 71.14 0.94 o 3 7 1 61.03 75.17 0.66 o 4 7 1 47.34 50.69 0.67 o 5 7 1 2.61 3.99 0.43 o 6 7 1 1.33 1.50 0.22 o 7 7 1 58.26 42.87 1.09 o -6 8 1 0.09 0.62 0.19 o -5 8 1 36.49 39.71 0.84 o -4 8 1 67.48 76.95 1.21 o -3 8 1 494.31 482.79 2.93 o -2 8 1 61.56 59.83 1.08 o -1 8 1 4.21 6.25 0.31 o 0 8 1 371.82 398.33 2.34 o 1 8 1 1522.55 1507.65 14.86 o 2 8 1 18.49 16.72 0.45 o 3 8 1 4.29 22.54 0.63 o 4 8 1 27.24 26.79 0.55 o 5 8 1 547.36 607.16 3.85 o 6 8 1 55.02 63.94 0.92 o -6 9 1 5.86 4.31 0.30 o -5 9 1 79.56 81.59 1.99 o -4 9 1 37.73 40.37 0.88 o -3 9 1 95.60 96.62 1.39 o -2 9 1 45.67 47.10 1.03 o -1 9 1 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