#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/04/2200427.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_2200427_Fobs loop_ _publ_author_name 'Subha Nandhini, M.' 'Krishnakumar, R. V.' 'Natarajan, S.' _publ_section_title ; DL-Alaninium oxalate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o666 _journal_page_last o668 _journal_volume 57 _journal_year 2001 _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 90.00 _cell_angle_beta 94.483 _cell_angle_gamma 90.00 _cell_length_a 5.6619 _cell_length_b 7.3416 _cell_length_c 19.1566 _exptl_crystal_F_000 376.00 _reflns_d_resolution_high 0.8416 _[local]_cod_data_source_file cf6092Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DL-ALANINIUM OXALATE' _shelx_refln_list_code 4 _shelx_f_calc_maximum 111.27 _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 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3 6 0 2.31 3.63 1.60 o 4 6 0 19.14 19.69 1.44 o 1 7 0 12.94 15.21 1.12 o 2 7 0 26.13 27.76 1.45 o 3 7 0 18.24 20.53 1.42 o 0 8 0 0.00 1.53 1.32 o 1 8 0 15.56 15.85 1.34 o 2 8 0 4.87 6.79 1.04 o -5 0 1 378.82 361.68 6.19 o -3 0 1 474.46 459.93 5.10 o -1 0 1 9.69 33.65 0.87 o 1 0 1 2.23 16.20 0.45 o 3 0 1 543.15 547.80 5.57 o 5 0 1 3.51 5.09 0.90 o -6 1 1 29.26 31.15 1.68 o -5 1 1 130.58 111.51 3.30 o -4 1 1 22.87 21.57 1.10 o -3 1 1 118.25 139.67 2.96 o -2 1 1 238.81 213.90 2.93 o -1 1 1 598.16 540.46 3.51 o 0 1 1 1698.23 1486.38 12.02 o 1 1 1 9459.10 9976.82 58.97 o 2 1 1 2024.96 2032.73 9.11 o 3 1 1 22.88 22.39 0.83 o 4 1 1 363.33 363.20 5.48 o 5 1 1 57.43 53.13 1.64 o 6 1 1 13.38 12.83 1.34 o -6 2 1 7.59 11.82 1.16 o -5 2 1 45.94 36.92 1.52 o -4 2 1 1.78 1.29 1.16 o -3 2 1 67.24 57.13 1.79 o -2 2 1 1275.62 1407.91 8.02 o -1 2 1 2904.56 2893.82 9.58 o 0 2 1 1902.70 1711.50 9.17 o 1 2 1 455.68 459.19 3.76 o 2 2 1 243.45 210.90 3.09 o 3 2 1 25.19 17.64 0.89 o 4 2 1 0.03 -1.11 1.11 o 5 2 1 4.38 1.67 1.42 o 6 2 1 1.52 2.77 1.58 o -6 3 1 4.10 5.64 1.72 o -5 3 1 188.47 180.73 4.71 o -4 3 1 33.89 33.07 1.37 o -3 3 1 230.72 224.59 4.12 o -2 3 1 118.04 117.02 2.71 o -1 3 1 2.77 0.40 0.57 o 0 3 1 347.01 280.91 2.52 o 1 3 1 1.43 5.20 0.48 o 2 3 1 37.96 43.91 1.32 o 3 3 1 2.27 2.09 0.97 o 4 3 1 211.82 219.11 4.81 o 5 3 1 122.20 123.84 3.48 o 6 3 1 0.31 2.62 1.64 o -5 4 1 0.29 -0.35 1.00 o -4 4 1 4.28 3.85 1.50 o -3 4 1 43.19 51.14 1.61 o -2 4 1 472.06 486.86 5.80 o -1 4 1 201.05 187.63 3.43 o 0 4 1 474.47 464.19 3.62 o 1 4 1 70.31 73.36 1.93 o 2 4 1 201.52 193.29 3.83 o 3 4 1 1.47 2.27 1.17 o 4 4 1 42.38 42.59 1.55 o 5 4 1 2.10 3.15 1.57 o -5 5 1 41.66 38.76 1.79 o -4 5 1 34.57 40.81 1.60 o -3 5 1 1.86 0.75 0.99 o -2 5 1 7.20 9.96 0.91 o -1 5 1 0.24 -0.07 0.43 o 0 5 1 73.13 78.21 1.60 o 1 5 1 123.79 148.81 3.51 o 2 5 1 96.29 89.59 2.60 o 3 5 1 2.93 4.44 1.34 o 4 5 1 181.13 191.12 5.19 o 5 5 1 13.77 11.73 1.29 o -4 6 1 0.00 0.89 1.16 o -3 6 1 28.94 28.56 1.40 o -2 6 1 159.91 135.98 3.94 o -1 6 1 48.41 49.45 1.58 o 0 6 1 178.09 166.71 2.91 o 1 6 1 1.38 1.44 1.11 o 2 6 1 2.07 3.22 1.46 o 3 6 1 30.67 33.43 1.52 o 4 6 1 2.09 2.68 1.57 o -4 7 1 6.11 5.09 1.64 o -3 7 1 0.41 2.44 1.37 o -2 7 1 44.01 40.17 1.66 o -1 7 1 17.82 17.64 1.31 o 0 7 1 3.23 3.19 1.00 o 1 7 1 1.52 4.02 1.36 o 2 7 1 0.29 -0.69 1.18 o 3 7 1 20.62 23.22 1.45 o -2 8 1 15.64 13.28 1.32 o -1 8 1 0.17 -0.64 1.08 o 0 8 1 20.15 17.36 0.94 o 1 8 1 2.53 2.46 1.59 o 2 8 1 1.04 0.41 1.09 o -6 0 2 115.02 131.17 3.87 o -4 0 2 244.68 227.60 4.34 o -2 0 2 80.11 84.15 1.95 o 0 0 2 239.65 291.02 1.21 o 2 0 2 1321.46 1163.76 6.44 o 4 0 2 536.74 498.30 6.43 o 6 0 2 6.91 4.87 1.88 o -6 1 2 11.94 10.60 1.26 o -5 1 2 4.64 5.73 1.02 o -4 1 2 113.56 110.59 3.15 o -3 1 2 45.88 47.46 1.47 o -2 1 2 391.07 391.19 3.97 o -1 1 2 40.59 25.96 0.77 o 0 1 2 191.75 186.93 3.68 o 1 1 2 78.64 55.30 1.30 o 2 1 2 9614.31 10293.79 76.90 o 3 1 2 83.40 89.36 2.48 o 4 1 2 125.03 114.44 3.21 o 5 1 2 4.01 3.63 1.43 o 6 1 2 14.72 18.39 1.39 o -6 2 2 8.03 6.96 1.15 o -5 2 2 212.90 191.68 5.02 o -4 2 2 736.02 731.32 8.13 o -3 2 2 600.63 599.99 6.13 o -2 2 2 240.30 242.34 3.51 o -1 2 2 206.60 182.04 2.53 o 0 2 2 5079.02 4861.43 35.13 o 1 2 2 446.43 414.27 3.82 o 2 2 2 1256.45 1258.01 7.58 o 3 2 2 268.40 305.51 4.59 o 4 2 2 20.48 22.21 1.12 o 5 2 2 37.16 40.97 1.60 o 6 2 2 2.19 -1.29 1.39 o -6 3 2 0.41 0.28 0.97 o -5 3 2 0.13 1.12 1.20 o -4 3 2 87.15 90.41 2.74 o -3 3 2 1.75 1.39 0.99 o -2 3 2 0.95 2.74 0.81 o -1 3 2 58.64 50.89 1.43 o 0 3 2 2743.80 2649.51 25.75 o 1 3 2 13.02 22.27 0.71 o 2 3 2 2735.47 2732.28 12.54 o 3 3 2 0.00 1.55 0.87 o 4 3 2 46.75 35.26 1.41 o 5 3 2 64.68 56.93 1.89 o 6 3 2 1.17 -1.57 1.57 o -5 4 2 79.14 79.35 2.34 o -4 4 2 36.26 37.29 1.53 o -3 4 2 345.36 342.69 5.56 o -2 4 2 781.73 746.61 7.19 o -1 4 2 8.72 7.53 0.65 o 0 4 2 118.43 96.69 1.74 o 1 4 2 3.06 1.34 0.93 o 2 4 2 2.07 3.71 1.16 o 3 4 2 1.29 3.75 1.21 o 4 4 2 88.27 92.33 2.64 o 5 4 2 68.76 72.70 2.13 o -5 5 2 0.97 0.40 1.14 o -4 5 2 6.65 5.26 1.69 o -3 5 2 4.95 6.66 0.90 o -2 5 2 17.48 21.28 1.09 o -1 5 2 102.10 99.82 2.62 o 0 5 2 32.90 42.96 1.60 o 1 5 2 1.25 2.58 1.16 o 2 5 2 73.77 64.53 1.91 o 3 5 2 6.83 4.18 1.38 o 4 5 2 65.76 74.53 2.38 o 5 5 2 52.70 60.08 2.13 o -4 6 2 48.21 45.66 1.86 o -3 6 2 42.00 40.73 1.59 o -2 6 2 15.32 17.12 1.19 o -1 6 2 15.02 18.01 1.17 o 0 6 2 149.43 142.33 2.74 o 1 6 2 86.37 82.74 2.39 o 2 6 2 0.14 -0.78 1.05 o 3 6 2 15.74 14.83 1.20 o 4 6 2 4.47 8.23 1.11 o -3 7 2 0.30 1.04 1.31 o -2 7 2 19.72 18.55 1.34 o -1 7 2 54.64 63.92 1.90 o 0 7 2 0.50 0.95 0.82 o 1 7 2 28.61 31.51 1.47 o 2 7 2 0.02 0.58 1.07 o 3 7 2 8.22 7.53 1.13 o -2 8 2 21.91 20.82 1.54 o -1 8 2 5.73 7.77 1.08 o 0 8 2 0.81 0.01 0.06 o 1 8 2 0.88 -0.39 1.02 o 2 8 2 0.59 -1.42 1.42 o -5 0 3 1250.26 1294.76 11.73 o -3 0 3 530.75 557.74 5.62 o -1 0 3 1953.41 2115.59 25.73 o 1 0 3 3753.91 3616.87 34.82 o 3 0 3 824.99 856.31 6.97 o 5 0 3 0.11 -0.30 0.81 o -6 1 3 69.88 70.90 2.11 o -5 1 3 148.42 157.00 4.39 o -4 1 3 293.87 281.68 4.83 o -3 1 3 129.99 166.74 3.23 o -2 1 3 950.82 950.43 6.20 o -1 1 3 58.98 79.84 1.56 o 0 1 3 20.34 24.58 0.53 o 1 1 3 3390.33 3280.85 35.18 o 2 1 3 150.93 182.02 2.87 o 3 1 3 159.16 164.68 3.21 o 4 1 3 85.81 88.53 2.59 o 5 1 3 0.00 3.68 1.37 o 6 1 3 0.72 2.58 1.46 o -6 2 3 17.15 19.47 1.54 o -5 2 3 786.74 815.59 9.66 o -4 2 3 76.18 75.08 2.17 o -3 2 3 0.17 0.62 0.80 o -2 2 3 64.12 56.75 1.60 o -1 2 3 432.25 407.54 3.80 o 0 2 3 842.82 830.45 5.07 o 1 2 3 6.85 8.60 0.51 o 2 2 3 2.43 1.75 0.50 o 3 2 3 946.62 984.64 8.26 o 4 2 3 0.84 1.17 1.09 o 5 2 3 63.22 51.95 1.71 o 6 2 3 36.15 38.76 1.71 o -6 3 3 0.53 2.48 1.48 o -5 3 3 0.40 3.35 1.58 o -4 3 3 0.25 1.43 1.12 o -3 3 3 3.88 5.94 0.82 o -2 3 3 234.72 225.41 3.76 o -1 3 3 350.76 359.27 4.27 o 0 3 3 485.23 467.61 3.26 o 1 3 3 46.68 40.34 1.19 o 2 3 3 700.53 629.75 6.29 o 3 3 3 126.17 109.55 3.14 o 4 3 3 78.75 71.54 2.11 o 5 3 3 9.53 7.91 0.98 o 6 3 3 5.09 2.80 1.78 o -5 4 3 165.45 152.79 4.02 o -4 4 3 0.81 2.40 1.22 o -3 4 3 8.75 13.55 1.01 o -2 4 3 69.39 70.39 2.20 o -1 4 3 15.34 14.02 0.75 o 0 4 3 313.08 279.36 5.23 o 1 4 3 17.03 17.64 0.79 o 2 4 3 49.17 52.13 1.54 o 3 4 3 83.33 82.51 2.27 o 4 4 3 6.81 3.73 1.69 o 5 4 3 1.26 4.57 1.50 o -5 5 3 27.28 36.83 1.75 o -4 5 3 44.54 47.02 1.72 o -3 5 3 3.40 3.83 1.47 o -2 5 3 288.98 276.42 5.20 o -1 5 3 81.33 71.86 2.12 o 0 5 3 14.60 16.44 0.79 o 1 5 3 19.89 18.76 0.97 o 2 5 3 0.13 0.41 0.78 o 3 5 3 18.06 16.61 1.12 o 4 5 3 0.69 0.91 1.27 o 5 5 3 4.92 7.95 1.16 o -4 6 3 2.79 0.64 1.13 o -3 6 3 30.09 32.92 1.58 o -2 6 3 0.59 -1.38 1.38 o -1 6 3 49.38 39.86 1.42 o 0 6 3 1.89 0.61 1.25 o 1 6 3 40.45 40.34 1.43 o 2 6 3 9.60 10.24 1.00 o 3 6 3 0.32 2.46 1.33 o 4 6 3 20.76 20.25 1.52 o -3 7 3 12.58 9.88 1.26 o -2 7 3 4.46 2.60 1.55 o -1 7 3 50.98 51.95 1.80 o 0 7 3 50.15 41.18 1.16 o 1 7 3 24.28 22.21 1.36 o 2 7 3 11.39 9.11 1.09 o 3 7 3 0.58 -0.64 1.12 o -2 8 3 6.10 8.96 1.20 o -1 8 3 4.82 5.70 1.67 o 0 8 3 5.59 4.17 1.16 o 1 8 3 4.27 0.79 1.36 o 2 8 3 0.36 0.28 0.92 o -6 0 4 18.20 20.48 1.53 o -4 0 4 1056.35 1076.25 9.46 o -2 0 4 1002.73 1069.13 6.57 o 0 0 4 2739.82 2912.83 69.86 o 2 0 4 9935.58 11049.84 82.34 o 4 0 4 6.53 17.33 1.04 o 6 0 4 19.31 14.73 1.34 o -6 1 4 1.63 3.88 1.72 o -5 1 4 3.29 4.10 1.62 o -4 1 4 331.99 329.61 5.45 o -3 1 4 1.25 0.30 0.65 o -2 1 4 1859.56 1870.58 9.27 o -1 1 4 10.13 13.05 0.54 o 0 1 4 3427.00 3297.26 35.00 o 1 1 4 3.75 1.66 0.63 o 2 1 4 171.56 206.62 3.24 o 3 1 4 76.88 78.48 2.10 o 4 1 4 59.33 72.17 2.13 o 5 1 4 9.53 8.45 0.98 o 6 1 4 57.97 48.67 1.92 o -6 2 4 30.18 28.43 1.60 o -5 2 4 8.95 9.69 1.17 o -4 2 4 12.90 11.82 1.03 o -3 2 4 4.72 5.58 0.68 o -2 2 4 130.83 110.38 2.50 o -1 2 4 158.37 161.57 2.54 o 0 2 4 1016.66 1006.12 7.18 o 1 2 4 184.57 178.07 2.67 o 2 2 4 875.15 915.49 6.83 o 3 2 4 15.14 19.42 0.94 o 4 2 4 477.36 477.82 6.57 o 5 2 4 50.64 50.69 1.69 o 6 2 4 40.06 38.99 1.80 o -6 3 4 6.01 5.94 1.80 o -5 3 4 15.20 14.54 1.24 o -4 3 4 160.58 150.20 3.98 o -3 3 4 180.16 180.10 3.86 o -2 3 4 18.94 14.92 0.77 o -1 3 4 1875.07 1880.12 9.83 o 0 3 4 611.57 607.24 3.71 o 1 3 4 0.00 2.05 0.73 o 2 3 4 253.77 237.02 3.85 o 3 3 4 112.69 121.09 3.30 o 4 3 4 3.59 0.83 1.08 o 5 3 4 12.20 16.15 1.21 o 6 3 4 59.74 54.22 2.02 o -5 4 4 76.35 72.49 2.34 o -4 4 4 9.17 10.60 1.06 o -3 4 4 116.42 104.11 2.94 o -2 4 4 1.48 5.32 0.72 o -1 4 4 24.49 26.33 0.96 o 0 4 4 207.95 227.27 2.73 o 1 4 4 22.13 22.75 0.95 o 2 4 4 293.86 287.62 4.67 o 3 4 4 88.37 85.38 2.54 o 4 4 4 2.88 0.52 0.98 o 5 4 4 0.00 -1.10 1.29 o -5 5 4 2.36 3.93 1.61 o -4 5 4 17.74 19.80 1.34 o -3 5 4 19.19 18.93 1.20 o -2 5 4 51.94 60.28 1.84 o -1 5 4 330.95 308.83 5.06 o 0 5 4 185.49 180.78 2.73 o 1 5 4 40.12 43.24 1.32 o 2 5 4 0.78 -0.17 0.66 o 3 5 4 6.24 8.05 0.96 o 4 5 4 1.06 3.47 1.38 o 5 5 4 2.06 5.23 1.57 o -4 6 4 1.02 3.59 0.90 o -3 6 4 0.00 0.90 1.22 o -2 6 4 155.40 153.11 4.18 o -1 6 4 13.66 10.89 0.95 o 0 6 4 221.17 211.62 5.46 o 1 6 4 11.57 9.92 1.02 o 2 6 4 5.63 5.15 0.88 o 3 6 4 11.56 12.92 1.17 o 4 6 4 1.32 4.20 1.48 o -3 7 4 0.65 0.26 0.90 o -2 7 4 3.07 6.47 1.02 o -1 7 4 23.25 23.71 1.34 o 0 7 4 57.17 53.26 1.29 o 1 7 4 0.36 -0.33 0.86 o 2 7 4 4.62 5.49 1.55 o 3 7 4 2.65 2.25 1.43 o -2 8 4 1.84 0.99 1.34 o -1 8 4 16.59 12.52 1.28 o 0 8 4 0.10 1.22 0.88 o 1 8 4 30.13 31.51 1.68 o 2 8 4 0.06 1.55 1.40 o -5 0 5 1019.24 1025.34 10.43 o -3 0 5 349.61 351.29 4.69 o -1 0 5 3092.87 2950.45 36.01 o 1 0 5 257.18 230.08 2.85 o 3 0 5 426.36 389.23 4.94 o 5 0 5 20.69 16.92 1.13 o -6 1 5 3.07 5.88 1.88 o -5 1 5 12.62 13.19 1.18 o -4 1 5 199.91 206.89 4.32 o -3 1 5 1685.16 1794.79 10.65 o -2 1 5 1140.73 1132.26 7.19 o -1 1 5 78.66 89.39 1.78 o 0 1 5 357.96 381.78 3.80 o 1 1 5 22.10 6.47 0.48 o 2 1 5 233.54 227.72 3.40 o 3 1 5 74.82 70.29 1.99 o 4 1 5 185.39 192.72 4.34 o 5 1 5 3.22 0.53 1.02 o 6 1 5 29.58 34.60 1.69 o -6 2 5 0.18 0.94 1.15 o -5 2 5 719.85 708.24 9.00 o -4 2 5 41.44 31.23 1.33 o -3 2 5 7.22 6.86 0.75 o -2 2 5 186.72 186.28 3.24 o -1 2 5 286.38 274.91 3.53 o 0 2 5 554.92 599.56 5.83 o 1 2 5 7.79 24.45 0.74 o 2 2 5 65.30 77.92 2.21 o 3 2 5 49.43 50.25 1.42 o 4 2 5 13.55 17.54 1.15 o 5 2 5 60.05 51.23 1.79 o 6 2 5 7.72 6.44 1.84 o -6 3 5 17.64 18.76 1.46 o -5 3 5 7.73 5.70 1.79 o -4 3 5 11.49 9.00 1.01 o -3 3 5 1595.16 1637.33 11.18 o -2 3 5 35.97 44.74 1.25 o -1 3 5 22.95 22.93 0.84 o 0 3 5 137.83 127.66 3.74 o 1 3 5 249.26 279.45 3.97 o 2 3 5 13.17 13.19 0.82 o 3 3 5 10.50 10.73 0.94 o 4 3 5 2.23 2.74 1.30 o 5 3 5 9.92 9.34 1.11 o 6 3 5 0.00 1.72 1.59 o -5 4 5 157.37 158.09 4.25 o -4 4 5 6.62 3.59 1.59 o -3 4 5 29.98 26.85 1.16 o -2 4 5 170.03 174.76 3.80 o -1 4 5 20.55 18.60 0.92 o 0 4 5 1465.75 1458.90 6.79 o 1 4 5 122.71 101.97 2.78 o 2 4 5 12.26 10.32 0.84 o 3 4 5 54.39 60.37 1.75 o 4 4 5 0.21 0.84 1.13 o 5 4 5 0.08 1.77 1.32 o -5 5 5 0.54 0.28 0.96 o -4 5 5 9.23 11.14 1.13 o -3 5 5 29.82 28.16 1.33 o -2 5 5 15.22 15.90 1.05 o -1 5 5 2.70 4.54 0.77 o 0 5 5 68.50 79.69 1.74 o 1 5 5 8.22 3.47 1.21 o 2 5 5 123.00 108.76 3.00 o 3 5 5 0.61 -0.40 0.89 o 4 5 5 0.00 0.00 0.04 o 5 5 5 5.15 5.85 1.88 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