#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/07/2200784.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_2200784_Fobs loop_ _publ_author_name 'Pandiarajan, S.' 'Sridhar, B.' 'Rajaram, R. K.' _publ_section_title ; \b-Alaninium perchlorate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1130 _journal_page_last o1132 _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 90.000 _cell_angle_beta 97.518 _cell_angle_gamma 90.000 _cell_length_a 7.0236 _cell_length_b 7.5557 _cell_length_c 14.1025 _exptl_crystal_F_000 392.00 _reflns_d_resolution_high 0.8419 _[local]_cod_data_source_file wn6064Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' BETA ALANINE PERCHLORATE' _shelx_refln_list_code 4 _shelx_f_calc_maximum 134.88 _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 _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 264.99 215.55 2.78 o 4 0 0 3374.70 3215.08 15.10 o 6 0 0 273.14 317.91 6.39 o 8 0 0 18.33 21.39 1.97 o 1 1 0 566.59 554.05 3.61 o 2 1 0 4389.21 4081.29 46.47 o 3 1 0 296.59 274.36 3.80 o 4 1 0 4.05 5.11 0.72 o 5 1 0 0.04 -0.40 1.25 o 6 1 0 339.40 354.21 6.77 o 7 1 0 2.90 3.29 2.03 o 8 1 0 10.06 7.45 2.72 o 0 2 0 18193.09 15835.65 218.84 o 1 2 0 323.04 276.56 3.16 o 2 2 0 868.29 913.64 6.57 o 3 2 0 6.66 9.48 0.71 o 4 2 0 746.14 747.91 7.86 o 5 2 0 28.83 27.05 1.30 o 6 2 0 8.27 11.21 1.21 o 7 2 0 2.15 0.79 0.80 o 8 2 0 33.89 43.18 2.43 o 1 3 0 681.99 620.28 5.39 o 2 3 0 2198.38 2058.15 10.24 o 3 3 0 0.00 -0.47 1.06 o 4 3 0 242.19 254.79 5.15 o 5 3 0 17.16 19.58 1.25 o 6 3 0 184.51 207.08 5.40 o 7 3 0 1.70 2.73 2.03 o 0 4 0 1085.83 697.34 69.92 o 1 4 0 438.00 549.55 6.21 o 2 4 0 128.17 175.07 3.74 o 3 4 0 0.01 0.11 1.05 o 4 4 0 188.86 267.28 5.45 o 5 4 0 91.01 91.31 2.77 o 6 4 0 0.03 1.46 1.65 o 7 4 0 11.45 11.67 1.59 o 1 5 0 235.56 264.85 4.79 o 2 5 0 311.38 334.18 5.31 o 3 5 0 7.01 8.75 0.83 o 4 5 0 0.32 0.89 1.12 o 5 5 0 5.85 5.34 1.83 o 6 5 0 68.20 66.88 2.27 o 0 6 0 934.90 963.16 5.22 o 1 6 0 95.67 98.62 2.71 o 2 6 0 2.00 2.63 1.15 o 3 6 0 7.78 9.89 0.89 o 4 6 0 149.20 159.82 4.44 o 5 6 0 14.40 12.62 1.26 o 6 6 0 12.56 14.50 1.57 o 1 7 0 80.08 70.17 1.83 o 2 7 0 237.16 230.43 5.47 o 3 7 0 2.09 0.51 2.02 o 4 7 0 0.06 -0.96 2.07 o 5 7 0 0.05 1.48 1.89 o 0 8 0 110.03 136.76 2.96 o 1 8 0 13.48 15.24 1.24 o 2 8 0 0.19 -0.51 1.46 o 3 8 0 0.83 3.47 1.84 o -7 0 1 57.68 50.33 1.78 o -5 0 1 19.44 17.77 0.98 o -3 0 1 1559.39 1365.38 8.20 o -1 0 1 2901.01 3699.32 38.49 o 1 0 1 239.15 286.63 2.44 o 3 0 1 23.87 90.88 2.64 o 5 0 1 170.05 227.68 5.22 o 7 0 1 269.68 266.99 6.98 o -8 1 1 0.01 -0.84 1.76 o -7 1 1 1.76 -0.35 1.47 o -6 1 1 0.98 0.93 1.46 o -5 1 1 20.30 28.04 1.27 o -4 1 1 59.04 61.54 2.02 o -3 1 1 1807.27 1670.80 8.80 o -2 1 1 21.93 24.28 0.83 o -1 1 1 789.63 635.22 3.43 o 0 1 1 231.36 369.62 26.29 o 1 1 1 11802.36 12791.01 80.18 o 2 1 1 69.29 113.35 2.42 o 3 1 1 402.86 454.77 5.30 o 4 1 1 8.48 9.65 0.87 o 5 1 1 1399.92 1474.51 12.54 o 6 1 1 0.68 1.43 1.59 o 7 1 1 46.81 49.21 1.94 o 8 1 1 1.42 1.61 1.82 o -8 2 1 2.03 1.38 1.50 o -7 2 1 187.99 181.19 5.08 o -6 2 1 18.89 30.85 1.53 o -5 2 1 43.46 59.63 1.84 o -4 2 1 7.75 6.78 0.82 o -3 2 1 17.62 13.40 0.72 o -2 2 1 53.65 66.49 1.33 o -1 2 1 2987.84 2672.23 36.21 o 0 2 1 311.10 366.75 9.83 o 1 2 1 956.36 922.39 5.30 o 2 2 1 59.10 66.09 1.11 o 3 2 1 1016.66 803.47 7.18 o 4 2 1 13.15 11.96 1.54 o 5 2 1 728.76 828.92 10.00 o 6 2 1 10.53 12.82 1.22 o 7 2 1 207.46 210.84 6.41 o -7 3 1 19.08 16.02 1.58 o -6 3 1 77.63 83.46 2.45 o -5 3 1 41.22 43.24 1.38 o -4 3 1 2.19 3.42 1.18 o -3 3 1 81.54 84.91 2.23 o -2 3 1 8.07 14.67 0.67 o -1 3 1 245.75 291.00 3.74 o 0 3 1 61.82 79.37 0.94 o 1 3 1 154.59 252.51 4.21 o 2 3 1 157.72 151.76 3.17 o 3 3 1 307.94 288.44 4.42 o 4 3 1 14.82 18.44 1.10 o 5 3 1 329.12 373.57 6.84 o 6 3 1 62.76 64.92 2.15 o 7 3 1 0.07 0.60 1.39 o -7 4 1 109.86 112.76 3.49 o -6 4 1 62.40 64.13 2.21 o -5 4 1 78.89 109.80 3.59 o -4 4 1 18.39 20.03 1.04 o -3 4 1 3.42 3.62 0.63 o -2 4 1 98.61 99.71 2.61 o -1 4 1 517.69 427.39 4.55 o 0 4 1 44.34 35.22 2.11 o 1 4 1 562.99 584.76 6.03 o 2 4 1 11.63 15.31 0.80 o 3 4 1 484.57 566.29 7.29 o 4 4 1 43.46 41.03 1.32 o 5 4 1 364.04 412.17 6.94 o 6 4 1 16.98 18.45 1.39 o 7 4 1 76.09 78.36 2.79 o -6 5 1 38.86 43.43 1.98 o -5 5 1 24.83 25.25 1.23 o -4 5 1 28.58 33.62 1.32 o -3 5 1 388.77 478.79 6.55 o -2 5 1 52.60 52.12 1.64 o -1 5 1 1.12 0.44 0.79 o 0 5 1 62.54 43.32 2.22 o 1 5 1 437.80 431.51 5.74 o 2 5 1 0.11 0.79 0.85 o 3 5 1 342.22 316.92 4.97 o 4 5 1 40.24 45.55 1.37 o 5 5 1 222.90 236.92 5.68 o 6 5 1 26.83 26.67 1.59 o -6 6 1 1.39 1.85 2.06 o -5 6 1 63.21 69.92 2.09 o -4 6 1 0.16 2.24 1.54 o -3 6 1 11.58 11.76 0.86 o -2 6 1 26.96 20.29 0.97 o -1 6 1 287.63 334.14 5.58 o 0 6 1 14.02 16.08 0.52 o 1 6 1 69.21 61.66 1.95 o 2 6 1 3.64 3.69 1.22 o 3 6 1 123.56 140.47 3.98 o 4 6 1 34.85 33.29 1.34 o 5 6 1 44.82 47.72 1.72 o 6 6 1 1.09 2.49 1.92 o -5 7 1 9.23 9.28 2.53 o -4 7 1 69.87 65.81 2.03 o -3 7 1 166.46 176.79 4.93 o -2 7 1 19.07 21.86 1.17 o -1 7 1 2.24 1.00 1.04 o 0 7 1 232.67 227.59 2.03 o 1 7 1 144.08 193.44 4.68 o 2 7 1 38.03 42.95 1.46 o 3 7 1 95.54 79.66 2.27 o 4 7 1 41.78 41.07 1.64 o 5 7 1 72.54 65.67 2.12 o -3 8 1 0.19 0.60 1.42 o -2 8 1 0.06 0.85 1.44 o -1 8 1 200.65 221.26 5.68 o 0 8 1 0.40 -0.03 0.72 o 1 8 1 2.27 1.98 1.49 o 2 8 1 17.29 15.60 1.18 o 3 8 1 100.52 87.12 2.45 o -8 0 2 18.41 15.44 3.21 o -6 0 2 542.77 576.72 8.55 o -4 0 2 120.92 180.78 4.04 o -2 0 2 10766.25 9779.41 74.07 o 0 0 2 185.92 239.29 11.50 o 2 0 2 4460.68 4268.16 56.71 o 4 0 2 33.42 49.77 1.72 o 6 0 2 12.77 14.59 1.23 o 8 0 2 85.68 97.02 3.14 o -8 1 2 91.56 87.66 3.00 o -7 1 2 0.09 0.79 1.56 o -6 1 2 3.32 3.31 1.85 o -5 1 2 0.83 -0.60 1.41 o -4 1 2 1518.07 1504.32 10.64 o -3 1 2 2.04 1.60 0.45 o -2 1 2 188.16 135.01 2.37 o -1 1 2 36.11 61.67 1.42 o 1 1 2 129.29 134.69 2.54 o 2 1 2 1369.45 1287.09 7.67 o 3 1 2 1.56 2.58 1.08 o 4 1 2 198.22 146.54 2.77 o 5 1 2 0.04 1.39 1.53 o 6 1 2 37.62 40.46 1.58 o 7 1 2 3.01 1.81 1.49 o 8 1 2 2.05 2.48 2.54 o -8 2 2 0.76 1.64 2.30 o -7 2 2 4.29 4.78 1.29 o -6 2 2 464.48 463.58 7.91 o -5 2 2 19.81 20.63 1.08 o -4 2 2 35.03 38.23 1.11 o -3 2 2 0.02 0.80 0.84 o -2 2 2 1076.71 875.24 5.41 o -1 2 2 1.19 1.72 0.64 o 0 2 2 336.93 290.96 5.57 o 1 2 2 873.64 1112.62 6.99 o 2 2 2 4.02 7.92 0.56 o 3 2 2 3.47 2.60 1.03 o 4 2 2 0.59 0.59 0.54 o 5 2 2 29.55 35.30 1.41 o 6 2 2 0.30 0.85 1.43 o 7 2 2 7.54 7.59 1.31 o -7 3 2 39.56 43.17 2.01 o -6 3 2 150.57 148.48 4.32 o -5 3 2 23.00 21.44 1.19 o -4 3 2 943.04 1010.67 9.54 o -3 3 2 141.89 161.40 3.35 o -2 3 2 980.08 939.57 7.12 o -1 3 2 38.30 48.95 1.19 o 0 3 2 771.14 628.43 17.36 o 1 3 2 351.52 398.96 4.79 o 2 3 2 904.55 955.18 7.63 o 3 3 2 39.53 55.82 1.66 o 4 3 2 838.32 1033.21 10.72 o 5 3 2 192.32 199.93 5.03 o 6 3 2 147.79 154.81 5.24 o 7 3 2 5.11 3.24 1.83 o -7 4 2 4.08 5.64 2.74 o -6 4 2 137.73 138.30 3.95 o -5 4 2 16.56 16.48 1.16 o -4 4 2 35.23 34.21 1.18 o -3 4 2 108.00 105.94 3.09 o -2 4 2 223.61 170.95 3.33 o -1 4 2 53.95 43.20 1.31 o 0 4 2 2.43 0.64 0.31 o 1 4 2 25.52 28.09 0.95 o 2 4 2 201.94 207.39 4.09 o 3 4 2 63.16 59.10 1.73 o 4 4 2 11.87 16.83 1.03 o 5 4 2 10.15 15.08 1.12 o 6 4 2 13.37 15.03 1.28 o 7 4 2 1.42 1.58 1.73 o -6 5 2 20.15 22.60 1.63 o -5 5 2 0.14 0.51 1.38 o -4 5 2 484.86 514.38 7.55 o -3 5 2 15.51 17.06 0.90 o -2 5 2 156.36 142.53 3.42 o -1 5 2 1.18 2.92 1.08 o 0 5 2 167.17 138.97 5.61 o 1 5 2 23.55 21.67 0.81 o 2 5 2 94.75 108.88 3.16 o 3 5 2 14.95 15.57 0.92 o 4 5 2 173.69 250.54 5.26 o 5 5 2 54.27 49.66 1.61 o 6 5 2 16.47 16.23 1.47 o -6 6 2 52.42 45.23 2.30 o -5 6 2 0.01 -0.18 1.19 o -4 6 2 136.61 130.74 3.62 o -3 6 2 40.28 48.80 1.84 o -2 6 2 479.45 472.03 6.86 o -1 6 2 154.54 150.87 3.94 o 0 6 2 69.88 62.71 1.29 o 1 6 2 283.20 259.21 4.81 o 2 6 2 578.01 604.71 7.30 o 3 6 2 21.52 28.71 1.04 o 4 6 2 13.58 16.46 1.12 o 5 6 2 2.51 2.32 1.50 o -5 7 2 17.42 21.91 1.82 o -4 7 2 193.21 187.58 5.06 o -3 7 2 17.35 18.34 1.24 o -2 7 2 99.01 77.49 2.35 o -1 7 2 95.82 87.03 1.93 o 0 7 2 235.23 283.14 2.28 o 1 7 2 0.00 0.84 1.23 o 2 7 2 0.25 0.23 0.56 o 3 7 2 6.01 4.93 1.65 o 4 7 2 96.21 91.42 2.48 o -3 8 2 4.56 5.44 2.05 o -2 8 2 105.09 102.01 3.04 o -1 8 2 63.12 60.82 1.87 o 0 8 2 1.98 2.76 0.66 o 1 8 2 14.67 13.38 1.23 o 2 8 2 59.45 61.41 1.92 o 3 8 2 0.04 -0.94 2.01 o -7 0 3 227.69 210.90 6.30 o -5 0 3 21.68 22.55 1.21 o -3 0 3 358.60 285.33 4.30 o -1 0 3 4259.51 4561.08 49.89 o 1 0 3 8219.58 6777.65 55.30 o 3 0 3 1.90 2.13 1.18 o 5 0 3 197.21 196.41 4.81 o 7 0 3 30.07 31.65 1.63 o -8 1 3 0.00 -0.84 1.76 o -7 1 3 2.84 1.11 1.16 o -6 1 3 5.21 3.50 1.60 o -5 1 3 1314.03 1440.22 12.50 o -4 1 3 84.70 86.12 3.16 o -3 1 3 19.32 26.40 1.07 o -2 1 3 18.96 27.75 0.63 o -1 1 3 16087.61 14916.09 89.66 o 0 1 3 289.57 347.85 9.51 o 1 1 3 1023.13 863.28 5.16 o 2 1 3 146.84 209.70 3.12 o 3 1 3 2713.42 2055.05 11.20 o 4 1 3 0.23 1.48 1.34 o 5 1 3 112.42 136.44 4.32 o 6 1 3 6.58 6.22 1.96 o 7 1 3 9.24 9.10 1.33 o -8 2 3 2.85 0.96 1.85 o -7 2 3 68.98 71.91 2.30 o -6 2 3 7.19 7.06 1.17 o -5 2 3 89.60 87.89 3.02 o -4 2 3 37.53 33.18 1.34 o -3 2 3 191.01 153.40 2.77 o -2 2 3 39.78 32.81 1.03 o -1 2 3 1335.82 1335.17 6.84 o 0 2 3 273.44 262.63 4.92 o 1 2 3 7377.70 7085.80 76.08 o 2 2 3 5.17 4.84 0.64 o 3 2 3 158.75 114.34 2.36 o 4 2 3 22.26 24.14 1.21 o 5 2 3 540.71 580.63 8.55 o 6 2 3 0.22 1.29 1.70 o 7 2 3 84.81 88.07 2.94 o -7 3 3 22.80 28.45 1.95 o -6 3 3 16.00 16.57 1.36 o -5 3 3 550.08 615.47 8.38 o -4 3 3 8.06 6.52 1.30 o -3 3 3 522.91 572.88 6.04 o -2 3 3 146.23 157.63 3.11 o -1 3 3 320.95 249.86 3.02 o 0 3 3 433.72 575.90 14.61 o 1 3 3 1324.45 1445.68 8.35 o 2 3 3 26.04 21.86 0.81 o 3 3 3 279.08 337.20 5.85 o 4 3 3 88.22 117.08 3.67 o 5 3 3 3.12 4.75 1.79 o 6 3 3 6.16 6.30 1.08 o 7 3 3 3.75 3.80 1.92 o -7 4 3 52.17 56.41 2.46 o -6 4 3 69.42 71.46 2.12 o -5 4 3 46.24 58.01 1.89 o -4 4 3 1.54 0.58 0.96 o -3 4 3 267.43 255.51 4.58 o -2 4 3 280.80 305.60 4.69 o -1 4 3 498.36 537.99 5.96 o 0 4 3 4.10 4.04 0.44 o 1 4 3 1951.99 1908.51 11.50 o 2 4 3 0.71 1.17 0.79 o 3 4 3 98.24 122.01 3.47 o 4 4 3 2.45 2.43 1.41 o 5 4 3 196.27 226.85 5.57 o 6 4 3 42.21 40.11 1.72 o 7 4 3 32.01 36.05 2.09 o -6 5 3 0.19 0.64 1.77 o -5 5 3 105.07 119.67 3.30 o -4 5 3 21.81 18.39 1.16 o -3 5 3 12.28 9.93 0.90 o -2 5 3 55.86 61.85 2.02 o -1 5 3 477.98 417.70 5.84 o 0 5 3 56.68 95.81 3.25 o 1 5 3 1.54 6.27 1.13 o 2 5 3 3.06 3.49 0.66 o 3 5 3 697.18 749.97 8.43 o 4 5 3 3.89 1.92 1.32 o 5 5 3 1.63 3.70 1.48 o 6 5 3 0.21 0.59 1.40 o -6 6 3 0.89 0.25 1.24 o -5 6 3 0.05 -0.72 1.84 o -4 6 3 14.87 13.31 1.13 o -3 6 3 198.12 194.37 4.79 o -2 6 3 8.80 8.47 0.81 o -1 6 3 59.75 60.59 1.70 o 0 6 3 80.97 80.66 0.95 o 1 6 3 430.05 419.79 6.02 o 2 6 3 24.58 22.94 1.02 o 3 6 3 0.03 0.02 0.02 o 4 6 3 16.26 12.92 1.01 o 5 6 3 20.85 17.34 1.23 o -5 7 3 70.18 70.67 2.37 o -4 7 3 0.22 -0.29 1.56 o -3 7 3 0.40 1.70 1.50 o -2 7 3 201.02 200.83 5.04 o -1 7 3 204.01 211.13 4.86 o 0 7 3 1.76 1.58 0.48 o 1 7 3 19.30 17.04 1.07 o 2 7 3 13.81 13.60 0.97 o 3 7 3 143.87 131.70 3.46 o 4 7 3 18.71 18.26 1.18 o -3 8 3 74.94 64.10 2.07 o -2 8 3 0.13 0.50 1.25 o -1 8 3 0.55 -0.34 1.80 o 0 8 3 1.71 2.49 0.67 o 1 8 3 186.44 180.46 4.55 o 2 8 3 0.44 -0.01 1.10 o 3 8 3 1.51 1.62 1.54 o -8 0 4 27.33 20.49 2.07 o -6 0 4 311.21 319.21 6.24 o -4 0 4 20.01 31.16 1.02 o -2 0 4 1327.40 1464.77 7.31 o 0 0 4 10736.22 10553.29 221.68 o 2 0 4 358.45 431.38 5.07 o 4 0 4 362.46 370.84 6.17 o 6 0 4 460.81 545.46 9.73 o -8 1 4 36.67 33.35 2.25 o -7 1 4 9.81 10.34 1.44 o -6 1 4 33.83 25.59 1.42 o -5 1 4 53.02 58.77 1.70 o -4 1 4 37.49 44.07 1.40 o -3 1 4 1.46 2.31 1.14 o -2 1 4 170.98 160.14 3.17 o -1 1 4 1015.66 998.91 6.43 o 0 1 4 658.25 833.37 30.33 o 1 1 4 140.78 168.31 2.66 o 2 1 4 135.04 198.74 3.98 o 3 1 4 40.30 18.87 0.89 o 4 1 4 410.56 498.97 7.36 o 5 1 4 19.53 20.63 1.31 o 6 1 4 221.70 214.12 5.63 o 7 1 4 4.71 3.32 1.96 o -8 2 4 83.48 83.78 3.17 o -7 2 4 17.47 21.25 1.85 o -6 2 4 61.63 59.55 1.84 o -5 2 4 5.96 7.31 1.68 o -4 2 4 175.99 167.04 4.19 o -3 2 4 8.46 6.60 0.68 o -2 2 4 767.10 714.51 6.42 o -1 2 4 102.18 90.57 2.24 o 0 2 4 1174.41 1187.24 5.25 o 1 2 4 45.77 71.56 2.14 o 2 2 4 395.70 348.47 4.27 o 3 2 4 93.89 74.63 1.40 o 4 2 4 7.54 8.29 1.00 o 5 2 4 2.90 2.51 1.77 o 6 2 4 230.71 243.95 6.21 o 7 2 4 0.06 -0.24 1.45 o -7 3 4 5.48 3.64 2.18 o -6 3 4 15.72 13.99 1.24 o -5 3 4 2.57 4.65 1.60 o -4 3 4 54.22 45.99 1.29 o -3 3 4 58.51 61.25 1.80 o -2 3 4 104.28 60.08 1.22 o -1 3 4 230.26 228.01 3.74 o 0 3 4 609.57 595.57 5.77 o 1 3 4 0.30 1.87 0.93 o 2 3 4 642.79 695.10 8.13 o 3 3 4 216.65 216.29 4.56 o 4 3 4 726.44 782.97 8.92 o 5 3 4 0.43 2.38 1.60 o 6 3 4 245.29 241.21 6.31 o 7 3 4 0.79 -0.83 2.00 o -7 4 4 58.25 68.25 2.86 o -6 4 4 15.89 19.30 1.57 o -5 4 4 28.43 27.85 1.37 o -4 4 4 95.74 130.62 4.07 o -3 4 4 218.61 213.15 4.26 o -2 4 4 433.04 446.29 5.74 o -1 4 4 11.21 12.03 0.78 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