#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/04/2200489.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_2200489_Fobs loop_ _publ_author_name 'Ravikumar, B.' 'Sridhar, B.' 'Rajaram, R. K.' _publ_section_title ; D-Serinium D-serine nitrate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o682 _journal_page_last o684 _journal_volume 57 _journal_year 2001 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.060 _cell_angle_gamma 90.000 _cell_length_a 5.9290 _cell_length_b 8.1954 _cell_length_c 11.5030 _exptl_crystal_F_000 288.00 _reflns_d_resolution_high 0.8416 _[local]_cod_data_source_file na6085Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SERINE NITRATE' _shelx_refln_list_code 4 _shelx_f_calc_maximum 64.67 _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+1/2, -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 14.76 15.10 0.70 o 2 0 0 675.51 626.67 6.12 o 3 0 0 873.89 863.92 8.48 o 4 0 0 2.02 -1.11 2.48 o 5 0 0 389.47 378.23 7.21 o 6 0 0 3.57 -0.45 3.26 o 1 1 0 542.42 480.75 7.17 o 2 1 0 398.15 416.06 6.33 o 3 1 0 265.90 273.54 3.81 o 4 1 0 2.18 0.23 1.68 o 5 1 0 150.57 157.18 6.14 o 6 1 0 13.04 13.74 3.99 o 0 2 0 654.38 619.60 6.13 o 1 2 0 1216.57 1268.35 8.84 o 2 2 0 42.12 44.34 1.72 o 3 2 0 303.23 282.51 4.70 o 4 2 0 144.60 154.41 4.23 o 5 2 0 6.94 5.77 3.19 o 6 2 0 43.86 43.29 3.05 o 1 3 0 268.61 289.96 3.07 o 2 3 0 1416.70 1390.37 13.37 o 3 3 0 495.78 496.73 6.55 o 4 3 0 80.23 74.44 3.21 o 5 3 0 65.00 68.16 3.33 o 6 3 0 65.50 67.83 3.80 o 0 4 0 276.26 302.25 4.49 o 1 4 0 168.45 182.56 2.59 o 2 4 0 55.60 50.50 2.27 o 3 4 0 151.07 145.12 3.98 o 4 4 0 88.50 88.54 3.66 o 5 4 0 11.05 12.02 2.02 o 6 4 0 14.72 15.70 2.57 o 1 5 0 56.78 63.76 2.21 o 2 5 0 23.68 25.53 2.00 o 3 5 0 272.18 259.05 5.52 o 4 5 0 296.91 280.67 6.12 o 5 5 0 26.14 26.65 2.62 o 0 6 0 39.91 37.41 2.30 o 1 6 0 24.02 24.20 1.65 o 2 6 0 78.47 79.78 3.54 o 3 6 0 96.68 97.87 3.77 o 4 6 0 7.46 7.30 1.90 o 5 6 0 5.87 0.51 3.35 o 1 7 0 16.12 17.26 1.60 o 2 7 0 68.85 68.02 3.36 o 3 7 0 22.07 20.84 2.14 o 4 7 0 14.95 18.18 2.48 o 0 8 0 34.23 36.28 2.89 o 1 8 0 119.09 134.99 3.39 o 2 8 0 42.74 38.83 2.95 o 3 8 0 13.25 12.67 2.26 o 1 9 0 1.27 1.04 4.31 o 2 9 0 5.35 0.00 4.38 o -7 0 1 10.35 12.07 2.41 o -6 0 1 61.72 58.35 3.32 o -5 0 1 34.33 38.30 2.47 o -4 0 1 411.88 403.93 6.34 o -3 0 1 67.16 74.17 2.33 o -2 0 1 116.89 113.78 2.23 o -1 0 1 34.58 35.78 0.84 o 0 0 1 0.00 -0.36 1.41 o 1 0 1 665.42 704.79 17.71 o 2 0 1 2761.45 2683.31 20.01 o 3 0 1 132.55 126.62 3.13 o 4 0 1 18.28 15.40 1.78 o 5 0 1 77.89 84.68 3.47 o 6 0 1 4.69 -1.84 3.62 o -6 1 1 4.36 6.56 1.26 o -5 1 1 68.63 69.02 2.56 o -4 1 1 264.65 268.75 3.73 o -3 1 1 199.32 185.47 2.60 o -2 1 1 836.97 774.31 10.86 o -1 1 1 304.08 324.08 2.87 o 0 1 1 540.76 566.52 2.50 o 1 1 1 199.97 180.39 1.16 o 2 1 1 1588.03 1535.87 16.42 o 3 1 1 129.08 123.97 2.25 o 4 1 1 26.16 29.18 2.20 o 5 1 1 19.64 18.68 1.54 o 6 1 1 20.62 23.13 1.62 o -6 2 1 19.75 18.83 2.35 o -5 2 1 124.22 133.11 4.44 o -4 2 1 334.43 338.75 6.09 o -3 2 1 105.53 104.97 2.95 o -2 2 1 2279.27 2301.86 20.22 o -1 2 1 4182.80 4429.50 33.85 o 0 2 1 3512.92 3495.70 92.99 o 1 2 1 28.72 32.13 1.18 o 2 2 1 724.55 740.47 7.25 o 3 2 1 94.30 87.30 2.80 o 4 2 1 51.21 48.06 2.74 o 5 2 1 119.05 117.31 4.29 o 6 2 1 16.30 20.29 2.51 o -6 3 1 19.40 17.26 2.39 o -5 3 1 199.02 197.38 5.44 o -4 3 1 273.69 277.11 5.82 o -3 3 1 97.65 92.61 2.99 o -2 3 1 261.91 258.08 4.26 o -1 3 1 577.89 593.44 4.20 o 0 3 1 508.52 523.34 13.14 o 1 3 1 1547.31 1563.24 10.27 o 2 3 1 168.46 171.02 3.53 o 3 3 1 109.69 104.76 3.24 o 4 3 1 30.57 25.00 2.23 o 5 3 1 140.99 148.75 5.10 o -6 4 1 0.44 0.51 3.11 o -5 4 1 5.73 6.07 3.59 o -4 4 1 257.89 278.49 6.04 o -3 4 1 156.56 151.81 4.01 o -2 4 1 94.23 108.10 3.10 o -1 4 1 43.71 41.08 1.46 o 0 4 1 5.26 7.25 0.90 o 1 4 1 133.22 143.39 3.43 o 2 4 1 39.04 45.16 2.15 o 3 4 1 28.61 28.11 2.11 o 4 4 1 25.10 23.21 2.32 o 5 4 1 7.22 6.61 1.66 o 6 4 1 5.53 9.51 2.11 o -6 5 1 13.67 9.85 5.19 o -5 5 1 46.62 44.81 3.20 o -4 5 1 51.70 46.79 2.87 o -3 5 1 70.09 71.18 3.24 o -2 5 1 631.61 642.70 7.96 o -1 5 1 65.86 66.48 1.98 o 0 5 1 56.83 60.64 1.81 o 1 5 1 695.09 734.57 10.09 o 2 5 1 139.85 142.68 3.93 o 3 5 1 25.05 23.31 2.09 o 4 5 1 62.54 63.43 3.21 o 5 5 1 45.26 39.39 3.08 o -5 6 1 63.42 54.07 3.81 o -4 6 1 13.62 16.43 2.12 o -3 6 1 42.74 43.48 2.71 o -2 6 1 79.95 85.49 3.44 o -1 6 1 231.74 236.62 7.87 o 0 6 1 295.50 304.37 6.18 o 1 6 1 5.86 5.56 1.43 o 2 6 1 67.53 71.94 3.19 o 3 6 1 26.10 24.72 2.33 o 4 6 1 47.88 49.24 3.05 o 5 6 1 38.01 40.69 3.19 o -4 7 1 8.19 10.50 1.81 o -3 7 1 73.65 75.11 3.62 o -2 7 1 19.38 16.49 2.32 o -1 7 1 5.09 2.40 2.40 o 0 7 1 33.80 36.07 1.93 o 1 7 1 91.11 95.49 2.75 o 2 7 1 103.20 103.37 4.01 o 3 7 1 111.62 104.40 4.26 o 4 7 1 23.23 25.03 2.69 o -4 8 1 17.32 13.74 2.41 o -3 8 1 34.56 34.08 3.16 o -2 8 1 17.34 19.27 2.32 o -1 8 1 32.36 35.00 2.72 o 0 8 1 42.09 42.73 4.83 o 1 8 1 29.24 33.63 2.75 o 2 8 1 12.54 12.11 2.21 o 3 8 1 13.32 15.33 2.12 o -2 9 1 28.91 35.87 3.27 o -1 9 1 22.27 24.51 2.03 o 0 9 1 14.16 15.76 1.85 o 1 9 1 45.49 48.65 4.17 o 2 9 1 20.76 22.71 2.77 o -7 0 2 59.70 67.54 4.10 o -6 0 2 153.83 145.09 4.96 o -5 0 2 164.04 168.88 4.80 o -4 0 2 88.86 92.92 3.27 o -3 0 2 84.64 84.22 2.54 o -2 0 2 0.98 2.35 1.87 o -1 0 2 3055.54 3065.66 19.42 o 0 0 2 301.52 275.83 1.98 o 1 0 2 56.30 70.17 1.23 o 2 0 2 2452.44 2468.82 20.58 o 3 0 2 34.51 33.02 1.91 o 4 0 2 0.63 1.21 2.06 o 5 0 2 67.50 70.47 3.36 o 6 0 2 21.61 17.91 2.60 o -7 1 2 8.62 8.99 2.56 o -6 1 2 5.41 2.97 2.53 o -5 1 2 78.43 83.60 2.54 o -4 1 2 56.11 60.49 1.91 o -3 1 2 167.38 178.31 3.43 o -2 1 2 2610.98 2549.60 14.06 o -1 1 2 1082.37 1075.76 6.50 o 0 1 2 168.72 169.53 1.24 o 1 1 2 1363.06 1336.97 10.89 o 2 1 2 163.75 173.09 8.12 o 3 1 2 464.75 458.81 4.27 o 4 1 2 67.40 73.88 2.21 o 5 1 2 48.99 56.13 2.16 o 6 1 2 43.25 47.18 2.16 o -6 2 2 51.23 50.09 3.16 o -5 2 2 251.80 250.60 6.00 o -4 2 2 170.31 166.89 4.38 o -3 2 2 317.21 304.16 4.93 o -2 2 2 400.80 430.34 4.70 o -1 2 2 424.57 460.44 10.04 o 0 2 2 1793.85 1823.21 57.22 o 1 2 2 198.63 219.56 2.80 o 2 2 2 313.72 291.26 4.35 o 3 2 2 44.51 43.65 2.14 o 4 2 2 127.47 129.64 3.95 o 5 2 2 54.51 53.07 3.07 o 6 2 2 22.60 24.72 2.69 o -6 3 2 9.50 6.67 3.56 o -5 3 2 20.12 16.12 2.29 o -4 3 2 13.02 15.22 1.82 o -3 3 2 74.47 76.73 2.77 o -2 3 2 29.47 36.19 1.79 o -1 3 2 155.32 171.43 2.19 o 0 3 2 431.06 481.09 6.39 o 1 3 2 225.62 239.73 2.73 o 2 3 2 110.77 107.48 3.04 o 3 3 2 31.45 29.17 2.03 o 4 3 2 20.55 19.74 2.02 o 5 3 2 3.02 3.47 2.45 o 6 3 2 11.85 1.02 4.76 o -6 4 2 129.94 120.58 5.08 o -5 4 2 15.66 18.20 2.27 o -4 4 2 54.29 55.60 3.05 o -3 4 2 385.76 373.08 6.15 o -2 4 2 534.89 542.70 6.67 o -1 4 2 314.89 333.90 3.79 o 0 4 2 99.79 113.25 2.10 o 1 4 2 33.03 35.44 1.52 o 2 4 2 23.17 23.84 1.78 o 3 4 2 3.91 3.84 2.53 o 4 4 2 193.85 189.29 5.43 o 5 4 2 21.25 21.47 2.48 o 6 4 2 5.42 3.24 2.96 o -6 5 2 0.40 3.80 3.02 o -5 5 2 18.85 15.16 2.05 o -4 5 2 5.76 8.72 1.69 o -3 5 2 159.07 156.40 4.41 o -2 5 2 62.41 69.23 2.81 o -1 5 2 407.34 429.37 4.47 o 0 5 2 24.51 25.79 1.27 o 1 5 2 99.96 105.07 3.81 o 2 5 2 28.77 28.19 2.18 o 3 5 2 104.22 102.70 3.66 o 4 5 2 46.67 45.02 2.87 o 5 5 2 36.63 37.86 2.95 o -5 6 2 14.82 12.22 2.44 o -4 6 2 166.95 153.88 5.05 o -3 6 2 8.91 6.30 1.94 o -2 6 2 44.34 39.96 2.72 o -1 6 2 197.12 194.39 10.87 o 0 6 2 61.53 60.58 2.03 o 1 6 2 18.84 17.60 1.49 o 2 6 2 53.87 49.85 2.96 o 3 6 2 42.82 41.38 2.75 o 4 6 2 32.10 36.86 2.63 o 5 6 2 23.11 23.22 2.81 o -4 7 2 35.70 37.28 2.80 o -3 7 2 21.30 22.70 2.45 o -2 7 2 57.75 57.09 3.27 o -1 7 2 12.94 12.77 3.66 o 0 7 2 158.85 148.16 4.09 o 1 7 2 30.84 30.20 1.89 o 2 7 2 47.93 44.83 2.81 o 3 7 2 122.47 112.43 4.43 o 4 7 2 8.24 5.19 2.26 o -3 8 2 11.71 10.60 2.09 o -2 8 2 61.46 58.87 3.65 o -1 8 2 18.97 16.50 1.79 o 0 8 2 67.84 66.97 2.47 o 1 8 2 31.32 29.05 1.94 o 2 8 2 12.17 12.37 2.09 o 3 8 2 20.07 17.03 2.80 o -1 9 2 30.71 29.18 2.22 o 0 9 2 143.85 140.72 3.99 o 1 9 2 49.57 52.61 2.69 o 2 9 2 26.43 23.33 3.19 o -7 0 3 0.68 -2.72 3.56 o -6 0 3 28.00 26.80 2.60 o -5 0 3 317.48 317.85 6.58 o -4 0 3 35.55 35.57 2.30 o -3 0 3 986.25 1003.35 9.96 o -2 0 3 554.35 497.93 4.98 o -1 0 3 289.97 281.07 10.48 o 0 0 3 243.79 226.84 1.93 o 1 0 3 611.77 569.64 14.00 o 2 0 3 843.03 836.14 8.51 o 3 0 3 6.76 6.30 1.33 o 4 0 3 338.71 346.27 6.46 o 5 0 3 57.13 51.11 3.14 o 6 0 3 10.70 12.52 2.08 o -7 1 3 80.32 83.32 5.27 o -6 1 3 14.96 14.92 1.56 o -5 1 3 24.77 24.24 3.33 o -4 1 3 160.69 159.80 3.05 o -3 1 3 298.92 297.86 3.33 o -2 1 3 177.14 174.14 2.11 o -1 1 3 642.53 679.60 7.17 o 0 1 3 840.79 845.92 11.51 o 1 1 3 658.38 646.58 3.24 o 2 1 3 27.61 27.13 1.14 o 3 1 3 82.80 73.51 3.55 o 4 1 3 7.14 3.68 3.97 o 5 1 3 130.51 135.09 3.35 o 6 1 3 30.31 29.12 5.24 o -6 2 3 61.02 65.39 3.56 o -5 2 3 14.26 11.57 1.91 o -4 2 3 26.21 27.21 2.14 o -3 2 3 119.32 130.74 3.30 o -2 2 3 113.62 111.16 2.71 o -1 2 3 1189.37 1167.23 18.32 o 0 2 3 395.30 415.60 7.70 o 1 2 3 178.15 202.14 4.13 o 2 2 3 364.67 374.68 5.19 o 3 2 3 559.68 537.11 7.03 o 4 2 3 138.91 132.19 4.32 o 5 2 3 3.91 5.67 1.63 o 6 2 3 33.31 38.65 3.38 o -6 3 3 8.95 8.90 2.09 o -5 3 3 185.77 187.42 5.29 o -4 3 3 53.16 50.86 2.68 o -3 3 3 975.59 978.40 9.82 o -2 3 3 48.94 56.81 2.26 o -1 3 3 295.52 308.60 4.31 o 0 3 3 2083.85 2099.50 39.12 o 1 3 3 408.45 432.59 11.07 o 2 3 3 16.81 17.59 1.57 o 3 3 3 37.26 34.00 2.21 o 4 3 3 89.28 89.08 3.72 o 5 3 3 58.16 63.43 3.44 o 6 3 3 15.95 15.25 2.35 o -6 4 3 13.73 16.58 2.50 o -5 4 3 12.88 12.32 2.00 o -4 4 3 185.80 195.41 5.20 o -3 4 3 76.03 75.69 3.08 o -2 4 3 89.60 86.79 2.87 o -1 4 3 169.50 164.57 3.81 o 0 4 3 154.09 154.18 2.89 o 1 4 3 301.41 322.73 3.87 o 2 4 3 180.13 178.41 4.17 o 3 4 3 15.12 14.58 1.96 o 4 4 3 17.60 16.04 2.32 o 5 4 3 61.03 63.15 3.62 o -5 5 3 22.47 21.05 2.39 o -4 5 3 127.09 116.95 4.29 o -3 5 3 34.62 28.64 2.30 o -2 5 3 15.31 14.52 1.73 o -1 5 3 9.67 11.68 1.15 o 0 5 3 262.91 288.49 10.74 o 1 5 3 709.44 708.50 5.97 o 2 5 3 128.07 128.37 3.93 o 3 5 3 23.62 21.47 2.26 o 4 5 3 123.89 131.98 4.59 o 5 5 3 9.11 6.55 3.30 o -5 6 3 23.85 22.25 2.98 o -4 6 3 43.48 43.60 3.02 o -3 6 3 71.58 73.06 3.30 o -2 6 3 51.82 52.28 2.90 o -1 6 3 4.90 3.51 2.19 o 0 6 3 3.70 4.07 1.30 o 1 6 3 73.87 72.65 2.33 o 2 6 3 53.69 48.79 2.84 o 3 6 3 24.78 19.72 2.42 o 4 6 3 43.65 40.06 3.10 o -4 7 3 12.41 11.16 2.18 o -3 7 3 5.24 6.74 1.75 o -2 7 3 98.18 98.14 3.81 o -1 7 3 90.50 95.40 2.77 o 0 7 3 98.09 98.69 2.72 o 1 7 3 2.62 4.10 1.53 o 2 7 3 50.22 50.36 2.95 o 3 7 3 17.79 14.94 2.30 o 4 7 3 17.61 18.35 2.63 o -3 8 3 3.37 2.98 3.42 o -2 8 3 134.35 141.29 5.10 o -1 8 3 27.51 27.23 3.85 o 0 8 3 22.16 24.18 2.55 o 1 8 3 0.06 3.23 2.57 o 2 8 3 12.37 12.56 2.11 o 3 8 3 25.58 19.95 2.80 o -2 9 3 11.60 14.37 2.75 o -1 9 3 7.29 8.00 2.40 o 0 9 3 96.43 94.86 8.20 o 1 9 3 3.95 -0.35 3.01 o -6 0 4 12.70 11.01 2.14 o -5 0 4 106.92 115.69 4.11 o -4 0 4 35.74 39.39 2.36 o -3 0 4 1.27 -1.29 1.82 o -2 0 4 647.14 618.84 6.31 o -1 0 4 1801.06 1696.10 39.26 o 0 0 4 17.18 18.80 0.92 o 1 0 4 1348.06 1316.65 13.83 o 2 0 4 47.25 48.25 2.08 o 3 0 4 25.94 26.12 1.94 o 4 0 4 45.08 43.66 2.74 o 5 0 4 52.39 50.20 3.16 o 6 0 4 34.02 33.23 3.08 o -6 1 4 23.76 24.21 3.51 o -5 1 4 177.05 188.15 3.66 o -4 1 4 73.02 68.91 2.35 o -3 1 4 250.67 251.09 3.19 o -2 1 4 170.33 160.72 2.26 o -1 1 4 795.33 811.50 7.77 o 0 1 4 826.84 778.47 7.61 o 1 1 4 311.89 312.57 2.34 o 2 1 4 282.18 279.49 3.35 o 3 1 4 157.72 147.73 2.78 o 4 1 4 34.15 34.74 1.84 o 5 1 4 81.76 82.64 2.69 o 6 1 4 15.47 11.63 4.88 o -6 2 4 10.24 6.53 1.90 o -5 2 4 83.54 81.39 3.72 o -4 2 4 115.82 120.49 3.89 o -3 2 4 170.52 172.49 3.96 o -2 2 4 778.92 771.81 7.60 o -1 2 4 486.05 458.07 12.01 o 0 2 4 1118.66 1159.15 12.83 o 1 2 4 205.82 242.57 4.17 o 2 2 4 284.52 273.14 4.77 o 3 2 4 138.09 135.64 3.84 o 4 2 4 81.54 78.44 3.51 o 5 2 4 22.83 29.86 2.68 o 6 2 4 11.06 6.07 2.50 o -6 3 4 4.04 5.34 2.87 o -5 3 4 24.24 23.61 2.36 o -4 3 4 154.17 152.34 4.40 o -3 3 4 341.96 325.43 5.58 o -2 3 4 161.40 167.37 3.69 o -1 3 4 502.48 534.55 18.46 o 0 3 4 317.33 349.19 10.39 o 1 3 4 177.84 173.94 2.70 o 2 3 4 215.46 214.32 4.44 o 3 3 4 160.28 149.17 4.23 o 4 3 4 67.78 69.85 3.32 o 5 3 4 74.93 73.29 4.10 o -6 4 4 33.67 33.44 3.16 o -5 4 4 41.01 38.94 3.07 o -4 4 4 12.24 10.47 1.96 o -3 4 4 264.65 259.32 5.41 o -2 4 4 157.38 163.39 3.99 o -1 4 4 203.72 217.29 9.54 o 0 4 4 113.84 115.48 2.34 o 1 4 4 168.26 183.01 5.59 o 2 4 4 217.64 209.41 4.86 o 3 4 4 337.86 304.78 6.16 o 4 4 4 25.14 21.64 2.36 o 5 4 4 0.13 -0.51 3.24 o -5 5 4 56.55 52.76 3.36 o -4 5 4 193.44 187.63 5.31 o -3 5 4 31.40 29.44 2.29 o -2 5 4 464.19 452.83 7.00 o -1 5 4 60.79 62.89 3.26 o 0 5 4 11.54 10.85 2.77 o 1 5 4 8.79 8.95 3.19 o 2 5 4 15.24 13.32 1.88 o 3 5 4 40.90 43.98 2.86 o 4 5 4 7.16 8.45 2.03 o 5 5 4 16.97 19.69 2.50 o -5 6 4 3.56 6.34 1.79 o -4 6 4 2.26 0.88 3.29 o -3 6 4 85.12 85.13 3.65 o -2 6 4 108.95 108.96 3.92 o 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