#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/07/2200785.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_2200785_Fobs loop_ _publ_author_name 'Ramaswamy, S.' 'Sridhar, B.' 'Ramakrishnan, V.' 'Rajaram, R. K.' _publ_section_title ; D-Phenylglycinium perchlorate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1149 _journal_page_last o1151 _journal_volume 57 _journal_year 2001 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.4510 _cell_length_b 8.8070 _cell_length_c 22.6490 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.8321 _[local]_cod_data_source_file wn6065Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PHENYL GLYCINE PERCHLORATE' _shelx_refln_list_code 4 _shelx_f_calc_maximum 113.16 _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, z+1/2' 'x+1/2, -y+1/2, -z' '-x, 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 5178.30 4990.91 10.05 o 4 0 0 1213.33 970.93 6.20 o 6 0 0 43.69 47.47 1.44 o 1 1 0 2399.58 2344.85 25.46 o 2 1 0 504.35 503.00 3.24 o 3 1 0 45.37 48.07 1.49 o 4 1 0 52.45 37.97 1.00 o 5 1 0 1.16 2.53 0.91 o 6 1 0 104.06 87.98 2.23 o 0 2 0 278.15 635.17 32.79 o 1 2 0 6054.96 6548.94 57.92 o 2 2 0 29.39 16.31 0.43 o 3 2 0 422.08 388.56 3.65 o 4 2 0 71.01 74.34 1.96 o 5 2 0 76.05 67.23 1.70 o 6 2 0 2.47 3.82 0.67 o 1 3 0 1067.01 1158.87 6.48 o 2 3 0 58.37 68.75 1.44 o 3 3 0 83.04 87.75 1.91 o 4 3 0 2.14 9.23 0.72 o 5 3 0 4.17 3.70 0.70 o 6 3 0 14.95 13.41 0.79 o 1 4 0 1463.85 1633.35 8.41 o 2 4 0 50.83 49.09 1.40 o 3 4 0 892.60 811.01 5.57 o 4 4 0 19.19 18.86 0.82 o 5 4 0 43.57 36.59 1.08 o 6 4 0 13.01 13.72 0.77 o 1 5 0 65.93 55.51 1.60 o 2 5 0 9.70 10.27 0.92 o 3 5 0 43.33 44.63 1.38 o 4 5 0 1.07 3.60 0.62 o 5 5 0 17.79 14.85 0.80 o 0 6 0 939.71 1156.17 22.10 o 1 6 0 55.45 73.86 2.03 o 2 6 0 133.52 139.81 3.53 o 3 6 0 137.72 137.92 2.86 o 4 6 0 405.55 307.54 3.54 o 5 6 0 6.71 5.22 0.49 o 1 7 0 74.13 83.66 1.97 o 2 7 0 242.01 311.44 5.18 o 3 7 0 19.67 18.71 1.09 o 0 8 0 238.53 352.44 11.80 o 1 8 0 2.53 4.49 0.51 o 2 8 0 247.30 273.40 4.60 o 1 9 0 0.25 0.85 0.47 o 2 9 0 7.82 8.34 0.83 o 0 10 0 0.49 2.12 0.27 o 1 10 0 19.55 22.95 0.67 o 1 0 1 540.86 732.09 2.99 o 2 0 1 589.99 655.37 3.86 o 3 0 1 204.28 178.75 2.55 o 4 0 1 37.01 75.50 2.26 o 5 0 1 123.48 119.98 2.73 o 6 0 1 7.18 8.95 0.93 o -6 1 1 31.79 31.27 1.21 o -5 1 1 37.86 32.47 1.02 o -4 1 1 45.19 42.17 1.24 o -3 1 1 350.48 357.68 3.55 o -2 1 1 772.35 732.28 3.83 o -1 1 1 3551.30 4288.49 39.54 o 0 1 1 37.31 37.86 0.47 o 1 1 1 3549.98 4229.76 38.07 o 2 1 1 783.87 820.28 4.27 o -6 2 1 9.25 9.71 0.83 o -5 2 1 128.75 104.56 2.44 o -4 2 1 147.58 145.50 2.67 o -3 2 1 727.80 736.76 5.11 o -2 2 1 122.90 100.07 1.52 o -1 2 1 3357.46 3421.98 37.00 o 1 2 1 3387.45 3352.11 35.49 o 2 2 1 128.75 136.12 1.96 o -6 3 1 18.69 14.85 0.86 o -5 3 1 27.70 22.74 1.01 o -4 3 1 130.11 109.95 2.33 o -3 3 1 112.36 106.38 2.19 o -2 3 1 31.51 31.19 0.91 o -1 3 1 70.45 80.50 1.91 o 0 3 1 121.77 166.98 5.34 o 1 3 1 76.66 95.95 2.28 o 2 3 1 33.64 43.82 1.16 o -6 4 1 21.12 18.16 0.91 o -5 4 1 24.58 24.99 1.03 o -4 4 1 123.12 107.47 2.37 o -3 4 1 132.15 138.32 2.55 o -2 4 1 127.89 130.06 2.38 o -1 4 1 1755.72 2171.16 9.22 o 0 4 1 207.82 268.29 7.79 o 2 4 1 118.75 95.99 2.30 o -5 5 1 52.22 45.75 1.41 o -4 5 1 47.35 39.53 1.13 o -3 5 1 59.32 56.51 1.55 o -2 5 1 213.93 229.48 3.90 o -1 5 1 42.19 52.93 1.49 o 0 5 1 20.13 19.76 0.39 o 2 5 1 213.06 246.65 4.98 o -5 6 1 3.18 3.24 0.53 o -4 6 1 40.16 47.02 1.39 o -3 6 1 68.91 75.22 1.99 o -2 6 1 109.11 116.08 3.32 o -1 6 1 536.31 480.06 4.45 o 0 6 1 4.89 5.97 0.41 o 2 6 1 107.54 105.40 2.95 o -4 7 1 1.57 1.77 0.71 o -3 7 1 2.00 2.12 1.28 o -2 7 1 45.51 70.01 2.15 o -1 7 1 73.83 76.33 1.91 o 0 7 1 30.66 37.15 0.77 o -2 8 1 8.95 22.31 1.24 o -1 8 1 97.61 86.02 1.83 o 0 8 1 2.47 2.81 0.35 o -1 9 1 33.71 31.47 0.91 o 0 9 1 9.47 8.92 0.42 o -1 10 1 2.49 2.93 0.33 o 0 10 1 10.37 12.00 0.35 o 0 0 2 7707.37 7474.08 360.47 o 1 0 2 497.21 504.77 2.43 o 2 0 2 4873.74 4935.71 10.48 o 3 0 2 14.26 16.05 0.70 o 4 0 2 646.81 565.82 5.19 o 5 0 2 130.77 118.03 2.81 o 6 0 2 48.41 55.52 1.64 o -6 1 2 5.41 8.65 0.99 o -5 1 2 21.46 18.94 0.97 o -4 1 2 37.87 34.72 1.07 o -3 1 2 372.47 381.63 3.80 o -2 1 2 886.42 924.70 4.57 o -1 1 2 8840.58 9519.62 57.34 o 0 1 2 520.47 438.40 10.51 o 1 1 2 8777.02 8688.97 52.06 o 2 1 2 897.00 1028.41 5.05 o -6 2 2 12.75 17.98 1.06 o -5 2 2 142.45 129.49 2.81 o -4 2 2 40.70 49.37 1.55 o -3 2 2 620.24 591.65 4.69 o -2 2 2 427.84 432.83 3.21 o -1 2 2 319.46 362.80 2.41 o 0 2 2 5214.89 4679.88 127.74 o 1 2 2 332.32 457.54 2.89 o 2 2 2 425.33 482.32 3.82 o -6 3 2 39.64 40.69 1.22 o -5 3 2 17.52 17.24 0.99 o -4 3 2 339.61 288.77 3.68 o -3 3 2 63.48 63.25 1.71 o -2 3 2 430.61 472.92 3.64 o -1 3 2 21.66 19.23 0.76 o 0 3 2 4931.18 5916.59 36.65 o 1 3 2 23.41 23.11 0.95 o 2 3 2 415.55 440.84 3.74 o -6 4 2 47.72 43.58 1.27 o -5 4 2 33.49 27.96 1.13 o -4 4 2 78.66 67.40 1.71 o -3 4 2 268.18 279.76 3.53 o -2 4 2 4.56 4.85 0.57 o -1 4 2 1539.67 1452.74 6.69 o 0 4 2 3.97 6.21 0.26 o 2 4 2 4.83 4.58 0.59 o -5 5 2 30.05 24.56 1.03 o -4 5 2 55.21 49.45 1.32 o -3 5 2 92.42 99.21 2.34 o -2 5 2 158.67 156.95 3.28 o -1 5 2 103.27 96.76 1.99 o 0 5 2 797.68 898.47 7.93 o 2 5 2 155.51 158.46 3.97 o -5 6 2 2.05 2.11 0.74 o -4 6 2 97.84 89.42 2.29 o -3 6 2 119.70 117.32 2.69 o -2 6 2 522.23 570.23 6.60 o -1 6 2 107.15 104.35 2.15 o 0 6 2 630.26 686.67 5.58 o 2 6 2 524.86 498.47 6.69 o -3 7 2 213.12 227.90 4.23 o -2 7 2 9.25 9.20 1.03 o -1 7 2 169.15 148.85 2.46 o 0 7 2 4.35 4.73 0.40 o -2 8 2 30.04 28.81 1.14 o -1 8 2 1.04 2.69 0.75 o 0 8 2 73.70 77.26 1.31 o -1 9 2 21.13 17.84 0.64 o 0 9 2 9.75 9.89 0.46 o -1 10 2 17.37 14.45 0.42 o 0 10 2 9.51 8.82 0.34 o 1 0 3 1765.95 1934.35 5.09 o 2 0 3 420.80 405.27 4.03 o 3 0 3 606.65 628.11 5.04 o 4 0 3 458.59 410.71 4.69 o 5 0 3 41.52 47.31 1.50 o 6 0 3 1.27 4.86 0.94 o -6 1 3 25.04 23.10 1.24 o -5 1 3 43.40 46.28 1.33 o -4 1 3 252.59 270.42 3.76 o -3 1 3 62.45 69.76 1.93 o -2 1 3 818.30 698.80 4.00 o -1 1 3 2547.91 2471.67 5.35 o 0 1 3 929.03 1058.01 9.12 o 1 1 3 2556.54 2355.88 5.19 o 2 1 3 806.14 691.42 4.12 o -6 2 3 21.36 23.15 1.20 o -5 2 3 120.18 97.75 2.60 o -4 2 3 108.09 89.38 2.21 o -3 2 3 56.34 67.01 1.88 o -2 2 3 433.79 463.67 3.45 o -1 2 3 124.90 131.97 1.45 o 0 2 3 1.27 3.17 0.21 o 1 2 3 131.61 159.65 1.62 o 2 2 3 427.76 520.76 4.10 o -6 3 3 1.60 4.41 0.95 o -5 3 3 34.46 31.81 1.22 o -4 3 3 30.45 39.02 1.17 o -3 3 3 42.94 51.98 1.47 o -2 3 3 337.33 360.75 3.38 o -1 3 3 95.78 101.53 1.37 o 0 3 3 1.54 1.61 0.42 o 1 3 3 79.46 90.58 1.53 o 2 3 3 334.24 417.29 4.05 o -6 4 3 6.52 8.90 0.92 o -5 4 3 43.39 35.46 1.23 o -4 4 3 6.52 11.17 0.84 o -3 4 3 125.30 105.72 2.37 o -2 4 3 12.81 17.74 0.75 o -1 4 3 354.22 330.10 2.73 o 0 4 3 18.19 35.37 1.82 o 2 4 3 10.77 9.20 0.54 o -5 5 3 96.39 77.19 2.14 o -4 5 3 12.34 12.13 0.86 o -3 5 3 195.67 198.25 3.16 o -2 5 3 292.06 349.53 4.98 o -1 5 3 105.16 82.24 1.68 o 0 5 3 1910.37 2012.79 12.04 o 2 5 3 290.32 343.69 5.15 o -5 6 3 3.07 2.73 0.83 o -4 6 3 70.12 69.43 1.85 o -3 6 3 14.53 12.34 0.92 o -2 6 3 53.09 57.55 1.74 o -1 6 3 102.86 105.32 2.10 o 0 6 3 48.60 40.83 0.84 o 2 6 3 51.98 48.39 1.88 o -3 7 3 15.24 15.27 1.36 o -2 7 3 209.54 199.85 3.63 o -1 7 3 5.83 4.24 0.59 o 0 7 3 178.59 182.15 1.95 o -2 8 3 11.48 10.64 0.77 o -1 8 3 75.92 73.01 1.84 o 0 8 3 2.81 0.89 0.43 o -1 9 3 9.21 7.37 0.52 o 0 9 3 10.51 12.75 0.49 o 0 10 3 6.66 3.48 0.35 o 0 0 4 41.93 38.09 0.84 o 1 0 4 1012.40 1023.10 4.02 o 2 0 4 3062.02 3100.68 8.96 o 3 0 4 12.71 15.16 1.42 o 4 0 4 1.97 5.61 1.41 o 5 0 4 69.76 54.33 1.67 o 6 0 4 18.53 21.83 1.29 o -6 1 4 11.80 12.61 1.15 o -5 1 4 77.77 86.26 2.30 o -4 1 4 148.33 151.76 3.11 o -3 1 4 802.87 772.61 5.69 o -2 1 4 59.12 68.63 1.67 o -1 1 4 12771.13 12674.44 76.90 o 0 1 4 4357.96 3932.41 95.71 o 1 1 4 12805.36 12126.26 76.03 o 2 1 4 53.26 51.96 1.38 o -6 2 4 33.23 30.72 1.31 o -5 2 4 28.53 33.35 1.31 o -4 2 4 77.23 76.23 2.19 o -3 2 4 91.00 80.32 1.97 o -2 2 4 561.00 611.93 3.97 o -1 2 4 2345.07 2629.08 7.71 o 0 2 4 1303.84 983.66 41.70 o 1 2 4 2353.15 2645.99 8.63 o 2 2 4 552.68 687.96 4.72 o -6 3 4 17.77 20.72 1.22 o -5 3 4 8.29 8.79 1.00 o -4 3 4 427.38 385.37 4.40 o -3 3 4 319.98 356.28 3.92 o -2 3 4 306.59 282.09 2.94 o -1 3 4 1081.37 989.04 6.03 o 0 3 4 6647.55 5573.00 200.20 o 1 3 4 1063.34 931.26 5.64 o 2 3 4 316.82 395.07 4.19 o -5 4 4 15.98 18.68 1.13 o -4 4 4 15.88 20.55 0.92 o -3 4 4 23.76 22.36 0.89 o -2 4 4 261.60 275.66 3.32 o -1 4 4 94.25 146.38 2.29 o 0 4 4 253.37 268.15 1.91 o 2 4 4 267.54 360.58 4.23 o -5 5 4 21.48 20.29 1.10 o -4 5 4 57.18 56.80 1.67 o -3 5 4 183.45 179.06 3.03 o -2 5 4 306.89 334.27 4.65 o -1 5 4 325.57 283.81 3.02 o 0 5 4 145.19 129.68 2.06 o 2 5 4 307.22 255.55 3.21 o -5 6 4 5.67 4.91 0.68 o -4 6 4 18.02 13.81 0.94 o -3 6 4 120.51 109.46 2.57 o -2 6 4 110.54 107.58 2.89 o -1 6 4 31.61 35.19 1.07 o 0 6 4 4.34 2.27 0.55 o 2 6 4 111.86 97.24 2.93 o -3 7 4 313.14 338.03 5.18 o -2 7 4 240.17 208.06 3.57 o -1 7 4 368.75 332.85 3.70 o 0 7 4 80.58 86.67 1.46 o -1 8 4 42.29 50.57 1.42 o 0 8 4 13.20 14.60 0.51 o -1 9 4 62.40 59.31 1.54 o 0 9 4 69.48 72.41 1.27 o 0 10 4 14.40 13.28 0.38 o 1 0 5 383.25 381.87 2.74 o 2 0 5 995.22 972.87 6.02 o 3 0 5 67.28 70.56 2.13 o 4 0 5 114.86 92.06 2.46 o 5 0 5 143.15 133.22 3.47 o 6 0 5 47.80 61.54 1.87 o -6 1 5 8.00 8.54 1.08 o -5 1 5 25.55 22.01 1.37 o -4 1 5 520.38 500.67 5.57 o -3 1 5 218.88 183.70 3.85 o -2 1 5 74.57 90.82 1.71 o -1 1 5 2579.97 2748.38 7.56 o 0 1 5 5719.39 4850.04 156.83 o 1 1 5 2540.19 2415.74 7.53 o 2 1 5 63.59 46.70 1.17 o -6 2 5 4.35 3.78 1.39 o -5 2 5 0.91 -0.70 1.17 o -4 2 5 33.17 34.29 1.24 o -3 2 5 187.51 182.55 2.99 o -2 2 5 25.36 16.43 0.57 o -1 2 5 410.69 374.65 3.30 o 0 2 5 83.36 97.25 1.19 o 1 2 5 420.58 389.55 3.93 o 2 2 5 27.37 24.68 0.76 o -6 3 5 7.55 7.15 1.04 o -5 3 5 27.71 30.55 1.31 o -4 3 5 61.04 55.02 1.69 o -3 3 5 49.20 43.64 1.21 o -2 3 5 43.49 53.32 1.54 o -1 3 5 40.39 38.26 1.08 o 0 3 5 553.87 470.56 6.14 o 1 3 5 50.96 82.33 2.27 o 2 3 5 40.29 49.80 1.53 o -5 4 5 46.71 46.67 1.44 o -4 4 5 36.09 27.98 0.99 o -3 4 5 275.59 270.89 3.55 o -2 4 5 115.45 102.82 2.04 o -1 4 5 22.15 21.63 0.76 o 0 4 5 261.67 250.43 2.04 o 2 4 5 119.62 157.36 3.01 o -5 5 5 39.90 41.96 1.28 o -4 5 5 76.86 75.65 2.19 o -3 5 5 266.58 284.01 3.75 o -2 5 5 23.49 29.54 1.00 o -1 5 5 131.82 130.45 2.43 o 0 5 5 659.39 548.56 11.41 o 2 5 5 21.89 25.85 0.99 o -5 6 5 3.76 3.89 0.71 o -4 6 5 21.74 22.03 1.06 o -3 6 5 2.13 2.46 0.66 o -2 6 5 100.10 87.02 2.27 o -1 6 5 192.24 182.01 2.75 o 0 6 5 12.61 20.54 0.63 o 2 6 5 100.95 69.98 1.88 o -3 7 5 13.02 10.22 1.16 o -2 7 5 66.37 48.48 1.34 o -1 7 5 9.74 9.86 0.76 o 0 7 5 353.92 315.16 4.75 o -2 8 5 5.24 4.95 0.69 o -1 8 5 88.16 74.70 1.88 o 0 8 5 10.03 9.17 0.47 o 0 9 5 36.08 37.83 0.82 o 0 10 5 8.10 8.02 0.37 o 0 0 6 11787.64 11284.90 357.73 o 1 0 6 1788.83 1815.30 6.35 o 2 0 6 30.71 38.59 1.45 o 3 0 6 0.77 -0.42 0.73 o 4 0 6 52.66 52.55 1.67 o 5 0 6 1.27 -0.60 1.33 o 6 0 6 12.89 14.62 1.18 o -6 1 6 32.13 37.19 1.41 o -5 1 6 194.82 198.75 4.18 o -4 1 6 99.98 84.19 2.40 o -3 1 6 832.06 879.64 6.81 o -2 1 6 263.13 250.64 2.80 o -1 1 6 1527.04 1569.03 6.12 o 0 1 6 994.99 740.64 34.52 o 1 1 6 1512.91 1395.41 6.53 o 2 1 6 273.08 288.71 3.24 o -6 2 6 10.52 8.65 1.00 o -5 2 6 51.07 57.69 1.78 o -4 2 6 68.88 62.52 1.80 o -3 2 6 1.84 1.49 1.09 o -2 2 6 890.78 878.64 5.25 o -1 2 6 218.53 206.63 2.60 o 0 2 6 791.57 651.01 17.57 o 1 2 6 224.54 216.00 3.33 o 2 2 6 889.78 912.17 5.90 o -6 3 6 38.99 44.34 1.53 o -5 3 6 44.02 39.51 1.50 o -4 3 6 224.01 225.15 3.78 o -3 3 6 8.74 10.90 0.78 o -2 3 6 2121.42 2317.83 9.17 o -1 3 6 1319.25 1330.12 7.51 o 0 3 6 287.25 237.33 3.24 o 2 3 6 2107.46 2292.89 9.95 o -5 4 6 15.08 14.26 1.17 o -4 4 6 18.50 24.41 1.08 o -3 4 6 182.38 186.18 3.18 o -2 4 6 10.76 15.81 0.85 o -1 4 6 412.36 425.67 4.73 o 0 4 6 2.89 3.21 0.64 o 2 4 6 10.20 12.61 0.87 o -5 5 6 24.82 27.78 1.16 o -4 5 6 86.79 81.72 2.35 o -3 5 6 155.88 140.38 2.79 o -2 5 6 304.24 327.90 4.38 o -1 5 6 272.15 306.83 3.85 o 0 5 6 230.29 201.75 3.75 o 2 5 6 309.67 301.75 4.05 o -3 6 6 81.96 86.95 2.35 o -2 6 6 246.98 155.50 2.11 o -1 6 6 116.35 88.74 2.13 o 0 6 6 175.60 169.06 1.99 o 2 6 6 242.02 176.09 2.75 o -3 7 6 36.16 28.17 1.11 o -2 7 6 142.97 117.48 2.48 o -1 7 6 344.87 299.55 3.68 o 0 7 6 188.14 174.34 3.76 o -1 8 6 8.37 8.30 0.72 o 0 8 6 10.89 12.78 0.55 o 0 9 6 6.82 9.79 0.56 o 0 10 6 13.85 10.61 0.53 o 1 0 7 420.20 396.45 3.25 o 2 0 7 0.75 0.79 0.76 o 3 0 7 268.63 278.85 4.12 o 4 0 7 11.86 12.48 1.32 o 5 0 7 44.12 52.34 1.87 o 6 0 7 15.37 21.62 1.23 o -6 1 7 13.57 18.01 1.30 o -5 1 7 129.83 124.39 3.28 o -4 1 7 2.20 -0.09 1.06 o -3 1 7 520.59 519.79 5.99 o -2 1 7 93.72 117.21 2.20 o -1 1 7 568.98 567.23 4.09 o 0 1 7 13.05 9.41 0.51 o 1 1 7 568.92 505.84 4.44 o 2 1 7 87.60 88.27 2.18 o -6 2 7 7.75 7.67 1.09 o 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