#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:03:19 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180913 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/54/2105466.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_2105466_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 105.254 _cell_angle_gamma 90.000 _cell_length_a 5.2090 _cell_length_b 8.4798 _cell_length_c 7.2037 _exptl_crystal_F_000 112.00 _reflns_d_resolution_high 0.8596 _cod_data_source_file ry5050smpipsup2.hkl _cod_data_source_block smpip #BEGIN Tags that were not found in dictionaries: _shelx_title ' smpip in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 38.62 _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 -9 0 18.02 18.21 0.50 o 2 -9 0 30.64 31.71 0.86 o 0 -8 0 1.44 1.67 0.22 o 1 -8 0 47.70 47.41 0.76 o 2 -8 0 29.97 31.47 0.61 o 3 -8 0 0.74 0.68 0.13 o 1 -7 0 0.50 0.63 0.14 o 2 -7 0 26.18 26.32 0.50 o 3 -7 0 56.51 57.09 1.11 o 4 -7 0 8.69 10.09 0.27 o 0 -6 0 25.22 23.37 0.57 o 1 -6 0 0.88 0.84 0.12 o 2 -6 0 31.97 29.21 0.46 o 3 -6 0 0.30 0.21 0.13 o 4 -6 0 8.65 7.98 0.27 o 1 -5 0 5.27 4.01 0.16 o 2 -5 0 1.72 1.95 0.11 o 3 -5 0 16.31 15.37 0.26 o 4 -5 0 6.31 5.88 0.28 o 5 -5 0 14.71 13.33 0.71 o 0 -4 0 87.96 89.43 3.25 o 1 -4 0 32.83 33.23 0.60 o 2 -4 0 1.43 1.82 0.10 o 3 -4 0 5.09 4.53 0.15 o 4 -4 0 17.20 16.50 0.37 o 5 -4 0 30.33 30.67 1.29 o 1 -3 0 4.43 4.73 0.15 o 2 -3 0 197.01 222.62 2.73 o 3 -3 0 7.73 6.81 0.17 o 4 -3 0 5.02 4.22 0.27 o 5 -3 0 27.00 26.06 1.17 o 0 -2 0 1000.12 935.61 19.19 o 1 -2 0 1342.41 1289.51 13.99 o 2 -2 0 36.92 39.47 0.62 o 3 -2 0 24.06 23.23 0.31 o 4 -2 0 9.12 7.61 0.44 o 5 -2 0 2.18 2.42 0.26 o 1 -1 0 906.06 795.75 9.95 o 2 -1 0 254.32 281.74 2.88 o 3 -1 0 53.14 55.67 0.72 o 4 -1 0 2.35 2.51 0.52 o 5 -1 0 3.94 3.88 0.32 o 1 0 0 128.98 122.24 2.10 o 2 0 0 201.53 196.54 2.28 o 3 0 0 5.35 5.90 0.23 o 4 0 0 9.92 9.50 1.02 o 5 0 0 0.13 0.29 0.23 o 1 1 0 905.84 803.91 12.54 o 2 1 0 254.63 278.64 2.97 o 3 1 0 53.11 56.14 0.80 o 4 1 0 2.41 2.49 0.20 o 5 1 0 3.95 3.67 0.38 o 0 2 0 1000.00 969.74 56.44 o 1 2 0 1342.64 1250.76 18.36 o 2 2 0 36.75 40.98 0.61 o 3 2 0 24.07 22.88 0.36 o 4 2 0 9.14 8.64 0.42 o 5 2 0 2.17 2.02 0.27 o 1 3 0 4.51 4.84 0.14 o 2 3 0 197.10 221.69 2.94 o 3 3 0 7.90 6.96 0.27 o 4 3 0 4.99 3.69 0.67 o 5 3 0 26.99 25.32 0.79 o 0 4 0 88.18 87.60 2.18 o 1 4 0 32.80 34.05 0.54 o 2 4 0 1.39 1.36 0.13 o 3 4 0 5.12 5.08 0.26 o 4 4 0 17.21 17.25 1.08 o 5 4 0 30.34 29.64 0.71 o 1 5 0 5.26 4.28 0.16 o 2 5 0 1.83 2.12 0.17 o 3 5 0 16.28 14.87 0.45 o 4 5 0 6.37 5.90 0.34 o 5 5 0 14.70 13.56 0.71 o 0 6 0 25.21 23.30 0.83 o 1 6 0 0.86 1.05 0.15 o 2 6 0 31.96 29.12 0.88 o 3 6 0 0.32 0.18 0.22 o 4 6 0 8.69 7.97 0.34 o 1 7 0 0.51 0.56 0.21 o 2 7 0 26.18 26.38 0.70 o 4 7 0 8.69 10.15 0.61 o 0 8 0 1.41 0.81 0.28 o 1 8 0 47.63 42.18 1.90 o 3 8 0 0.76 0.48 0.29 o -2 -9 1 53.44 56.73 1.06 o -1 -9 1 0.57 0.40 0.15 o 0 -9 1 30.34 33.15 0.81 o 1 -9 1 12.45 13.60 0.50 o 2 -9 1 6.85 7.30 0.47 o -3 -8 1 19.03 18.67 0.45 o -2 -8 1 1.02 1.08 0.15 o -1 -8 1 14.72 15.13 0.38 o 0 -8 1 0.21 0.12 0.20 o 1 -8 1 51.12 52.08 0.83 o 2 -8 1 17.44 16.36 0.34 o 3 -8 1 13.09 13.27 0.39 o -4 -7 1 0.29 0.17 0.13 o -3 -7 1 21.17 22.52 0.44 o -2 -7 1 22.43 20.72 0.39 o -1 -7 1 37.21 38.12 0.65 o 0 -7 1 2.62 2.92 0.21 o 1 -7 1 2.05 2.10 0.19 o 2 -7 1 3.75 4.66 0.23 o 3 -7 1 76.50 78.92 1.12 o -4 -6 1 5.16 3.29 0.17 o -3 -6 1 8.91 9.01 0.25 o -2 -6 1 0.18 0.24 0.12 o -1 -6 1 0.37 0.38 0.12 o 0 -6 1 29.15 27.18 0.54 o 1 -6 1 2.69 2.52 0.14 o 2 -6 1 74.99 76.06 0.93 o 3 -6 1 53.65 59.56 0.83 o 4 -6 1 8.68 8.83 0.27 o -5 -5 1 0.98 1.36 0.22 o -4 -5 1 8.71 8.05 0.28 o -3 -5 1 9.58 13.00 0.24 o -2 -5 1 8.12 9.53 0.21 o -1 -5 1 3.62 3.42 0.12 o 0 -5 1 12.22 11.40 0.26 o 1 -5 1 23.43 20.64 0.28 o 2 -5 1 104.84 111.21 1.23 o 3 -5 1 0.36 0.32 0.12 o 4 -5 1 16.32 17.04 0.54 o -5 -4 1 0.57 0.36 0.21 o -4 -4 1 6.24 9.05 0.26 o -3 -4 1 44.37 49.42 0.57 o -2 -4 1 1.50 1.94 0.09 o -1 -4 1 10.85 9.92 0.31 o 0 -4 1 21.14 19.94 0.50 o 1 -4 1 66.05 64.72 1.18 o 2 -4 1 26.46 26.31 0.35 o 3 -4 1 18.36 20.13 0.34 o 4 -4 1 83.46 83.86 1.38 o -5 -3 1 1.94 2.01 0.26 o -4 -3 1 8.94 11.48 0.38 o -3 -3 1 12.23 12.31 0.19 o -2 -3 1 683.59 821.74 10.83 o -1 -3 1 23.12 24.42 0.34 o 0 -3 1 19.93 18.28 0.33 o 1 -3 1 54.02 57.48 0.78 o 2 -3 1 1.26 1.43 0.15 o 3 -3 1 77.15 73.94 0.84 o 4 -3 1 0.68 0.80 0.19 o 5 -3 1 9.74 8.28 0.41 o 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26.45 0.35 o 3 1 1 3.59 3.81 0.31 o 4 1 1 6.18 5.54 0.26 o 5 1 1 32.57 29.43 1.01 o -5 2 1 26.25 31.87 1.10 o -4 2 1 33.01 32.64 0.95 o -3 2 1 167.13 181.48 2.07 o -2 2 1 2.49 2.56 0.11 o -1 2 1 553.36 554.60 6.86 o 0 2 1 124.22 118.38 1.73 o 1 2 1 18.07 16.51 0.25 o 2 2 1 21.82 21.13 0.37 o 3 2 1 4.96 3.43 0.20 o 4 2 1 74.96 71.19 1.21 o 5 2 1 9.13 8.50 0.42 o -5 3 1 1.97 2.18 0.27 o -4 3 1 8.93 10.75 0.45 o -3 3 1 12.04 11.94 0.29 o -2 3 1 683.35 809.03 12.04 o -1 3 1 22.93 24.22 0.44 o 0 3 1 20.00 18.87 0.39 o 1 3 1 53.98 55.63 0.79 o 2 3 1 1.23 1.50 0.15 o 3 3 1 77.04 72.16 1.06 o 4 3 1 0.68 0.95 0.18 o 5 3 1 9.74 9.25 0.83 o -5 4 1 0.60 0.49 0.18 o -4 4 1 6.26 8.50 0.55 o -3 4 1 44.36 49.55 0.83 o -2 4 1 1.51 2.13 0.14 o -1 4 1 10.84 9.60 0.26 o 0 4 1 21.11 20.07 0.47 o 1 4 1 66.11 65.07 0.96 o 2 4 1 26.46 26.82 0.50 o 3 4 1 18.32 20.25 0.52 o 4 4 1 83.41 86.71 1.60 o -5 5 1 0.98 1.35 0.16 o -4 5 1 8.65 6.96 0.64 o -3 5 1 9.57 12.45 0.52 o -2 5 1 7.91 9.59 0.39 o -1 5 1 3.63 3.71 0.21 o 0 5 1 12.24 11.51 0.34 o 1 5 1 23.38 22.06 0.41 o 2 5 1 104.84 112.29 2.22 o 3 5 1 0.36 0.14 0.21 o 4 5 1 16.29 16.97 0.50 o -4 6 1 5.17 2.47 0.38 o -3 6 1 8.91 9.24 0.44 o -2 6 1 0.18 0.03 0.20 o -1 6 1 0.37 0.31 0.20 o 0 6 1 29.17 29.69 0.76 o 1 6 1 2.70 2.94 0.32 o 2 6 1 75.02 75.65 1.66 o 3 6 1 53.63 58.40 1.52 o 4 6 1 8.61 9.17 0.88 o -4 7 1 0.30 0.14 0.20 o -2 7 1 22.42 21.25 0.60 o -1 7 1 37.16 39.35 1.28 o 0 7 1 2.62 3.04 0.33 o 1 7 1 2.08 1.87 0.23 o 2 7 1 3.75 2.91 0.23 o 3 7 1 76.50 80.08 2.97 o -1 8 1 14.75 15.54 0.90 o 0 8 1 0.22 0.14 0.33 o 3 8 1 13.07 11.50 0.64 o -2 -9 2 18.49 18.41 0.49 o -1 -9 2 0.42 0.34 0.16 o 0 -9 2 26.36 26.32 0.65 o 1 -9 2 3.00 2.92 0.33 o -3 -8 2 32.15 33.46 0.56 o -2 -8 2 27.39 26.59 0.49 o -1 -8 2 1.52 2.11 0.34 o 0 -8 2 22.41 24.08 0.64 o 1 -8 2 6.41 5.49 0.33 o 2 -8 2 9.49 8.87 0.30 o -4 -7 2 0.56 0.50 0.12 o -3 -7 2 0.95 0.84 0.14 o -2 -7 2 8.44 7.94 0.24 o -1 -7 2 68.70 68.93 1.18 o 0 -7 2 15.62 15.96 0.50 o 1 -7 2 7.89 8.56 0.25 o 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92.30 1.18 o -2 1 2 97.33 96.80 1.24 o -1 1 2 33.97 33.21 0.43 o 0 1 2 93.91 84.65 1.01 o 1 1 2 55.41 56.62 0.77 o 2 1 2 29.60 28.84 0.47 o 3 1 2 6.35 6.50 0.27 o 4 1 2 17.45 16.49 0.41 o 5 1 2 4.45 4.50 0.34 o -5 2 2 116.88 126.19 3.21 o -4 2 2 57.39 54.97 1.08 o -3 2 2 111.75 115.13 1.57 o -2 2 2 21.20 19.58 0.34 o -1 2 2 108.22 106.18 1.21 o 0 2 2 407.95 465.12 5.37 o 1 2 2 52.78 58.51 0.74 o 2 2 2 24.57 22.51 0.38 o 3 2 2 26.47 25.69 0.45 o 4 2 2 45.84 47.22 0.78 o 5 2 2 5.27 4.90 0.39 o -5 3 2 3.48 1.98 0.34 o -4 3 2 1.46 1.53 0.24 o -3 3 2 26.43 26.54 0.62 o -2 3 2 23.72 25.52 0.46 o -1 3 2 32.89 34.45 0.57 o 0 3 2 90.29 94.38 1.44 o 1 3 2 232.69 263.98 3.47 o 2 3 2 19.81 19.69 0.33 o 3 3 2 183.39 193.19 2.96 o 4 3 2 10.73 11.03 0.34 o 5 3 2 0.62 1.14 0.21 o -5 4 2 15.28 18.16 0.62 o -4 4 2 20.40 24.96 0.79 o -3 4 2 17.73 20.03 0.46 o -2 4 2 17.30 17.66 0.38 o -1 4 2 15.38 13.62 0.34 o 0 4 2 200.82 228.36 3.59 o 1 4 2 194.43 206.21 2.63 o 2 4 2 36.39 32.84 0.60 o 3 4 2 49.94 51.46 0.89 o 4 4 2 16.32 16.35 0.43 o -5 5 2 0.28 0.01 0.15 o -4 5 2 1.28 0.94 0.25 o -3 5 2 10.87 12.03 0.55 o -2 5 2 24.93 24.40 0.56 o -1 5 2 27.85 26.12 0.61 o 0 5 2 10.11 10.46 0.38 o 1 5 2 50.70 54.08 0.86 o 2 5 2 304.15 333.71 6.46 o 3 5 2 25.50 27.02 0.68 o 4 5 2 18.49 21.28 0.57 o -4 6 2 3.88 2.58 0.40 o -3 6 2 0.30 0.13 0.21 o -2 6 2 33.26 34.99 0.84 o -1 6 2 17.39 17.78 0.89 o 0 6 2 25.25 21.87 2.47 o 1 6 2 107.51 112.24 2.34 o 2 6 2 8.91 9.42 0.37 o 3 6 2 13.27 14.30 0.58 o 4 6 2 12.96 13.11 0.48 o -4 7 2 0.56 0.28 0.25 o -3 7 2 1.00 1.05 0.38 o -2 7 2 8.44 6.98 0.37 o -1 7 2 68.78 67.99 2.16 o 0 7 2 15.64 15.04 0.72 o 1 7 2 7.84 7.12 0.45 o 2 7 2 59.50 64.57 2.51 o 3 7 2 39.48 40.36 0.93 o -2 8 2 27.39 27.32 1.17 o 1 8 2 6.41 5.64 0.62 o 2 8 2 9.47 10.12 0.67 o -1 -9 3 7.71 8.05 0.38 o 0 -9 3 2.47 2.08 0.24 o -3 -8 3 17.84 18.36 0.43 o -2 -8 3 5.62 5.47 0.26 o -1 -8 3 6.29 6.94 0.30 o 0 -8 3 55.68 56.86 1.25 o 1 -8 3 1.68 1.58 0.17 o 2 -8 3 0.75 0.56 0.20 o -4 -7 3 4.16 4.95 0.29 o -3 -7 3 0.13 0.43 0.14 o -2 -7 3 27.11 29.45 0.55 o -1 -7 3 78.66 76.21 1.17 o 0 -7 3 3.44 3.89 0.26 o 1 -7 3 21.85 21.02 0.46 o 2 -7 3 2.30 2.70 0.19 o -4 -6 3 10.99 11.46 0.29 o -3 -6 3 9.37 9.73 0.30 o -2 -6 3 39.27 41.16 0.60 o -1 -6 3 91.46 94.74 1.31 o 0 -6 3 26.60 24.27 0.42 o 1 -6 3 132.34 136.65 1.84 o 2 -6 3 8.12 7.72 0.26 o 3 -6 3 0.03 -0.01 0.19 o -5 -5 3 3.24 1.97 0.41 o -4 -5 3 0.22 0.27 0.15 o -3 -5 3 28.16 29.79 0.47 o -2 -5 3 231.96 246.69 2.73 o -1 -5 3 5.04 5.28 0.17 o 0 -5 3 36.51 36.29 0.50 o 1 -5 3 7.02 6.29 0.34 o 2 -5 3 89.50 94.80 1.30 o 3 -5 3 6.58 6.91 0.32 o 4 -5 3 4.27 5.11 0.42 o -5 -4 3 2.26 2.45 0.26 o -4 -4 3 11.90 12.66 0.30 o -3 -4 3 54.94 55.90 0.75 o -2 -4 3 35.81 35.61 0.39 o -1 -4 3 82.09 75.11 0.79 o 0 -4 3 354.25 394.99 3.86 o 1 -4 3 115.65 120.79 1.26 o 2 -4 3 79.23 76.99 1.00 o 3 -4 3 4.87 4.62 0.27 o 4 -4 3 2.32 2.06 0.48 o -5 -3 3 1.13 1.02 0.24 o -4 -3 3 4.68 4.55 0.29 o -3 -3 3 78.30 77.95 0.89 o -2 -3 3 17.73 17.03 0.29 o -1 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