#------------------------------------------------------------------------------ #$Date: 2010-03-05 20:15:21 +0200 (Fri, 05 Mar 2010) $ #$Revision: 1024 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225092.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_2225092_Fobs loop_ _publ_author_name 'Zou, Pei' 'Luo, Shi-Neng' 'Xie, Min-Hao' 'Liu, Ya-Ling' 'Wu, Jun' _publ_section_title ; Dimethyl 5-amino-2,4,6-triiodoisophthalate ; _journal_coeditor_code PV2251 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o360 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 75.158 _cell_angle_beta 80.045 _cell_angle_gamma 89.728 _cell_length_a 8.4423 _cell_length_b 10.3545 _cell_length_c 18.3651 _exptl_crystal_F_000 1064.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file pv2251Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Y2733 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 458.96 _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 2 0 0 292.68 401.23 47.57 o 3 0 0 1484.65 1449.38 104.23 o 4 0 0 104085.47 99218.12 1498.79 o 5 0 0 4459.20 4405.90 410.75 o 6 0 0 10506.96 9947.54 642.45 o 7 0 0 19873.08 20133.29 2155.46 o 8 0 0 8765.87 10162.93 1778.29 o 9 0 0 5482.52 5533.86 761.01 o -9 1 0 3212.52 2901.85 986.69 o -8 1 0 15885.95 18051.81 1038.91 o -7 1 0 4010.37 3141.88 353.08 o -6 1 0 139.07 123.63 36.98 o -5 1 0 26921.80 26738.52 364.18 o -4 1 0 33019.13 32830.64 478.56 o -3 1 0 1217.22 1300.66 64.15 o -2 1 0 8700.85 8555.93 88.54 o -1 1 0 7143.33 7302.00 96.47 o 1 1 0 1574.33 1480.55 100.03 o 2 1 0 51800.23 48036.78 484.16 o 3 1 0 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