#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/30/2013052.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_2013052_Fobs loop_ _publ_author_name 'Rodrigues, V. H.' 'Paix\~ao, J. A.' 'Costa, M. M. R. R.' 'Matos Beja, A.' _publ_section_title ; Glycinium trifluoroacetate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o658 _journal_page_last o660 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.670 _cell_angle_gamma 90.000 _cell_length_a 4.9598 _cell_length_b 12.2390 _cell_length_c 12.0150 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file sk1592Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' trifluoracetato de glicina P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 96.62 _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+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l 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o 0 6 0 309.32 328.44 3.29 o 1 6 0 204.29 200.43 1.97 o 2 6 0 13.80 16.30 0.61 o 3 6 0 27.33 30.17 0.75 o 4 6 0 54.62 56.37 1.02 o 5 6 0 50.29 49.06 0.92 o 1 7 0 85.78 95.71 0.99 o 2 7 0 131.27 138.70 1.34 o 3 7 0 4.91 4.04 0.68 o 4 7 0 250.40 264.84 2.71 o 5 7 0 4.07 5.09 0.75 o 0 8 0 223.05 243.25 2.48 o 1 8 0 1232.47 1276.67 8.42 o 2 8 0 115.40 111.28 1.13 o 3 8 0 19.82 19.08 0.81 o 4 8 0 16.93 16.74 0.88 o 5 8 0 4.57 3.12 0.78 o 1 9 0 23.72 20.96 0.68 o 2 9 0 185.76 179.33 1.72 o 3 9 0 70.15 71.60 1.09 o 4 9 0 15.20 14.29 0.75 o 5 9 0 10.00 7.46 0.81 o 0 10 0 15.01 19.22 0.71 o 1 10 0 80.73 78.64 0.99 o 2 10 0 0.75 -2.17 2.17 o 3 10 0 99.85 100.09 1.26 o 4 10 0 17.17 17.65 0.81 o 1 11 0 24.01 21.29 0.82 o 2 11 0 92.16 97.04 1.23 o 3 11 0 6.91 5.70 0.68 o 4 11 0 2.19 -0.51 1.70 o 0 12 0 49.41 46.15 0.99 o 1 12 0 66.19 63.88 1.06 o 2 12 0 2.10 0.58 2.27 o 3 12 0 1.60 -0.07 1.56 o 4 12 0 0.58 1.39 0.75 o 1 13 0 71.09 76.04 0.92 o 2 13 0 0.78 -0.31 1.56 o 3 13 0 2.60 3.02 0.71 o 0 14 0 16.07 18.77 0.78 o 1 14 0 21.37 19.52 0.78 o 2 14 0 7.25 6.48 0.75 o 1 15 0 0.48 0.47 0.75 o 2 15 0 0.28 0.41 1.73 o -6 1 1 28.50 29.85 0.88 o -5 1 1 415.51 425.85 4.33 o -4 1 1 52.95 55.37 0.88 o -3 1 1 393.82 418.95 4.06 o -2 1 1 719.01 792.06 5.11 o -1 1 1 1913.02 2098.54 6.54 o 1 1 1 2476.21 2330.59 7.61 o 2 1 1 250.99 269.35 2.68 o 3 1 1 13.21 13.99 0.65 o 4 1 1 3.31 2.07 2.10 o 5 1 1 29.59 27.65 0.78 o 6 1 1 11.96 13.51 0.85 o -6 2 1 9.17 9.91 0.78 o -5 2 1 7.98 8.69 0.88 o -4 2 1 32.87 32.80 0.82 o -3 2 1 37.57 36.88 0.71 o -2 2 1 258.55 260.25 2.58 o -1 2 1 2412.17 2398.38 7.72 o 0 2 1 34.52 30.66 0.30 o 1 2 1 3257.49 3304.21 9.77 o 2 2 1 550.37 552.16 4.58 o 3 2 1 1528.60 1669.29 9.56 o 4 2 1 178.83 180.38 1.89 o 5 2 1 31.40 32.13 0.82 o -6 3 1 21.18 20.74 0.88 o -5 3 1 10.31 11.40 0.88 o -4 3 1 7.36 8.04 0.68 o -3 3 1 872.49 922.45 6.98 o -2 3 1 59.27 69.59 0.68 o -1 3 1 66.40 62.71 0.62 o 0 3 1 2977.28 2584.18 52.90 o 1 3 1 505.74 448.51 3.63 o 2 3 1 13.87 13.86 0.54 o 3 3 1 35.68 37.41 0.75 o 4 3 1 7.98 7.77 0.75 o 5 3 1 1.24 1.09 1.53 o -6 4 1 1.28 1.05 0.78 o -5 4 1 11.15 9.54 0.68 o -4 4 1 0.24 0.51 0.68 o -3 4 1 3.89 7.63 0.61 o -2 4 1 42.53 48.12 0.65 o -1 4 1 300.46 286.74 2.78 o 0 4 1 214.05 175.03 3.57 o 1 4 1 3599.67 3644.10 11.72 o 2 4 1 3392.03 3687.39 13.41 o 3 4 1 107.04 109.99 1.09 o 4 4 1 34.71 40.61 0.92 o 5 4 1 0.02 -0.54 1.56 o -5 5 1 17.52 16.87 0.75 o -4 5 1 231.76 237.05 2.41 o -3 5 1 25.70 24.57 0.71 o -2 5 1 2.61 2.61 0.51 o -1 5 1 175.50 165.51 1.62 o 0 5 1 907.33 859.54 22.43 o 1 5 1 174.56 177.06 1.80 o 2 5 1 26.91 25.56 0.61 o 3 5 1 13.18 11.81 0.64 o 4 5 1 13.86 10.69 0.78 o 5 5 1 2.88 3.70 0.71 o -5 6 1 4.00 2.10 0.71 o -4 6 1 46.11 40.19 0.95 o -3 6 1 31.83 33.68 0.75 o -2 6 1 641.51 695.04 5.91 o -1 6 1 12.75 11.24 0.51 o 0 6 1 46.13 42.70 0.43 o 1 6 1 24.67 31.34 0.58 o 2 6 1 1345.41 1454.70 8.83 o 3 6 1 3.80 7.57 0.68 o 4 6 1 0.01 -1.56 2.34 o 5 6 1 0.07 1.02 0.71 o -5 7 1 14.89 13.85 0.78 o -4 7 1 361.52 363.57 3.59 o -3 7 1 236.91 245.40 2.44 o -2 7 1 19.54 20.72 0.65 o -1 7 1 1.42 2.37 0.47 o 0 7 1 430.73 432.94 4.98 o 1 7 1 6.08 6.52 0.54 o 2 7 1 215.28 204.57 2.00 o 3 7 1 268.91 259.95 2.72 o 4 7 1 7.01 5.39 0.81 o 5 7 1 74.91 68.64 1.05 o -5 8 1 52.68 51.74 0.95 o -4 8 1 4.33 0.81 2.48 o -3 8 1 11.67 10.45 0.78 o -2 8 1 165.52 166.32 1.68 o -1 8 1 1026.43 1011.98 7.47 o 0 8 1 90.84 81.89 1.35 o 1 8 1 2.94 4.31 0.58 o 2 8 1 24.81 26.70 0.71 o 3 8 1 194.67 204.33 1.99 o 4 8 1 8.21 7.60 0.68 o 5 8 1 9.27 8.65 0.81 o -5 9 1 37.40 34.21 0.92 o -4 9 1 0.25 -1.49 1.49 o -3 9 1 23.84 21.84 0.88 o -2 9 1 67.18 60.28 0.92 o -1 9 1 584.25 572.98 5.46 o 0 9 1 9.05 8.34 1.93 o 1 9 1 15.62 13.92 0.65 o 2 9 1 0.00 0.34 0.64 o 3 9 1 77.55 76.53 1.12 o 4 9 1 59.15 57.65 0.95 o -4 10 1 64.75 61.98 0.95 o -3 10 1 50.11 50.43 1.05 o -2 10 1 17.93 17.59 0.81 o -1 10 1 18.79 16.77 0.71 o 0 10 1 2.05 3.10 1.34 o 1 10 1 10.40 10.79 0.71 o 2 10 1 62.67 64.36 1.02 o 3 10 1 204.62 204.17 2.12 o 4 10 1 72.72 67.11 0.99 o -4 11 1 1.27 1.46 1.66 o -3 11 1 0.42 0.41 0.64 o -2 11 1 149.56 159.83 1.50 o -1 11 1 10.53 8.82 0.75 o 0 11 1 79.13 76.45 0.73 o 1 11 1 19.58 24.62 0.81 o 2 11 1 40.65 40.52 0.99 o 3 11 1 3.86 6.11 0.68 o 4 11 1 17.70 15.58 0.81 o -4 12 1 1.85 0.44 1.76 o -3 12 1 7.46 7.91 0.71 o -2 12 1 1.87 -0.64 2.31 o -1 12 1 17.95 20.57 0.85 o 0 12 1 74.29 71.50 0.77 o 1 12 1 37.52 36.70 0.95 o 2 12 1 37.51 33.40 0.78 o 3 12 1 11.98 10.62 0.75 o -3 13 1 1.07 0.58 1.63 o -2 13 1 0.04 -1.53 1.53 o -1 13 1 4.20 3.49 0.64 o 0 13 1 69.85 74.17 0.83 o 1 13 1 101.34 101.85 1.06 o 2 13 1 2.69 2.82 0.71 o 3 13 1 0.03 1.29 1.70 o -3 14 1 2.10 1.59 1.76 o -2 14 1 1.93 1.02 1.59 o -1 14 1 2.90 1.90 0.71 o 0 14 1 6.71 7.06 0.50 o 1 14 1 2.86 1.39 1.66 o 2 14 1 11.03 11.23 0.78 o -2 15 1 16.25 18.50 0.85 o -1 15 1 21.19 21.49 0.85 o 0 15 1 14.96 17.22 2.07 o 1 15 1 1.75 0.00 1.70 o -6 0 2 127.65 128.63 1.26 o -5 0 2 49.50 50.39 1.05 o -4 0 2 481.88 460.44 4.65 o -3 0 2 0.32 -1.59 1.59 o -2 0 2 829.34 883.87 5.36 o -1 0 2 219.56 174.28 1.77 o 0 0 2 1630.58 1876.61 3.95 o 1 0 2 7229.62 7236.96 16.37 o 2 0 2 148.25 142.85 1.41 o 3 0 2 467.95 505.44 4.84 o 4 0 2 428.19 460.28 4.62 o 5 0 2 77.70 80.96 0.99 o -6 1 2 21.68 22.00 0.88 o -5 1 2 0.01 1.76 0.81 o -4 1 2 0.05 1.76 1.93 o -3 1 2 1.04 -0.44 1.63 o -2 1 2 6377.83 7203.71 17.81 o -1 1 2 1375.95 1175.69 5.13 o 0 1 2 13.76 18.30 0.29 o 1 1 2 28.28 25.24 0.51 o 2 1 2 40.14 38.17 0.61 o 3 1 2 31.36 39.98 0.75 o 4 1 2 0.83 0.92 2.31 o 5 1 2 0.32 0.92 0.68 o -6 2 2 1.39 -0.54 1.80 o -5 2 2 93.76 101.15 1.26 o -4 2 2 46.77 48.61 0.88 o -3 2 2 0.08 1.22 1.70 o -2 2 2 741.45 751.21 5.10 o -1 2 2 14.16 25.16 0.48 o 0 2 2 2864.39 2753.55 19.80 o 1 2 2 247.76 233.46 2.25 o 2 2 2 114.06 106.43 1.03 o 3 2 2 149.08 163.74 1.58 o 4 2 2 100.82 100.73 1.16 o 5 2 2 12.76 12.62 0.71 o -6 3 2 8.85 8.35 0.78 o -5 3 2 111.69 117.13 1.33 o -4 3 2 0.16 -2.07 2.07 o -3 3 2 1707.20 1790.88 9.81 o -2 3 2 16.68 19.81 0.54 o -1 3 2 6214.51 5784.45 14.77 o 0 3 2 53.74 52.92 2.53 o 1 3 2 0.44 -0.20 0.47 o 2 3 2 683.88 710.77 5.50 o 3 3 2 202.75 205.93 2.10 o 4 3 2 21.56 22.21 0.85 o 5 3 2 10.44 9.98 0.75 o -6 4 2 8.12 9.06 0.81 o -5 4 2 13.55 14.29 0.88 o -4 4 2 6.96 8.41 0.71 o -3 4 2 16.37 19.36 0.65 o -2 4 2 170.55 187.92 1.90 o -1 4 2 215.00 210.42 2.12 o 0 4 2 0.35 -0.72 1.92 o 1 4 2 2205.61 2178.85 9.04 o 2 4 2 1.17 0.51 1.63 o 3 4 2 28.27 27.86 0.75 o 4 4 2 131.68 126.46 1.30 o 5 4 2 1.14 0.58 1.59 o -6 5 2 1.01 0.64 0.78 o -5 5 2 15.32 12.63 0.71 o -4 5 2 95.77 93.11 1.13 o -3 5 2 0.01 -1.83 1.83 o -2 5 2 1.77 0.78 1.49 o -1 5 2 150.03 156.10 1.55 o 0 5 2 2372.60 2323.40 96.37 o 1 5 2 392.97 400.33 3.66 o 2 5 2 0.03 -1.66 1.66 o 3 5 2 77.79 82.90 0.95 o 4 5 2 1.13 1.63 2.27 o 5 5 2 38.10 34.59 0.88 o -5 6 2 14.99 12.83 0.71 o -4 6 2 12.84 12.56 0.78 o -3 6 2 293.38 286.67 2.87 o -2 6 2 73.81 67.04 0.82 o -1 6 2 101.36 105.89 1.10 o 0 6 2 824.10 769.51 17.85 o 1 6 2 16.85 20.65 0.58 o 2 6 2 189.95 186.58 1.96 o 3 6 2 74.85 71.17 0.95 o 4 6 2 6.43 7.43 0.81 o 5 6 2 4.64 1.66 1.70 o -5 7 2 0.01 -0.47 1.66 o -4 7 2 47.46 49.88 1.02 o -3 7 2 0.52 -2.04 2.04 o -2 7 2 11.20 9.06 0.61 o -1 7 2 815.01 807.77 6.29 o 0 7 2 308.66 296.73 8.40 o 1 7 2 8.36 9.27 0.58 o 2 7 2 508.95 539.97 5.26 o 3 7 2 77.69 72.36 1.02 o 4 7 2 2.18 0.88 2.37 o 5 7 2 7.93 7.16 0.81 o -5 8 2 7.33 6.62 0.75 o -4 8 2 21.99 21.73 0.92 o -3 8 2 101.08 101.23 1.16 o -2 8 2 4.45 4.92 0.64 o -1 8 2 44.15 43.66 0.75 o 0 8 2 207.39 227.22 3.57 o 1 8 2 0.36 -1.15 1.73 o 2 8 2 79.51 73.22 0.95 o 3 8 2 18.22 15.45 0.81 o 4 8 2 1.51 0.92 0.68 o 5 8 2 42.94 40.27 0.99 o -5 9 2 18.46 19.14 0.85 o -4 9 2 19.84 17.28 0.75 o -3 9 2 187.84 181.80 1.82 o -2 9 2 273.18 280.79 2.79 o -1 9 2 292.98 299.41 3.01 o 0 9 2 6.86 7.32 0.43 o 1 9 2 14.50 13.99 0.68 o 2 9 2 356.66 371.51 3.64 o 3 9 2 0.24 -0.92 2.31 o 4 9 2 0.02 0.34 0.71 o -4 10 2 2.05 2.00 0.68 o -3 10 2 18.69 19.72 0.88 o -2 10 2 0.48 0.14 2.17 o -1 10 2 98.43 99.84 1.06 o 0 10 2 37.35 39.39 0.58 o 1 10 2 58.73 57.21 0.92 o 2 10 2 112.20 110.64 1.23 o 3 10 2 13.77 14.42 0.71 o 4 10 2 1.28 -1.76 1.76 o -4 11 2 5.44 5.50 0.75 o -3 11 2 27.60 27.88 0.75 o -2 11 2 338.84 341.44 3.31 o -1 11 2 14.59 17.11 0.78 o 0 11 2 0.01 -0.21 1.46 o 1 11 2 3.17 0.54 2.14 o 2 11 2 46.39 43.89 1.02 o 3 11 2 0.98 0.58 1.56 o 4 11 2 16.59 17.72 0.85 o -4 12 2 0.99 0.75 1.76 o -3 12 2 16.76 17.04 0.75 o -2 12 2 15.84 17.85 0.88 o -1 12 2 3.94 3.12 0.78 o 0 12 2 7.10 5.10 2.21 o 1 12 2 58.87 61.37 1.05 o 2 12 2 3.67 4.55 0.64 o 3 12 2 23.61 22.92 0.81 o -3 13 2 0.07 0.03 1.63 o -2 13 2 8.04 7.16 0.68 o -1 13 2 0.32 -1.46 1.46 o 0 13 2 15.24 14.10 0.61 o 1 13 2 25.63 23.57 0.78 o 2 13 2 2.22 3.15 0.71 o 3 13 2 4.75 4.38 0.78 o -3 14 2 19.66 21.11 0.88 o -2 14 2 1.87 1.19 1.63 o -1 14 2 55.47 60.87 0.95 o 0 14 2 9.09 7.20 0.54 o 1 14 2 42.34 42.85 0.88 o 2 14 2 38.38 36.42 0.92 o -2 15 2 0.13 1.36 1.70 o -1 15 2 1.40 1.42 0.75 o 0 15 2 2.09 -0.08 1.18 o 1 15 2 15.35 17.44 0.81 o -6 1 3 3.39 2.65 0.78 o -5 1 3 0.40 -1.66 2.27 o -4 1 3 59.02 53.38 0.89 o -3 1 3 434.54 456.87 4.25 o -2 1 3 1597.14 1616.28 7.62 o -1 1 3 353.95 349.01 3.05 o 0 1 3 5118.88 5244.14 132.35 o 1 1 3 9335.76 9338.94 20.89 o 2 1 3 428.10 453.75 4.47 o 3 1 3 0.01 0.37 1.70 o 4 1 3 153.32 155.01 1.54 o 5 1 3 0.63 0.92 1.63 o -6 2 3 17.32 18.43 0.85 o -5 2 3 111.13 111.72 1.30 o -4 2 3 10.14 9.74 0.71 o -3 2 3 67.42 61.31 0.78 o -2 2 3 139.97 136.16 1.38 o -1 2 3 172.76 172.37 1.74 o 0 2 3 2241.50 2117.51 5.44 o 1 2 3 7.61 9.23 0.51 o 2 2 3 0.04 -1.53 1.53 o 3 2 3 1.48 0.31 1.73 o 4 2 3 0.29 -1.56 2.31 o 5 2 3 32.47 31.22 0.85 o -6 3 3 11.42 11.16 0.81 o -5 3 3 172.09 171.25 1.75 o -4 3 3 0.06 1.22 1.97 o -3 3 3 114.90 116.24 1.16 o -2 3 3 100.92 121.61 1.17 o -1 3 3 2271.93 2234.00 8.56 o 0 3 3 513.24 553.59 2.83 o 1 3 3 185.95 191.14 2.01 o 2 3 3 19.35 19.57 0.54 o 3 3 3 68.62 66.23 0.89 o 4 3 3 0.08 -0.78 2.34 o 5 3 3 1.95 1.19 1.66 o -6 4 3 13.71 12.76 0.85 o -5 4 3 57.99 58.68 1.12 o -4 4 3 461.19 452.98 4.49 o -3 4 3 270.42 277.31 2.73 o -2 4 3 466.93 447.51 4.39 o -1 4 3 1410.96 1257.32 6.68 o 0 4 3 2.82 1.68 0.53 o 1 4 3 268.80 287.21 2.82 o 2 4 3 1046.70 1102.55 7.47 o 3 4 3 101.31 112.27 1.16 o 4 4 3 10.29 9.23 0.81 o 5 4 3 0.66 1.25 0.71 o -6 5 3 2.80 2.14 0.78 o -5 5 3 1.12 1.76 0.64 o -4 5 3 318.03 316.96 3.14 o -3 5 3 70.47 69.97 0.89 o -2 5 3 2.69 3.02 0.47 o -1 5 3 32.52 35.90 0.58 o 0 5 3 804.94 762.25 31.52 o 1 5 3 16.04 15.56 0.54 o 2 5 3 46.92 54.15 0.78 o 3 5 3 61.61 56.34 0.92 o 4 5 3 36.95 38.53 0.99 o 5 5 3 0.00 -1.70 1.70 o -5 6 3 0.53 0.51 1.49 o -4 6 3 10.44 9.43 0.81 o -3 6 3 575.69 568.57 5.56 o -2 6 3 0.57 -1.66 1.66 o -1 6 3 178.16 184.19 1.86 o 0 6 3 279.69 284.26 12.62 o 1 6 3 14.25 16.23 0.58 o 2 6 3 20.64 23.88 0.68 o 3 6 3 35.24 38.40 0.88 o 4 6 3 43.62 47.93 1.05 o 5 6 3 35.50 36.93 0.95 o -5 7 3 4.16 3.66 0.71 o -4 7 3 92.67 97.99 1.23 o -3 7 3 227.26 221.39 2.30 o -2 7 3 389.97 407.69 4.08 o -1 7 3 32.93 26.90 0.65 o 0 7 3 1346.88 1341.55 29.60 o 1 7 3 514.30 538.42 4.89 o 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