#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/09/2220902.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_2220902_Fobs loop_ _publ_author_name 'Lv, Shi-Ming' 'Zheng, Lei' 'Zhao, Hui' 'Li, Ying' 'Yin, Shu-Fan' _publ_section_title ; N-[4-(\b-D-Allopyranosyloxy)benzylidene]methylamine ; _journal_coeditor_code RZ2284 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o290 _journal_volume 65 _journal_year 2009 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.459 _cell_angle_gamma 90.000 _cell_length_a 6.7208 _cell_length_b 7.7506 _cell_length_c 14.1185 _exptl_crystal_F_000 316.00 _reflns_d_resolution_high 0.8267 _[local]_cod_data_source_file rz2284Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LVSM in p21' _shelx_refln_list_code 4 _shelx_F_calc_maximum 59.91 _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' 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 0 754.33 614.26 6.38 o 2 0 0 2408.50 2257.30 17.15 o 3 0 0 56.98 56.10 0.89 o 4 0 0 0.13 0.00 0.71 o 5 0 0 22.58 19.25 0.80 o 6 0 0 87.04 86.97 1.74 o 7 0 0 0.10 0.00 1.24 o 8 0 0 19.18 20.77 1.19 o 1 1 0 1078.54 740.62 10.79 o 2 1 0 175.05 161.70 1.67 o 3 1 0 10.67 12.17 0.51 o 4 1 0 285.33 261.36 2.41 o 5 1 0 183.54 163.98 2.14 o 6 1 0 404.10 398.43 3.97 o 7 1 0 24.65 24.83 1.19 o 8 1 0 3.36 2.52 1.50 o 1 2 0 1419.22 1293.42 12.90 o 2 2 0 452.77 410.49 2.73 o 3 2 0 199.83 209.58 2.07 o 4 2 0 23.22 21.98 0.82 o 5 2 0 116.98 103.68 1.79 o 6 2 0 57.27 60.36 1.56 o 7 2 0 9.39 7.97 0.91 o 1 3 0 279.78 266.10 1.76 o 2 3 0 149.62 139.08 1.45 o 3 3 0 85.55 77.32 1.26 o 4 3 0 4.32 4.54 0.50 o 5 3 0 259.79 258.48 2.87 o 6 3 0 13.56 15.15 0.94 o 7 3 0 28.89 26.24 1.49 o 0 4 0 258.18 286.38 1.44 o 1 4 0 1123.01 1163.32 4.20 o 2 4 0 216.57 219.22 1.97 o 3 4 0 104.80 99.51 1.50 o 4 4 0 54.19 52.12 1.26 o 5 4 0 34.73 33.64 1.23 o 6 4 0 7.78 7.52 0.85 o 7 4 0 3.69 2.78 1.44 o 1 5 0 31.36 28.60 0.78 o 2 5 0 322.30 331.91 2.72 o 3 5 0 24.85 25.64 0.95 o 4 5 0 391.07 395.29 3.49 o 5 5 0 254.23 265.59 3.35 o 6 5 0 8.49 8.86 0.86 o 0 6 0 519.05 511.38 3.61 o 1 6 0 301.51 304.14 2.70 o 2 6 0 258.64 266.16 2.84 o 3 6 0 215.14 210.42 2.53 o 4 6 0 24.46 21.53 1.09 o 5 6 0 18.65 17.01 1.00 o 6 6 0 9.66 12.10 0.99 o 1 7 0 19.61 19.47 0.88 o 2 7 0 2.88 3.53 0.58 o 3 7 0 4.05 5.23 0.68 o 4 7 0 15.67 16.77 0.94 o 5 7 0 14.57 13.88 1.05 o 0 8 0 27.40 27.36 1.11 o 1 8 0 1.73 2.31 0.92 o 2 8 0 6.57 7.40 0.77 o 3 8 0 11.76 11.68 0.88 o 4 8 0 2.34 0.00 1.33 o 1 9 0 16.32 19.02 1.12 o 2 9 0 10.68 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2578.24 2368.09 15.46 o 1 2 1 712.62 682.27 9.15 o 2 2 1 189.10 180.58 1.54 o 3 2 1 916.55 946.14 4.05 o 4 2 1 13.84 12.89 0.65 o 5 2 1 284.90 294.46 3.17 o 6 2 1 75.34 74.78 1.76 o 7 2 1 4.19 2.88 0.79 o -7 3 1 39.39 32.83 2.40 o -6 3 1 32.92 26.58 1.82 o -5 3 1 105.39 93.42 2.34 o -4 3 1 62.04 61.00 1.27 o -3 3 1 104.14 93.19 1.26 o -2 3 1 112.32 96.18 1.15 o -1 3 1 1361.53 1229.54 15.06 o 0 3 1 8.72 8.52 0.34 o 1 3 1 54.06 57.29 0.80 o 2 3 1 248.26 243.43 1.86 o 3 3 1 31.32 30.82 0.82 o 4 3 1 80.36 80.67 1.41 o 5 3 1 253.71 246.61 2.79 o 6 3 1 61.55 60.45 1.60 o 7 3 1 18.56 18.66 1.68 o -7 4 1 3.34 3.03 1.35 o -6 4 1 17.70 13.20 1.62 o -5 4 1 7.81 5.91 1.17 o -4 4 1 70.41 69.28 1.38 o -3 4 1 48.96 45.52 1.02 o -2 4 1 0.63 1.63 0.37 o -1 4 1 547.90 548.74 2.95 o 0 4 1 141.79 136.17 1.36 o 1 4 1 346.84 382.61 2.48 o 2 4 1 537.89 564.49 3.29 o 3 4 1 204.36 186.85 2.07 o 4 4 1 147.32 144.18 2.06 o 5 4 1 129.15 119.87 2.00 o 6 4 1 20.73 21.45 1.08 o 7 4 1 5.48 4.80 1.43 o -6 5 1 70.41 67.93 2.63 o -5 5 1 69.54 65.55 2.32 o -4 5 1 312.05 294.16 2.97 o -3 5 1 270.80 258.59 1.84 o -2 5 1 148.66 154.37 1.83 o -1 5 1 32.13 27.47 0.76 o 0 5 1 37.32 36.91 0.85 o 1 5 1 66.38 63.48 1.10 o 2 5 1 170.89 183.94 2.05 o 3 5 1 132.68 132.61 1.85 o 4 5 1 25.68 23.85 1.00 o 5 5 1 69.00 67.39 1.62 o 6 5 1 10.85 11.76 0.99 o -6 6 1 17.58 15.97 1.73 o -5 6 1 7.19 4.19 1.32 o -4 6 1 22.22 20.53 0.98 o -3 6 1 124.58 122.57 2.02 o -2 6 1 84.10 80.01 1.47 o -1 6 1 570.30 580.96 3.84 o 0 6 1 164.18 164.90 2.03 o 1 6 1 253.26 250.01 2.46 o 2 6 1 325.34 323.09 3.02 o 3 6 1 55.05 52.21 1.29 o 4 6 1 48.01 46.48 1.30 o 5 6 1 2.65 1.87 0.62 o 6 6 1 13.03 13.18 1.06 o -5 7 1 4.46 1.61 1.39 o -4 7 1 5.01 2.85 1.20 o -3 7 1 12.74 12.94 0.87 o -2 7 1 16.45 17.47 0.92 o -1 7 1 7.44 7.24 0.65 o 0 7 1 112.70 115.25 1.79 o 1 7 1 31.29 27.79 1.06 o 2 7 1 80.60 79.96 1.61 o 3 7 1 4.76 5.25 0.60 o 4 7 1 3.56 4.89 0.70 o 5 7 1 2.47 2.93 0.71 o -4 8 1 6.87 6.05 1.35 o -3 8 1 4.62 4.40 0.72 o -2 8 1 0.10 0.67 0.89 o -1 8 1 1.82 2.15 0.62 o 0 8 1 83.68 82.51 1.70 o 1 8 1 16.56 15.03 0.82 o 2 8 1 1.11 1.32 0.90 o 3 8 1 13.25 16.00 0.99 o 4 8 1 60.04 67.36 1.92 o -2 9 1 25.01 28.68 1.38 o -1 9 1 17.87 21.35 1.11 o 0 9 1 11.54 11.18 0.86 o 1 9 1 15.42 20.24 1.06 o 2 9 1 12.97 16.28 0.98 o -8 0 2 0.53 1.69 1.29 o -7 0 2 154.74 167.22 2.55 o -6 0 2 3.60 3.40 0.64 o -5 0 2 110.10 114.91 1.62 o -4 0 2 120.23 133.34 1.50 o -3 0 2 147.68 167.95 1.40 o -2 0 2 531.73 531.11 8.01 o 0 0 2 362.71 329.99 2.93 o 1 0 2 3479.05 2805.90 14.36 o 2 0 2 640.74 703.44 9.15 o 3 0 2 1379.95 1510.38 16.40 o 4 0 2 76.38 85.05 1.41 o 5 0 2 82.48 87.39 1.82 o 6 0 2 63.40 64.06 1.91 o 7 0 2 0.88 1.51 1.17 o 8 0 2 10.57 13.00 1.57 o -8 1 2 23.67 24.83 1.34 o -7 1 2 1.67 1.34 1.25 o -6 1 2 73.51 77.48 1.69 o -5 1 2 162.54 164.58 2.03 o -4 1 2 261.79 257.21 2.20 o -3 1 2 574.38 581.98 2.79 o -2 1 2 943.82 869.35 11.27 o -1 1 2 3589.45 2624.97 16.50 o 0 1 2 82.96 87.50 0.63 o 1 1 2 398.48 410.45 1.60 o 2 1 2 302.51 332.19 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