#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015011.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_2015011_Fobs loop_ _publ_author_name 'Myung, Sunnie' 'Pink, Maren' 'Baik, Mu-Hyun' 'Clemmer, David E.' _publ_section_title ; DL-Proline ; _journal_coeditor_code GG1265 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o506 _journal_page_last o508 _journal_volume 61 _journal_year 2005 _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 97.041 _cell_angle_gamma 90.000 _cell_length_a 8.9906 _cell_length_b 5.2987 _cell_length_c 11.4786 _exptl_crystal_F_000 248.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file gg1265Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' proline1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 100.58 _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 _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 1969.77 1828.02 44.38 o 2 0 0 2014.26 1854.48 31.81 o 3 0 0 2104.18 2006.98 34.25 o 4 0 0 2601.84 2446.44 68.75 o 5 0 0 24.31 25.95 0.94 o 6 0 0 23.79 27.03 1.08 o 7 0 0 0.04 -0.01 0.40 o 8 0 0 20.53 22.82 1.15 o 9 0 0 35.57 42.82 1.66 o 10 0 0 3.44 4.81 0.80 o 1 1 0 1293.66 1229.04 26.49 o 2 1 0 2521.80 2683.90 32.44 o 3 1 0 23.55 22.71 0.59 o 4 1 0 4.71 4.45 0.28 o 5 1 0 33.62 36.83 0.74 o 6 1 0 0.50 0.82 0.29 o 7 1 0 78.00 80.38 1.52 o 8 1 0 16.60 17.15 0.95 o 9 1 0 147.38 182.18 3.44 o 10 1 0 15.22 14.54 0.81 o 0 2 0 10115.38 12740.68 215.31 o 1 2 0 919.54 1035.82 18.48 o 2 2 0 450.40 458.48 6.19 o 3 2 0 471.28 459.85 5.76 o 4 2 0 465.88 458.78 5.43 o 5 2 0 13.60 14.59 0.90 o 6 2 0 1.41 0.70 0.29 o 7 2 0 19.47 21.41 0.70 o 8 2 0 8.69 10.45 0.64 o 9 2 0 0.03 0.00 0.38 o 10 2 0 0.39 0.72 0.46 o 1 3 0 4.95 9.05 0.68 o 2 3 0 141.73 139.01 2.35 o 3 3 0 18.40 14.31 0.61 o 4 3 0 26.64 26.33 0.66 o 5 3 0 39.95 38.58 0.86 o 6 3 0 108.69 107.67 1.72 o 7 3 0 28.76 31.61 0.87 o 8 3 0 22.19 20.82 0.76 o 9 3 0 251.80 289.64 6.04 o 0 4 0 472.12 516.64 13.43 o 1 4 0 107.20 115.17 2.11 o 2 4 0 26.02 29.62 0.89 o 3 4 0 3.74 4.97 0.48 o 4 4 0 0.26 -0.13 0.31 o 5 4 0 89.09 80.63 1.67 o 6 4 0 34.95 31.19 1.04 o 7 4 0 26.00 28.19 1.03 o 8 4 0 5.77 6.43 0.67 o 1 5 0 7.15 6.97 0.52 o 2 5 0 6.74 3.09 0.45 o 3 5 0 10.85 9.97 0.66 o 4 5 0 61.23 58.99 1.42 o 5 5 0 0.21 -0.21 0.40 o 6 5 0 132.17 142.00 3.15 o 0 6 0 68.85 62.81 3.00 o 1 6 0 39.50 40.76 1.64 o 2 6 0 17.04 16.54 1.14 o 3 6 0 9.00 6.92 0.79 o -10 1 1 2.46 3.61 0.54 o -9 1 1 5.05 6.40 1.06 o -8 1 1 14.17 14.81 0.71 o -7 1 1 3.48 3.21 0.42 o -6 1 1 0.22 1.39 0.31 o -5 1 1 8.79 11.64 0.43 o -4 1 1 246.26 249.06 3.24 o -3 1 1 64.76 54.58 1.10 o -2 1 1 93.57 95.38 1.25 o -1 1 1 521.15 537.82 6.14 o 0 1 1 254.10 261.43 7.49 o 1 1 1 882.02 834.75 11.69 o 2 1 1 29.50 28.66 0.53 o 3 1 1 64.17 60.68 0.99 o 4 1 1 19.76 18.03 0.66 o 5 1 1 196.09 183.28 2.61 o 6 1 1 10.32 8.94 0.49 o 7 1 1 14.17 12.87 0.62 o 8 1 1 18.52 21.02 1.11 o 9 1 1 5.09 6.10 0.58 o 10 1 1 10.59 16.48 0.86 o -10 2 1 34.32 40.29 1.44 o -9 2 1 0.00 0.05 0.38 o -8 2 1 42.69 42.59 1.14 o -7 2 1 50.69 51.07 1.08 o -6 2 1 54.17 55.56 1.08 o -5 2 1 142.61 140.88 1.98 o -4 2 1 84.12 75.57 1.60 o -3 2 1 150.70 136.60 1.83 o -2 2 1 169.27 151.21 2.10 o -1 2 1 288.06 295.96 3.74 o 0 2 1 8.95 13.79 0.46 o 1 2 1 310.85 320.12 4.71 o 2 2 1 458.82 441.45 6.41 o 3 2 1 40.86 31.70 0.67 o 4 2 1 10.19 9.18 0.52 o 5 2 1 162.08 149.91 2.07 o 6 2 1 103.37 91.97 1.49 o 7 2 1 36.92 31.66 0.93 o 8 2 1 4.74 3.43 0.51 o 9 2 1 9.94 14.77 0.76 o 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54.87 1.28 o -2 5 1 7.92 5.91 0.52 o -1 5 1 10.17 14.77 0.94 o 0 5 1 8.38 12.17 0.66 o 1 5 1 17.14 22.14 0.85 o 2 5 1 78.28 70.07 2.24 o 3 5 1 2.46 0.98 0.42 o 4 5 1 36.37 32.01 1.14 o 5 5 1 0.68 0.76 0.60 o 6 5 1 86.20 88.85 2.35 o -3 6 1 75.72 69.09 1.96 o -2 6 1 16.87 15.29 1.01 o -1 6 1 1.01 0.73 0.55 o 0 6 1 0.00 0.14 0.85 o 1 6 1 75.24 68.99 3.04 o 2 6 1 77.72 79.20 2.38 o 3 6 1 1.23 0.92 0.60 o -10 0 2 5.13 5.36 0.82 o -9 0 2 26.41 30.26 1.84 o -8 0 2 154.90 151.06 3.51 o -7 0 2 114.02 116.81 2.78 o -6 0 2 1770.24 1692.12 29.02 o -5 0 2 1024.20 1067.30 18.47 o -4 0 2 1346.55 1329.61 22.73 o -3 0 2 6115.28 5849.56 99.74 o -2 0 2 2080.97 2001.55 73.05 o -1 0 2 2586.89 2606.88 44.72 o 0 0 2 1117.37 1191.50 24.48 o 1 0 2 3724.16 3651.87 87.21 o 2 0 2 62.96 42.76 1.02 o 3 0 2 724.06 697.06 12.07 o 4 0 2 169.63 160.55 3.44 o 5 0 2 108.81 78.34 1.92 o 6 0 2 472.56 473.13 8.70 o 7 0 2 315.66 321.64 6.32 o 8 0 2 125.43 130.04 3.22 o 9 0 2 0.40 0.92 0.60 o 10 0 2 9.47 14.64 1.21 o -10 1 2 0.24 1.01 0.44 o -9 1 2 64.47 66.24 1.51 o -8 1 2 50.08 44.65 1.14 o -7 1 2 101.91 94.47 1.71 o -6 1 2 396.49 400.09 5.26 o -5 1 2 191.31 170.31 2.27 o -4 1 2 103.55 94.58 1.37 o -3 1 2 20.61 24.94 0.51 o -2 1 2 2299.91 2415.61 27.43 o -1 1 2 1954.87 2165.56 27.96 o 0 1 2 1360.21 1442.75 31.01 o 1 1 2 85.04 58.56 0.98 o 2 1 2 63.47 40.98 0.65 o 3 1 2 710.80 718.70 8.62 o 4 1 2 525.68 522.64 6.56 o 5 1 2 607.76 594.36 7.50 o 6 1 2 49.20 54.57 1.14 o 7 1 2 0.52 0.86 0.34 o 8 1 2 185.34 192.93 3.03 o 9 1 2 0.17 0.22 0.41 o 10 1 2 0.01 -0.43 0.44 o -10 2 2 0.16 0.07 0.44 o -9 2 2 3.12 4.42 0.62 o -8 2 2 36.83 32.89 1.00 o -7 2 2 28.00 24.65 0.76 o -6 2 2 680.52 663.51 7.88 o -5 2 2 229.33 241.09 3.11 o -4 2 2 611.50 606.06 7.07 o -3 2 2 1100.98 1045.06 11.88 o -2 2 2 545.01 557.37 6.44 o -1 2 2 535.95 590.84 7.74 o 0 2 2 71.45 83.91 6.56 o 1 2 2 323.89 360.14 16.50 o 2 2 2 28.18 29.66 0.75 o 3 2 2 354.36 371.47 6.55 o 4 2 2 32.53 30.74 0.71 o 5 2 2 106.92 96.96 1.49 o 6 2 2 99.48 88.83 1.45 o 7 2 2 297.24 310.92 5.10 o 8 2 2 156.62 163.86 3.08 o 9 2 2 3.95 3.92 0.55 o -9 3 2 0.63 0.14 0.56 o -8 3 2 0.03 -0.05 0.35 o -7 3 2 59.35 54.49 1.17 o -6 3 2 90.44 90.08 1.53 o -5 3 2 1.32 1.75 0.30 o -4 3 2 90.53 78.04 1.36 o -3 3 2 0.28 0.22 0.22 o -2 3 2 475.06 495.20 5.84 o -1 3 2 221.44 240.56 6.39 o 0 3 2 163.11 202.88 3.27 o 1 3 2 102.04 111.63 2.38 o 2 3 2 10.97 12.47 0.56 o 3 3 2 448.20 437.57 6.55 o 4 3 2 185.72 185.01 3.16 o 5 3 2 147.54 139.89 2.24 o 6 3 2 156.83 161.27 2.35 o 7 3 2 42.49 45.35 1.04 o 8 3 2 56.09 61.83 1.64 o 9 3 2 6.97 7.99 0.67 o -8 4 2 3.16 3.39 0.49 o -7 4 2 0.08 0.26 0.35 o -6 4 2 121.59 122.47 1.97 o -5 4 2 0.58 0.40 0.32 o -4 4 2 184.35 168.08 3.21 o -3 4 2 6.02 4.95 0.38 o -2 4 2 6.17 5.90 0.36 o -1 4 2 39.38 38.23 1.40 o 0 4 2 68.14 70.27 2.04 o 1 4 2 42.24 37.82 1.04 o 2 4 2 44.27 42.94 1.14 o 3 4 2 206.47 188.16 3.26 o 4 4 2 172.16 164.41 2.99 o 5 4 2 79.91 76.46 1.82 o 6 4 2 12.42 12.60 0.76 o 7 4 2 218.10 223.46 3.68 o -6 5 2 14.62 14.04 0.83 o -5 5 2 16.35 17.76 0.94 o -4 5 2 59.71 60.57 1.40 o -3 5 2 7.94 7.32 0.54 o -2 5 2 156.72 151.63 3.06 o -1 5 2 42.89 39.95 1.05 o 0 5 2 3.30 5.52 1.98 o 1 5 2 167.94 190.16 3.32 o 2 5 2 2.93 1.92 0.44 o 3 5 2 220.35 240.18 4.09 o 4 5 2 49.99 50.84 1.46 o 5 5 2 1.02 0.80 0.50 o 6 5 2 71.33 79.96 1.85 o -3 6 2 0.29 -0.63 0.63 o -2 6 2 0.63 0.01 0.69 o -1 6 2 0.17 -0.26 0.68 o 0 6 2 14.45 17.47 1.38 o 1 6 2 19.64 23.96 1.61 o 2 6 2 44.78 45.12 5.56 o -10 1 3 0.44 0.10 0.41 o -9 1 3 0.00 -0.39 0.39 o -8 1 3 0.11 0.64 0.39 o -7 1 3 61.47 63.53 1.33 o -6 1 3 0.28 -0.15 0.28 o -5 1 3 38.10 31.81 0.98 o -4 1 3 150.82 156.07 2.53 o -3 1 3 187.29 191.05 3.23 o -2 1 3 136.78 120.09 1.58 o -1 1 3 209.67 219.97 3.06 o 0 1 3 363.66 392.39 5.19 o 1 1 3 21.58 18.79 0.52 o 2 1 3 490.76 476.82 6.63 o 3 1 3 1.32 2.65 0.22 o 4 1 3 0.67 0.09 0.20 o 5 1 3 91.84 91.56 1.55 o 6 1 3 53.48 56.72 1.61 o 7 1 3 11.78 10.82 0.63 o 8 1 3 2.33 2.57 0.53 o 9 1 3 25.94 32.07 1.09 o -10 2 3 9.04 9.61 0.73 o 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1.19 0.36 o -5 4 3 14.87 12.56 0.57 o -4 4 3 1.59 1.61 0.31 o -3 4 3 3.32 2.36 0.31 o -2 4 3 3.99 4.13 0.49 o -1 4 3 31.27 31.24 1.08 o 0 4 3 156.04 169.24 5.69 o 1 4 3 169.72 185.12 3.51 o 2 4 3 44.92 44.76 1.39 o 3 4 3 32.81 28.01 1.37 o 4 4 3 91.26 90.65 1.80 o 5 4 3 104.24 104.94 2.04 o 6 4 3 47.82 47.58 1.30 o 7 4 3 0.10 0.32 0.47 o -6 5 3 8.26 5.43 0.60 o -5 5 3 39.04 38.59 1.15 o -4 5 3 1.81 2.98 0.45 o -3 5 3 0.08 0.06 0.40 o -2 5 3 8.17 6.45 0.51 o -1 5 3 0.12 -0.08 0.41 o 0 5 3 5.86 8.02 0.69 o 1 5 3 7.39 8.74 0.73 o 2 5 3 21.77 19.74 0.99 o 3 5 3 61.47 60.55 1.76 o 4 5 3 0.05 -0.12 0.48 o 5 5 3 21.71 24.34 1.20 o -2 6 3 6.14 5.60 0.98 o -1 6 3 12.89 20.41 1.54 o 0 6 3 176.50 191.16 5.14 o 1 6 3 50.26 61.97 2.57 o 2 6 3 1.27 0.17 1.19 o -10 0 4 88.75 101.20 2.92 o -9 0 4 38.30 40.95 1.66 o -8 0 4 14.32 17.25 1.07 o -7 0 4 127.11 123.68 3.18 o -6 0 4 278.64 261.86 6.35 o -5 0 4 544.23 507.08 9.18 o -4 0 4 386.13 432.41 13.81 o -3 0 4 318.09 315.58 5.79 o -2 0 4 725.32 846.73 14.60 o -1 0 4 11.36 13.65 0.57 o 0 0 4 40.83 39.92 1.87 o 1 0 4 888.27 886.99 15.25 o 2 0 4 2665.14 2845.98 48.42 o 3 0 4 149.94 156.16 6.37 o 4 0 4 390.46 392.08 12.95 o 5 0 4 29.41 26.22 1.06 o 6 0 4 297.06 287.21 5.68 o 7 0 4 96.15 96.20 3.24 o 8 0 4 7.38 5.66 0.82 o 9 0 4 1.76 2.76 0.79 o -10 1 4 0.23 0.08 0.41 o -9 1 4 0.51 0.53 0.40 o -8 1 4 734.78 732.80 10.12 o -7 1 4 326.46 316.44 4.41 o -6 1 4 111.86 102.80 1.77 o -5 1 4 542.96 565.15 7.19 o -4 1 4 750.95 762.70 9.45 o -3 1 4 85.32 83.14 1.24 o -2 1 4 268.41 275.24 5.41 o -1 1 4 406.64 511.36 9.46 o 0 1 4 86.85 113.67 3.12 o 1 1 4 72.50 61.36 1.20 o 2 1 4 136.22 150.26 2.42 o 3 1 4 1.09 0.75 0.21 o 4 1 4 269.75 267.57 3.63 o 5 1 4 0.86 1.18 0.31 o 6 1 4 36.01 37.43 0.98 o 7 1 4 134.92 125.45 2.18 o 8 1 4 12.82 9.89 0.85 o 9 1 4 5.51 2.53 0.53 o -9 2 4 6.62 9.56 0.86 o -8 2 4 0.90 1.41 0.39 o -7 2 4 26.25 23.81 0.82 o -6 2 4 32.30 27.33 0.76 o -5 2 4 127.19 119.95 1.80 o -4 2 4 68.92 59.71 1.05 o -3 2 4 89.22 91.89 1.54 o -2 2 4 18.56 20.79 0.61 o -1 2 4 87.12 97.49 2.01 o 0 2 4 0.58 1.64 0.78 o 1 2 4 1274.76 1400.20 21.26 o 2 2 4 2072.44 2151.62 32.45 o 3 2 4 0.11 0.21 0.28 o 4 2 4 409.22 432.31 5.21 o 5 2 4 114.74 115.66 1.89 o 6 2 4 132.78 122.55 2.43 o 7 2 4 5.08 3.31 0.46 o 8 2 4 16.40 15.36 1.04 o 9 2 4 0.01 -0.02 0.45 o -9 3 4 0.16 -0.15 0.39 o -8 3 4 123.89 124.29 2.10 o -7 3 4 121.18 118.79 1.97 o -6 3 4 36.92 34.95 0.89 o -5 3 4 148.53 141.87 2.41 o -4 3 4 44.03 39.86 0.86 o -3 3 4 3.11 1.85 0.26 o -2 3 4 22.90 20.36 0.65 o -1 3 4 125.14 116.55 2.37 o 0 3 4 127.87 123.14 2.48 o 1 3 4 12.60 11.48 0.90 o 2 3 4 4.12 3.59 0.46 o 3 3 4 48.26 48.05 1.36 o 4 3 4 306.18 308.68 4.67 o 5 3 4 0.53 1.02 0.36 o 6 3 4 34.17 33.25 0.85 o 7 3 4 0.13 0.42 0.49 o 8 3 4 0.97 0.14 0.67 o -7 4 4 2.46 2.61 0.43 o -6 4 4 22.88 22.02 0.76 o -5 4 4 0.07 -0.17 0.29 o -4 4 4 4.77 5.91 0.42 o -3 4 4 74.52 65.87 1.57 o -2 4 4 284.16 294.50 4.26 o -1 4 4 91.64 98.05 2.56 o 0 4 4 8.60 13.03 2.67 o 1 4 4 1061.27 1103.84 17.21 o 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