#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/20/2202058.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_2202058_Fobs loop_ _publ_author_name 'Low, John Nicolson' 'Cobo, Justo' 'Nogueras, Manuel' 'S\'anchez, Adolfo' 'Insuasty, Braulio' 'Caldas, Yupanqui' _publ_section_title ; Ladders in the supramolecular structure of 1-(4-bromophenyl)-3-[2-(2-hydroxyethyl)amino-5-nitroanilino]-1-propanone dimethylformamide solvate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o296 _journal_page_last o298 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 77.646 _cell_angle_beta 72.743 _cell_angle_gamma 62.757 _cell_length_a 10.5267 _cell_length_b 10.7688 _cell_length_c 10.9397 _exptl_crystal_F_000 496.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file na6199Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1075 - SHELXL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 159.20 _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 3063.15 2759.80 56.00 o 3 0 0 3468.64 3347.97 65.45 o 4 0 0 3458.59 3469.70 65.23 o 5 0 0 1387.98 1476.67 29.45 o 6 0 0 921.21 950.35 27.49 o 7 0 0 686.96 714.43 20.33 o 8 0 0 416.63 388.34 12.10 o 9 0 0 205.06 210.90 20.47 o 10 0 0 18.53 25.80 15.21 o 11 0 0 602.80 606.18 33.57 o -10 1 0 286.12 302.33 16.14 o -9 1 0 1600.79 1568.26 81.76 o -8 1 0 125.85 130.34 8.37 o -7 1 0 1199.29 1160.02 39.91 o -6 1 0 3033.08 2941.16 66.29 o -5 1 0 837.03 854.92 17.16 o -4 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0 146.33 139.92 11.60 o 10 9 0 10.08 9.87 12.06 o 11 9 0 42.31 45.34 13.53 o 12 9 0 53.87 60.38 13.71 o -4 10 0 245.25 271.17 26.75 o -3 10 0 59.17 69.95 11.89 o -2 10 0 53.83 30.34 13.41 o -1 10 0 158.72 145.99 11.83 o 0 10 0 130.64 132.25 13.28 o 1 10 0 15.76 19.04 8.79 o 2 10 0 3.79 -3.10 5.49 o 3 10 0 136.24 136.72 8.04 o 4 10 0 10.91 3.83 3.83 o 5 10 0 19.62 15.90 4.67 o 6 10 0 8.72 13.39 7.64 o 7 10 0 286.36 272.45 11.66 o 8 10 0 1.68 6.89 6.38 o 9 10 0 106.17 113.47 13.57 o 10 10 0 422.26 424.41 36.57 o 11 10 0 21.78 7.71 21.22 o 12 10 0 159.74 159.92 40.60 o -2 11 0 86.93 81.93 11.84 o -1 11 0 45.06 41.64 13.38 o 0 11 0 6.87 9.75 11.37 o 1 11 0 916.93 1020.87 49.44 o 2 11 0 25.36 36.33 10.82 o 3 11 0 59.44 54.06 8.15 o 4 11 0 94.46 107.39 19.23 o 5 11 0 794.06 710.84 30.47 o 6 11 0 321.59 284.19 16.26 o 7 11 0 23.31 14.73 9.17 o 8 11 0 179.71 180.83 15.28 o 9 11 0 131.62 128.38 13.52 o 10 11 0 68.25 50.11 10.85 o 11 11 0 111.27 94.51 13.60 o 0 12 0 2.85 -13.26 13.40 o 1 12 0 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