#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/54/2105467.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_2105467_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 106.911 _cell_angle_gamma 90.000 _cell_length_a 6.0418 _cell_length_b 11.5649 _cell_length_c 7.1333 _exptl_crystal_F_000 263.11 _reflns_d_resolution_high 0.8585 _[local]_cod_data_source_file ry5050rmpipbrsup4.hkl _[local]_cod_data_source_block rmpipbr #BEGIN Tags that were not found in dictionaries: _shelx_title ' rmpipbr in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 152.33 _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 0 644.94 596.40 46.09 o 0 -12 0 938.51 870.08 36.34 o 1 -12 0 87.09 101.26 5.12 o 2 -12 0 495.65 500.11 11.76 o 3 -12 0 108.89 95.54 12.62 o 1 -11 0 300.99 271.39 8.93 o 2 -11 0 926.21 885.24 19.45 o 3 -11 0 995.52 990.48 30.52 o 0 -10 0 2307.86 2369.60 41.94 o 1 -10 0 91.00 96.56 4.50 o 2 -10 0 64.80 70.40 4.47 o 3 -10 0 51.43 61.38 7.36 o 4 -10 0 114.52 122.46 8.15 o 1 -9 0 2925.68 3007.33 41.26 o 2 -9 0 454.15 449.16 10.94 o 3 -9 0 473.27 507.65 13.69 o 4 -9 0 674.10 667.81 26.75 o 0 -8 0 18.22 19.08 3.88 o 1 -8 0 1096.21 1058.70 14.39 o 2 -8 0 929.50 899.78 15.10 o 3 -8 0 635.38 644.56 13.83 o 4 -8 0 1153.01 1136.56 28.96 o 5 -8 0 7.54 6.66 6.26 o 1 -7 0 2711.79 2806.38 30.92 o 2 -7 0 811.16 798.02 12.84 o 3 -7 0 936.60 920.51 15.95 o 4 -7 0 611.00 593.68 10.76 o 5 -7 0 262.44 238.95 11.52 o 0 -6 0 8245.86 9168.54 118.29 o 1 -6 0 797.26 768.70 11.15 o 2 -6 0 1215.37 1207.69 15.83 o 3 -6 0 196.52 199.88 5.02 o 4 -6 0 178.53 172.80 5.19 o 5 -6 0 2324.20 2436.34 65.46 o 6 -6 0 306.72 330.62 17.56 o 1 -5 0 206.81 193.27 4.10 o 2 -5 0 2662.20 2672.52 32.76 o 3 -5 0 3413.67 3538.83 38.05 o 4 -5 0 85.55 92.54 4.06 o 5 -5 0 366.22 350.56 10.11 o 6 -5 0 108.44 107.55 10.48 o 0 -4 0 6059.31 6537.15 77.05 o 1 -4 0 1246.72 1232.84 13.78 o 2 -4 0 1969.03 1956.23 23.96 o 3 -4 0 1113.46 1071.78 12.95 o 4 -4 0 1588.01 1598.06 21.20 o 5 -4 0 1548.42 1501.40 24.26 o 6 -4 0 121.96 122.97 6.60 o 1 -3 0 8691.08 8874.10 138.31 o 2 -3 0 841.08 799.60 13.04 o 3 -3 0 286.00 299.56 12.31 o 4 -3 0 1764.81 1830.65 24.32 o 5 -3 0 130.39 130.22 4.89 o 6 -3 0 1809.35 1829.83 40.51 o 0 -2 0 5128.13 5091.62 79.58 o 1 -2 0 2679.59 2763.71 31.81 o 2 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133.35 4.65 o 6 3 0 1800.82 1811.17 33.16 o 0 4 0 6136.38 6484.18 85.52 o 1 4 0 1263.49 1237.00 12.87 o 2 4 0 1929.30 1931.53 22.99 o 3 4 0 1087.83 1075.51 15.38 o 4 4 0 1605.64 1599.50 21.46 o 5 4 0 1555.52 1493.60 20.79 o 6 4 0 114.68 114.75 6.31 o 1 5 0 214.05 199.48 4.46 o 2 5 0 2718.56 2717.21 33.83 o 3 5 0 3414.83 3511.83 38.78 o 4 5 0 76.40 82.26 3.45 o 5 5 0 389.96 373.82 8.24 o 6 5 0 109.79 106.03 5.15 o 0 6 0 8329.86 8985.50 128.03 o 1 6 0 754.77 752.89 11.76 o 2 6 0 1171.34 1147.56 12.42 o 3 6 0 193.28 203.17 5.15 o 4 6 0 159.93 146.89 5.05 o 5 6 0 2337.85 2431.73 43.79 o 6 6 0 297.69 309.72 14.88 o 1 7 0 2754.83 2869.34 28.49 o 2 7 0 808.35 801.22 10.36 o 3 7 0 924.34 915.90 13.67 o 4 7 0 589.55 585.27 11.09 o 5 7 0 284.09 277.82 7.04 o 0 8 0 24.52 28.17 3.02 o 1 8 0 1149.57 1113.01 12.77 o 2 8 0 890.85 865.48 11.39 o 3 8 0 637.08 650.89 10.51 o 4 8 0 1173.39 1182.98 25.60 o 5 8 0 8.53 9.92 3.07 o 1 9 0 2948.82 3079.93 39.60 o 2 9 0 421.31 418.28 6.95 o 3 9 0 441.40 458.53 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