#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/86/2228690.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_2228690_Fobs loop_ _publ_author_name 'Yang, Xue-Mei' _publ_section_title ; (RS)-1-[5-(2-Chloropropyl)indolin-1-yl]ethanone ; _journal_coeditor_code DN2631 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o51 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 76.423 _cell_angle_beta 86.955 _cell_angle_gamma 89.969 _cell_length_a 6.9041 _cell_length_b 8.4887 _cell_length_c 10.6463 _exptl_crystal_F_000 252.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file dn2631Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 10231m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 112.44 _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, -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 17.92 11.61 0.61 o 2 0 0 12643.07 12170.35 222.40 o 3 0 0 1028.81 1063.45 30.17 o 4 0 0 2075.09 2223.97 27.51 o 5 0 0 88.29 94.20 1.62 o 6 0 0 109.31 112.17 2.93 o 7 0 0 10.49 10.56 1.18 o 8 0 0 2.92 2.44 1.07 o -8 1 0 216.16 213.14 5.91 o -7 1 0 9.20 9.74 0.76 o -5 1 0 37.84 43.85 1.07 o -4 1 0 1692.74 1692.50 25.04 o -3 1 0 112.42 124.83 1.77 o -2 1 0 2635.22 2670.09 32.95 o -1 1 0 0.29 0.05 0.07 o 0 1 0 205.39 212.10 3.35 o 1 1 0 3.03 4.24 0.15 o 2 1 0 489.70 509.00 6.41 o 3 1 0 382.49 392.22 5.05 o 4 1 0 22.89 25.64 0.59 o 5 1 0 5.41 5.99 0.48 o 6 1 0 16.74 20.14 0.99 o 7 1 0 3.06 1.70 0.81 o 8 1 0 0.45 0.56 0.93 o -8 2 0 4.01 2.36 0.77 o -7 2 0 4.27 2.08 0.61 o -6 2 0 5.49 3.32 0.89 o -5 2 0 189.53 186.41 3.35 o -4 2 0 397.43 423.49 5.51 o -3 2 0 134.78 134.77 1.90 o -2 2 0 79.09 91.20 2.32 o -1 2 0 1028.89 1015.10 19.22 o 0 2 0 895.03 947.43 14.49 o 1 2 0 26.40 28.99 0.49 o 2 2 0 143.77 141.58 1.93 o 3 2 0 0.03 0.15 0.15 o 4 2 0 4.86 4.76 0.69 o 5 2 0 16.04 15.48 0.68 o 6 2 0 1.01 1.37 0.47 o 7 2 0 4.14 4.04 0.98 o 8 2 0 4.25 6.14 1.24 o -8 3 0 2.64 1.89 1.35 o -7 3 0 0.21 0.13 1.23 o -6 3 0 44.27 47.64 1.35 o -5 3 0 85.44 84.99 1.84 o -4 3 0 37.39 41.75 0.82 o -3 3 0 2.50 5.13 0.28 o -2 3 0 983.11 1010.86 15.55 o -1 3 0 499.02 501.36 6.36 o 0 3 0 72.85 86.81 1.54 o 1 3 0 64.63 71.74 1.06 o 2 3 0 34.76 32.46 0.60 o 3 3 0 13.02 12.96 0.41 o 4 3 0 2.49 2.64 0.41 o 5 3 0 11.91 12.47 0.68 o 6 3 0 0.57 0.65 0.48 o 7 3 0 30.71 27.77 1.59 o 8 3 0 1.16 1.10 1.13 o -7 4 0 34.41 30.24 1.16 o -6 4 0 26.09 24.33 0.96 o -5 4 0 94.43 95.57 2.04 o -4 4 0 3.71 2.89 0.60 o -3 4 0 161.27 174.67 3.04 o -2 4 0 36.71 36.66 0.71 o -1 4 0 58.24 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