#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/54/2105468.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_2105468_Fobs loop_ _publ_author_name 'Reibenspies, Joseph' 'Bhuvanesh, Nattamai' _publ_section_title ; Absolute structure of R-({-})-2-methylpiperazine and S-(+)-2-methylpiperazine ; _journal_coeditor_code RY5050 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 288 _journal_page_last 293 _journal_volume 69 _journal_year 2013 _cell_angle_alpha 90.000 _cell_angle_beta 107.018 _cell_angle_gamma 90.000 _cell_length_a 6.0262 _cell_length_b 11.5550 _cell_length_c 7.1392 _exptl_crystal_F_000 261.00 _reflns_d_resolution_high 0.8600 _[local]_cod_data_source_file ry5050smpipbrsup5.hkl _[local]_cod_data_source_block smpipbr #BEGIN Tags that were not found in dictionaries: _shelx_title ' smpipbr in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 150.80 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_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 -13 0 714.84 719.14 18.85 o 0 -12 0 881.35 896.68 28.83 o 1 -12 0 109.99 107.01 4.43 o 2 -12 0 524.72 516.07 17.12 o 1 -11 0 298.99 294.09 9.05 o 2 -11 0 986.20 982.37 31.96 o 3 -11 0 992.61 976.40 44.80 o 0 -10 0 2513.95 2537.24 117.27 o 1 -10 0 108.21 101.12 4.51 o 2 -10 0 71.27 78.63 5.20 o 3 -10 0 35.95 40.95 5.63 o 1 -9 0 3003.97 2999.76 76.03 o 2 -9 0 501.38 500.06 14.74 o 3 -9 0 444.39 471.63 18.57 o 4 -9 0 662.34 689.57 38.44 o 0 -8 0 57.45 57.91 2.61 o 1 -8 0 1210.28 1192.21 19.03 o 2 -8 0 844.12 850.88 18.25 o 3 -8 0 762.09 805.81 53.74 o 4 -8 0 1148.51 1171.20 40.33 o 5 -8 0 12.78 13.06 4.20 o 1 -7 0 2875.45 2948.92 39.51 o 2 -7 0 802.70 805.67 12.62 o 3 -7 0 884.20 871.39 22.22 o 4 -7 0 649.71 616.78 24.35 o 5 -7 0 213.15 203.48 12.70 o 0 -6 0 8395.17 8950.82 189.41 o 1 -6 0 761.93 774.64 12.81 o 2 -6 0 1176.71 1109.46 15.64 o 3 -6 0 242.41 227.48 6.32 o 4 -6 0 160.43 159.34 8.42 o 5 -6 0 2452.44 2328.40 120.94 o 1 -5 0 166.73 151.47 2.78 o 2 -5 0 2996.26 2904.40 45.37 o 3 -5 0 3365.88 3220.22 57.57 o 4 -5 0 115.67 111.12 6.11 o 5 -5 0 395.11 377.13 22.59 o 6 -5 0 94.09 100.19 8.10 o 0 -4 0 6304.37 6538.33 116.35 o 1 -4 0 1230.32 1146.90 15.74 o 2 -4 0 1902.37 1886.18 23.95 o 3 -4 0 1136.38 1124.36 21.16 o 4 -4 0 1511.82 1566.75 40.31 o 5 -4 0 1699.35 1628.93 86.39 o 6 -4 0 79.28 88.57 8.44 o 1 -3 0 8654.69 8296.82 106.81 o 2 -3 0 765.19 758.97 9.12 o 3 -3 0 295.53 317.64 6.16 o 4 -3 0 1859.42 1836.46 59.53 o 5 -3 0 77.46 83.04 9.59 o 6 -3 0 1971.95 2068.53 102.63 o 0 -2 0 5225.23 4432.28 107.42 o 1 -2 0 2662.66 2706.26 42.65 o 2 -2 0 3872.01 3881.86 43.82 o 3 -2 0 2066.99 2117.66 31.80 o 4 -2 0 2525.36 2513.37 45.20 o 5 -2 0 516.76 507.84 17.27 o 6 -2 0 178.52 191.96 14.92 o 1 -1 0 1300.91 1345.29 17.94 o 2 -1 0 5424.69 5356.85 61.68 o 3 -1 0 1801.37 1796.95 24.79 o 4 -1 0 501.21 518.39 8.77 o 5 -1 0 479.69 508.48 14.30 o 6 -1 0 523.71 470.97 24.92 o 1 0 0 105.04 82.44 1.36 o 2 0 0 2450.70 2492.53 30.06 o 3 0 0 37.17 46.14 1.63 o 4 0 0 34.47 42.95 2.14 o 5 0 0 5040.48 5012.32 125.64 o 6 0 0 536.09 544.92 35.68 o 1 1 0 1164.07 1215.85 19.41 o 2 1 0 5427.71 5430.44 63.50 o 3 1 0 1872.46 1864.12 22.56 o 4 1 0 438.17 443.78 9.49 o 5 1 0 479.96 481.39 13.83 o 6 1 0 527.05 519.91 32.21 o 0 2 0 5179.99 4415.03 102.59 o 1 2 0 2792.31 2840.15 39.16 o 2 2 0 3809.38 3820.36 47.90 o 3 2 0 2039.25 2098.90 32.53 o 4 2 0 2580.18 2596.25 47.34 o 5 2 0 518.62 525.47 21.42 o 6 2 0 170.22 180.20 9.89 o 1 3 0 8678.16 8284.48 106.98 o 2 3 0 767.47 756.56 9.05 o 3 3 0 301.33 321.06 6.18 o 4 3 0 1843.69 1887.10 39.93 o 5 3 0 74.75 78.71 6.73 o 6 3 0 1979.11 1927.09 89.88 o 0 4 0 6247.28 6491.03 111.76 o 1 4 0 1214.09 1094.75 17.37 o 2 4 0 1945.59 1906.78 24.89 o 3 4 0 1161.33 1132.50 17.88 o 4 4 0 1496.70 1540.04 40.20 o 5 4 0 1690.51 1648.65 86.03 o 6 4 0 82.71 78.76 11.60 o 1 5 0 158.53 144.93 2.83 o 2 5 0 2942.41 2723.52 43.86 o 3 5 0 3360.81 3161.86 58.88 o 4 5 0 126.12 124.78 5.03 o 5 5 0 371.35 361.49 17.02 o 6 5 0 92.83 93.62 6.87 o 0 6 0 8305.95 8805.22 180.50 o 1 6 0 801.50 810.73 12.76 o 2 6 0 1219.02 1157.11 17.81 o 3 6 0 245.35 234.45 6.13 o 4 6 0 178.54 171.05 8.99 o 5 6 0 2442.13 2341.96 117.80 o 1 7 0 2840.23 2901.89 38.96 o 2 7 0 803.77 798.02 14.07 o 3 7 0 895.89 887.36 21.50 o 4 7 0 674.30 638.48 20.68 o 5 7 0 192.69 172.69 10.06 o 0 8 0 48.42 57.98 2.71 o 1 8 0 1156.35 1158.82 18.14 o 2 8 0 874.64 860.10 17.25 o 3 8 0 760.75 793.36 20.45 o 4 8 0 1130.14 1129.97 44.29 o 5 8 0 10.39 12.04 3.44 o 1 9 0 2985.96 2984.48 54.18 o 2 9 0 535.33 551.91 14.46 o 3 9 0 476.97 506.20 15.62 o 4 9 0 693.55 709.86 25.96 o 0 10 0 2462.42 2525.36 86.78 o 1 10 0 93.82 88.36 4.97 o 2 10 0 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141.08 9.92 o -5 -6 1 292.84 282.14 17.52 o -4 -6 1 2618.97 2576.60 64.12 o -3 -6 1 31.44 38.09 2.44 o -2 -6 1 3855.57 3778.85 70.49 o -1 -6 1 1189.43 1199.56 17.92 o 0 -6 1 248.77 257.37 4.97 o 1 -6 1 3140.46 3138.12 51.18 o 2 -6 1 113.36 110.95 3.15 o 3 -6 1 3775.96 3640.35 80.27 o 4 -6 1 777.43 786.45 28.26 o 5 -6 1 272.85 259.98 16.99 o -6 -5 1 298.98 284.70 16.76 o -5 -5 1 873.40 859.84 32.94 o -4 -5 1 1054.65 1033.43 21.67 o -3 -5 1 132.22 130.07 3.05 o -2 -5 1 1749.82 1687.90 26.41 o -1 -5 1 1385.31 1307.27 23.20 o 0 -5 1 1095.12 1009.17 14.90 o 1 -5 1 5085.46 4945.82 68.53 o 2 -5 1 271.88 277.39 5.75 o 3 -5 1 310.33 309.59 7.28 o 4 -5 1 622.39 633.25 33.77 o 5 -5 1 245.08 229.11 16.16 o -6 -4 1 956.42 956.38 50.96 o -5 -4 1 830.74 854.35 32.46 o -4 -4 1 1603.78 1599.94 31.68 o -3 -4 1 45.73 50.06 1.83 o -2 -4 1 2366.73 2345.28 33.29 o -1 -4 1 2980.84 2918.32 40.90 o 0 -4 1 4993.66 4688.25 57.88 o 1 -4 1 2412.22 2376.20 31.95 o 2 -4 1 567.65 584.56 8.74 o 3 -4 1 2357.20 2344.03 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