#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206130.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_2206130_Fobs loop_ _publ_author_name 'Aarthy, A.' 'Anitha, K.' 'Athimoolam, S.' 'Bahadur, S. Asath' 'Rajaram, R.K.' _publ_section_title ; L-Asparaginium nitrate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2042 _journal_page_last o2044 _journal_volume 61 _journal_year 2005 _space_group_IT_number 1 _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _cell_angle_alpha 96.875 _cell_angle_beta 104.475 _cell_angle_gamma 102.115 _cell_length_a 5.3567 _cell_length_b 8.2321 _cell_length_c 10.1716 _exptl_crystal_F_000 204.00 _reflns_d_resolution_high 0.8421 _[local]_cod_data_source_file bt6674Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' asnnit in P1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 66.97 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz '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 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60.27 59.61 1.36 o 3 3 0 71.57 66.06 1.71 o 4 3 0 35.28 31.98 0.93 o 5 3 0 5.14 4.33 0.57 o -6 4 0 4.73 4.13 0.60 o -5 4 0 3.61 1.11 1.19 o -4 4 0 143.21 132.80 2.59 o -3 4 0 75.32 82.90 1.77 o -2 4 0 183.70 156.37 1.97 o -1 4 0 91.04 85.67 0.97 o 0 4 0 150.50 154.26 2.37 o 1 4 0 16.06 18.89 0.61 o 2 4 0 161.19 147.76 2.20 o 3 4 0 18.26 14.71 0.53 o 4 4 0 24.28 25.26 0.73 o -5 5 0 15.65 15.54 0.69 o -4 5 0 21.35 22.42 0.69 o -3 5 0 3.28 3.20 0.36 o -2 5 0 333.86 298.84 2.91 o -1 5 0 38.37 30.72 1.30 o 0 5 0 61.72 59.45 0.99 o 1 5 0 89.02 125.45 2.16 o 2 5 0 44.44 43.97 1.36 o 3 5 0 49.81 43.46 1.37 o 4 5 0 7.34 6.88 0.57 o -5 6 0 45.67 49.17 1.44 o -4 6 0 9.93 8.80 0.52 o -3 6 0 2.85 3.40 0.39 o -2 6 0 2.35 2.89 0.33 o -1 6 0 55.00 48.51 1.01 o 0 6 0 23.97 26.87 0.59 o 1 6 0 15.45 21.21 0.43 o 2 6 0 59.37 62.30 1.71 o 3 6 0 83.51 85.28 2.51 o -5 7 0 22.21 25.58 0.84 o -4 7 0 3.55 4.52 0.51 o -3 7 0 48.67 44.33 1.31 o -2 7 0 8.29 8.83 0.47 o -1 7 0 22.84 20.07 0.61 o 0 7 0 17.95 16.91 0.51 o 1 7 0 2.76 3.90 0.32 o 2 7 0 16.65 18.84 0.68 o 3 7 0 7.42 8.33 0.64 o -4 8 0 11.57 9.79 0.61 o -3 8 0 5.19 4.32 0.49 o -2 8 0 21.30 20.28 0.65 o -1 8 0 29.02 29.26 0.73 o 0 8 0 2.65 3.47 0.66 o 1 8 0 1.88 3.35 0.34 o 2 8 0 19.65 25.67 0.83 o -3 9 0 0.38 -1.16 1.16 o -2 9 0 3.74 4.79 0.55 o -1 9 0 4.45 5.48 0.38 o 0 9 0 1.36 1.76 0.46 o -1 -9 1 2.93 4.51 0.43 o 0 -9 1 10.56 9.52 0.43 o 1 -9 1 7.99 9.18 0.40 o 2 -9 1 4.45 3.96 0.53 o 3 -9 1 4.76 4.99 0.52 o -2 -8 1 4.38 5.32 0.59 o -1 -8 1 2.14 3.69 0.35 o 0 -8 1 15.69 14.71 0.41 o 1 -8 1 40.46 34.99 0.71 o 2 -8 1 4.55 3.63 0.48 o 3 -8 1 12.80 13.71 0.61 o 4 -8 1 5.22 5.12 0.56 o -3 -7 1 11.38 13.05 0.69 o -2 -7 1 8.28 6.95 0.57 o -1 -7 1 30.72 43.22 1.19 o 0 -7 1 17.50 17.02 0.49 o 1 -7 1 26.78 22.20 0.61 o 2 -7 1 105.74 90.73 2.15 o 3 -7 1 9.27 8.55 0.51 o 4 -7 1 47.88 42.25 1.23 o 5 -7 1 1.04 1.49 1.21 o -3 -6 1 4.17 4.31 0.55 o -2 -6 1 59.99 59.11 1.68 o -1 -6 1 42.28 55.69 1.16 o 0 -6 1 97.85 91.37 1.31 o 1 -6 1 1.39 1.57 0.29 o 2 -6 1 0.24 -0.12 0.73 o 3 -6 1 16.38 12.37 0.51 o 4 -6 1 3.47 3.69 0.51 o 5 -6 1 38.67 36.44 1.15 o -4 -5 1 3.96 4.87 0.56 o -3 -5 1 8.35 7.24 0.53 o -2 -5 1 54.16 48.85 1.31 o -1 -5 1 38.66 52.30 0.99 o 0 -5 1 294.35 274.32 1.90 o 1 -5 1 50.59 52.99 0.91 o 2 -5 1 35.44 35.38 1.07 o 3 -5 1 16.12 16.75 0.52 o 4 -5 1 71.82 66.70 1.77 o 5 -5 1 9.82 12.47 0.65 o -4 -4 1 30.88 27.56 0.77 o -3 -4 1 166.09 162.69 2.69 o -2 -4 1 22.04 22.86 0.69 o -1 -4 1 201.55 238.79 1.69 o 0 -4 1 469.94 442.58 2.07 o 1 -4 1 129.12 112.68 1.15 o 2 -4 1 8.57 7.75 0.31 o 3 -4 1 27.60 36.58 1.00 o 4 -4 1 2.49 1.72 0.44 o 5 -4 1 75.60 76.28 2.11 o -5 -3 1 10.03 8.49 0.57 o -4 -3 1 55.51 50.34 1.61 o -3 -3 1 60.62 52.13 1.47 o -2 -3 1 27.14 23.60 0.72 o -1 -3 1 331.99 336.07 1.72 o 0 -3 1 586.33 546.57 2.02 o 1 -3 1 816.39 771.35 4.02 o 2 -3 1 115.66 197.05 2.09 o 3 -3 1 129.57 114.44 1.93 o 4 -3 1 22.89 19.18 0.63 o 5 -3 1 5.69 7.00 0.56 o -5 -2 1 12.42 11.88 0.61 o -4 -2 1 16.07 16.43 0.55 o -3 -2 1 0.91 0.60 0.77 o -2 -2 1 358.71 337.20 2.53 o -1 -2 1 115.83 105.90 1.01 o 0 -2 1 1173.45 1121.19 2.35 o 1 -2 1 235.27 345.44 107.35 o 2 -2 1 67.56 68.54 1.23 o 3 -2 1 61.03 51.46 1.32 o 4 -2 1 153.65 141.07 2.44 o 5 -2 1 4.79 4.83 0.55 o -5 -1 1 15.69 13.76 0.63 o -4 -1 1 3.20 4.77 0.45 o -3 -1 1 500.41 492.91 3.55 o -2 -1 1 201.55 171.26 1.69 o -1 -1 1 624.25 638.26 7.60 o 0 -1 1 360.57 324.49 0.99 o 1 -1 1 379.19 254.53 113.53 o 2 -1 1 13.66 19.26 0.60 o 3 -1 1 51.31 52.79 1.35 o 4 -1 1 16.13 12.87 0.49 o 5 -1 1 30.92 26.15 0.81 o -6 0 1 1.26 0.87 1.31 o -5 0 1 53.37 48.21 1.39 o -4 0 1 32.92 27.74 0.84 o -3 0 1 109.83 114.49 1.79 o -2 0 1 324.60 597.07 2.91 o -1 0 1 356.02 376.03 8.09 o 0 0 1 14.82 14.05 0.63 o 1 0 1 4485.01 5419.69 2596.69 o 2 0 1 548.76 536.04 3.19 o 3 0 1 577.71 584.22 4.07 o 4 0 1 27.56 28.39 0.84 o 5 0 1 8.99 11.89 0.65 o -6 1 1 3.02 3.19 0.60 o -5 1 1 4.83 -0.32 0.32 o -4 1 1 41.14 37.88 1.12 o -3 1 1 157.74 139.08 1.89 o -2 1 1 92.88 73.66 1.19 o -1 1 1 297.22 265.47 1.06 o 0 1 1 164.39 140.40 0.75 o 1 1 1 764.03 778.14 8.94 o 2 1 1 570.25 1057.11 4.71 o 3 1 1 33.91 44.03 1.17 o 4 1 1 3.49 6.47 0.49 o 5 1 1 0.48 1.11 1.11 o -6 2 1 3.49 2.52 1.29 o -5 2 1 0.56 0.04 1.01 o -4 2 1 133.43 132.31 2.31 o -3 2 1 114.32 107.31 1.75 o -2 2 1 240.38 367.88 2.41 o -1 2 1 843.70 716.07 3.08 o 0 2 1 1136.75 998.29 2.55 o 1 2 1 1061.56 1057.75 2.86 o 2 2 1 23.10 23.32 0.75 o 3 2 1 27.73 25.64 0.77 o 4 2 1 65.44 59.85 1.71 o 5 2 1 1.91 1.16 1.07 o -6 3 1 28.17 28.75 0.84 o -5 3 1 40.95 43.79 1.31 o -4 3 1 43.75 45.07 1.36 o -3 3 1 208.05 209.17 2.44 o -2 3 1 161.86 149.94 1.71 o -1 3 1 109.39 83.93 2.05 o 0 3 1 908.36 799.81 9.65 o 1 3 1 37.76 38.25 0.75 o 2 3 1 353.66 336.80 3.11 o 3 3 1 13.52 12.12 0.51 o 4 3 1 39.67 38.91 1.15 o 5 3 1 9.21 7.41 0.64 o -6 4 1 6.86 6.63 0.63 o -5 4 1 28.30 29.79 0.85 o -4 4 1 7.49 8.63 0.47 o -3 4 1 49.67 47.63 1.32 o -2 4 1 204.91 185.72 2.11 o -1 4 1 213.92 195.39 1.49 o 0 4 1 239.88 223.82 1.54 o 1 4 1 197.63 245.14 7.29 o 2 4 1 87.96 82.52 1.83 o 3 4 1 186.06 176.90 3.01 o 4 4 1 5.15 5.01 0.52 o -5 5 1 8.30 7.71 0.59 o -4 5 1 16.11 16.78 0.56 o -3 5 1 42.73 41.20 1.21 o -2 5 1 282.66 253.40 2.72 o -1 5 1 6.91 5.75 0.23 o 0 5 1 187.33 165.86 2.26 o 1 5 1 147.91 201.05 1.85 o 2 5 1 70.82 69.68 1.88 o 3 5 1 21.99 22.11 0.69 o 4 5 1 0.15 -1.16 1.16 o -5 6 1 17.74 19.78 0.73 o -4 6 1 11.27 10.79 0.55 o -3 6 1 50.24 47.57 1.40 o -2 6 1 13.49 11.25 0.44 o -1 6 1 43.41 41.24 0.76 o 0 6 1 5.34 4.85 0.26 o 1 6 1 2.68 2.70 0.28 o 2 6 1 12.33 12.95 0.57 o 3 6 1 10.11 8.67 0.61 o -5 7 1 12.11 11.35 0.65 o -4 7 1 12.51 13.29 0.60 o -3 7 1 6.11 5.12 0.48 o -2 7 1 80.98 79.49 2.07 o -1 7 1 22.01 20.73 0.41 o 0 7 1 14.28 13.94 0.39 o 1 7 1 35.63 46.01 0.99 o 2 7 1 8.02 10.83 0.61 o -4 8 1 0.50 1.01 1.09 o -3 8 1 4.58 5.28 0.53 o -2 8 1 24.35 19.24 0.67 o -1 8 1 17.29 16.40 0.44 o 0 8 1 5.15 6.63 0.38 o 1 8 1 10.10 12.13 0.49 o -3 9 1 6.00 5.97 0.56 o -2 9 1 9.74 10.35 0.63 o -1 9 1 24.98 23.97 0.53 o 0 9 1 3.53 3.69 0.38 o -1 -9 2 2.96 4.13 0.39 o 0 -9 2 1.45 1.72 0.60 o 1 -9 2 10.79 8.84 0.44 o 2 -9 2 3.25 3.85 0.49 o 3 -9 2 0.90 1.03 1.00 o -2 -8 2 3.31 2.84 0.53 o -1 -8 2 23.45 31.88 0.84 o 0 -8 2 5.09 5.29 0.34 o 1 -8 2 2.20 1.58 0.64 o 2 -8 2 61.65 59.30 1.71 o 3 -8 2 18.47 17.23 0.64 o 4 -8 2 4.49 4.64 0.59 o -3 -7 2 22.23 22.62 0.77 o -2 -7 2 27.74 32.19 0.97 o -1 -7 2 8.14 10.02 0.39 o 0 -7 2 81.11 76.71 2.56 o 1 -7 2 41.46 32.27 0.71 o 2 -7 2 9.18 8.96 0.49 o 3 -7 2 6.37 5.15 0.51 o 4 -7 2 16.42 16.51 0.68 o -4 -6 2 0.00 -0.29 0.29 o -3 -6 2 20.94 19.22 0.67 o -2 -6 2 7.25 5.99 0.47 o -1 -6 2 8.14 9.92 0.46 o 0 -6 2 68.38 65.52 1.13 o 1 -6 2 52.29 50.22 1.03 o 2 -6 2 65.56 65.87 1.73 o 3 -6 2 47.88 44.05 1.33 o 4 -6 2 53.55 53.75 1.56 o 5 -6 2 14.15 11.85 0.71 o -4 -5 2 26.15 26.80 0.77 o -3 -5 2 91.13 88.96 2.29 o -2 -5 2 4.59 4.67 0.39 o -1 -5 2 10.70 14.02 0.89 o 0 -5 2 233.81 217.07 1.74 o 1 -5 2 148.44 145.21 1.49 o 2 -5 2 26.29 30.98 0.92 o 3 -5 2 21.54 18.30 0.55 o 4 -5 2 25.69 28.98 0.84 o 5 -5 2 8.02 8.40 0.64 o -5 -4 2 20.99 17.80 0.72 o -4 -4 2 49.95 42.10 1.19 o -3 -4 2 92.99 92.45 2.11 o -2 -4 2 11.31 15.48 0.44 o -1 -4 2 93.68 99.63 1.13 o 0 -4 2 93.88 100.08 1.85 o 1 -4 2 30.02 24.89 0.55 o 2 -4 2 54.74 55.85 1.36 o 3 -4 2 30.78 43.89 1.21 o 4 -4 2 62.77 56.71 1.64 o 5 -4 2 1.75 2.00 0.52 o -5 -3 2 0.30 1.93 0.97 o -4 -3 2 57.11 56.14 1.60 o -3 -3 2 73.33 63.86 1.61 o -2 -3 2 93.15 90.93 1.56 o -1 -3 2 70.96 65.91 0.86 o 0 -3 2 860.91 842.11 2.89 o 1 -3 2 1067.90 985.05 18.18 o 2 -3 2 187.50 332.93 2.81 o 3 -3 2 5.83 6.08 0.37 o 4 -3 2 55.28 46.69 1.45 o 5 -3 2 14.83 13.45 0.65 o -5 -2 2 27.44 22.47 0.69 o -4 -2 2 24.54 20.31 0.63 o -3 -2 2 193.35 176.82 2.32 o -2 -2 2 357.43 358.16 2.71 o -1 -2 2 59.22 56.68 0.74 o 0 -2 2 653.83 635.59 1.94 o 1 -2 2 1676.15 1577.81 186.08 o 2 -2 2 282.04 464.54 3.07 o 3 -2 2 82.42 70.41 1.56 o 4 -2 2 34.25 29.70 0.88 o 5 -2 2 5.80 6.47 0.57 o -5 -1 2 15.88 15.23 0.63 o -4 -1 2 19.46 16.63 0.51 o -3 -1 2 19.08 17.03 0.55 o -2 -1 2 244.79 243.79 2.13 o -1 -1 2 1033.00 1168.70 13.45 o 0 -1 2 1518.18 1415.57 7.32 o 1 -1 2 177.46 248.04 13.54 o 2 -1 2 144.09 179.21 1.89 o 3 -1 2 64.40 58.87 1.45 o 4 -1 2 30.46 28.91 0.88 o 5 -1 2 7.39 7.36 0.60 o -6 0 2 1.67 2.28 0.61 o -5 0 2 69.33 69.02 1.87 o -4 0 2 13.81 16.18 0.51 o -3 0 2 0.39 -0.51 0.63 o -2 0 2 360.05 412.62 2.63 o -1 0 2 1892.17 2011.96 52.49 o 0 0 2 9.41 9.12 0.35 o 1 0 2 154.50 209.17 49.99 o 2 0 2 174.58 361.19 2.79 o 3 0 2 54.35 90.86 1.80 o 4 0 2 23.09 22.28 0.68 o 5 0 2 45.35 38.07 1.19 o -6 1 2 0.92 -0.11 1.31 o -5 1 2 17.84 -0.23 0.23 o -4 1 2 12.35 14.59 0.52 o -3 1 2 279.03 348.42 2.91 o -2 1 2 936.36 1027.76 4.01 o -1 1 2 3184.12 2988.47 11.77 o 0 1 2 741.65 710.15 8.07 o 1 1 2 558.21 538.29 15.32 o 2 1 2 51.85 65.73 1.36 o 3 1 2 42.58 74.18 1.73 o 4 1 2 19.90 18.60 0.64 o 5 1 2 6.81 5.07 0.59 o -6 2 2 26.98 28.26 0.89 o -5 2 2 20.38 15.30 0.64 o -4 2 2 75.99 74.30 1.87 o -3 2 2 28.46 27.36 0.84 o -2 2 2 419.21 402.66 2.60 o -1 2 2 2889.53 2655.73 15.06 o 0 2 2 150.86 147.66 1.25 o 1 2 2 253.94 268.48 5.43 o 2 2 2 299.78 277.05 2.83 o 3 2 2 96.33 80.34 1.89 o 4 2 2 69.20 66.53 1.85 o 5 2 2 0.01 0.40 1.09 o -6 3 2 7.43 6.07 0.63 o -5 3 2 74.74 76.50 2.28 o -4 3 2 10.40 7.83 0.43 o -3 3 2 65.21 61.73 1.36 o -2 3 2 48.78 44.85 1.04 o -1 3 2 543.76 454.60 6.28 o 0 3 2 20.49 20.62 0.44 o 1 3 2 63.92 79.14 1.43 o 2 3 2 121.31 115.72 2.08 o 3 3 2 83.46 79.46 2.11 o 4 3 2 11.53 10.08 0.60 o -6 4 2 2.90 2.37 0.59 o -5 4 2 74.97 71.36 1.95 o -4 4 2 13.80 12.45 0.52 o -3 4 2 107.31 84.61 1.67 o -2 4 2 4.11 4.59 0.31 o -1 4 2 72.43 67.70 0.92 o 0 4 2 20.04 18.65 0.41 o 1 4 2 48.66 62.40 1.05 o 2 4 2 42.46 38.64 1.11 o 3 4 2 97.96 88.85 2.37 o 4 4 2 36.12 31.16 1.00 o -6 5 2 8.28 9.33 0.67 o -5 5 2 8.31 7.52 0.57 o -4 5 2 51.07 50.99 1.48 o -3 5 2 63.77 61.34 1.56 o -2 5 2 230.62 202.86 2.47 o -1 5 2 14.87 16.10 0.48 o 0 5 2 77.19 66.46 1.09 o 1 5 2 25.10 31.25 0.81 o 2 5 2 18.12 18.18 0.59 o 3 5 2 3.80 3.89 0.52 o -5 6 2 18.62 18.39 0.68 o -4 6 2 23.94 22.22 0.65 o -3 6 2 8.21 8.59 0.47 o -2 6 2 19.61 18.46 0.57 o -1 6 2 142.78 134.10 1.89 o 0 6 2 4.28 3.78 0.39 o 1 6 2 11.91 14.25 1.01 o 2 6 2 12.38 14.34 0.61 o 3 6 2 2.72 1.80 0.55 o -5 7 2 8.15 7.61 0.60 o -4 7 2 1.54 1.56 0.49 o -3 7 2 27.28 26.50 0.84 o -2 7 2 29.45 28.87 0.83 o -1 7 2 61.65 56.70 1.11 o 0 7 2 5.01 5.77 0.39 o 1 7 2 10.90 12.91 0.60 o 2 7 2 58.74 62.66 1.79 o -4 8 2 8.08 7.95 0.57 o -3 8 2 3.77 3.45 0.52 o -2 8 2 0.82 0.91 0.96 o -1 8 2 5.40 5.20 0.37 o 0 8 2 10.59 9.39 0.73 o 1 8 2 11.26 16.08 0.48 o -3 9 2 2.81 3.23 0.55 o -2 9 2 2.84 3.95 0.55 o -1 9 2 0.00 -1.07 1.07 o -1 -9 3 32.51 37.86 0.81 o 0 -9 3 12.55 15.34 1.41 o 1 -9 3 25.92 24.86 1.17 o 2 -9 3 5.53 4.76 0.53 o 3 -9 3 1.23 -0.68 1.17 o -2 -8 3 1.14 0.64 1.17 o -1 -8 3 21.07 23.85 0.90 o 0 -8 3 27.39 27.04 0.57 o 1 -8 3 6.00 5.42 0.34 o 2 -8 3 13.11 13.76 0.61 o 3 -8 3 23.06 22.88 0.73 o 4 -8 3 5.60 5.73 0.60 o -3 -7 3 7.79 7.29 0.61 o -2 -7 3 3.62 3.44 0.48 o -1 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