#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/26/2202646.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_2202646_Fobs loop_ _publ_author_name 'Zeller, Matthias' 'Hunter, Allen D.' _publ_section_title ; 1,4-Diisocyano-2,5-dimethylbenzene ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1653 _journal_page_last o1654 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.690 _cell_angle_gamma 90.000 _cell_length_a 3.9754 _cell_length_b 9.2632 _cell_length_c 11.5908 _exptl_crystal_F_000 164.00 _reflns_d_resolution_high 0.7497 _[local]_cod_data_source_file fl6058Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'DiMe in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 90.50 _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+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 1600.35 1510.98 33.26 o 2 0 0 95.17 97.12 2.36 o 3 0 0 10.97 10.82 0.72 o 4 0 0 4.21 3.51 1.06 o 5 0 0 1.25 1.74 1.70 o 1 1 0 151.59 149.23 2.64 o 2 1 0 54.39 48.18 1.03 o 3 1 0 20.77 19.34 0.70 o 4 1 0 16.02 17.21 0.93 o 5 1 0 21.37 22.87 1.44 o 0 2 0 220.21 243.46 6.22 o 1 2 0 234.12 222.82 4.36 o 2 2 0 208.71 212.41 3.80 o 3 2 0 50.92 51.64 1.22 o 4 2 0 31.30 30.92 1.36 o 5 2 0 7.62 9.29 1.26 o 1 3 0 282.71 279.90 4.90 o 2 3 0 258.01 255.52 5.91 o 3 3 0 6.11 7.86 0.60 o 4 3 0 0.54 1.13 0.74 o 5 3 0 0.92 0.39 1.04 o 0 4 0 782.88 920.99 20.37 o 1 4 0 4.83 6.10 0.39 o 2 4 0 62.29 63.63 1.54 o 3 4 0 8.58 8.07 0.71 o 4 4 0 0.87 0.43 0.68 o 5 4 0 0.31 0.66 1.11 o 1 5 0 214.35 218.30 3.92 o 2 5 0 7.82 7.44 0.66 o 3 5 0 4.19 4.54 0.70 o 4 5 0 0.80 0.72 0.73 o 0 6 0 20.30 21.47 0.84 o 1 6 0 205.25 201.72 4.10 o 2 6 0 58.30 52.19 1.42 o 3 6 0 8.13 7.63 0.77 o 4 6 0 11.07 9.60 0.97 o 1 7 0 68.45 69.39 1.57 o 2 7 0 207.28 191.74 4.06 o 3 7 0 10.84 9.60 0.83 o 4 7 0 3.99 4.02 0.94 o 0 8 0 19.57 19.22 1.17 o 1 8 0 0.17 0.25 0.52 o 2 8 0 9.45 9.55 0.79 o 3 8 0 20.54 20.67 1.08 o 4 8 0 4.69 3.50 1.08 o 1 9 0 0.82 1.03 0.54 o 2 9 0 26.73 24.69 1.25 o 3 9 0 0.15 0.58 0.85 o 0 10 0 8.03 6.85 1.03 o 1 10 0 2.29 2.26 0.82 o 2 10 0 3.94 3.58 0.89 o 3 10 0 7.90 8.31 1.18 o 1 11 0 6.71 6.97 1.00 o 2 11 0 0.02 0.25 1.07 o 0 12 0 9.55 14.49 1.64 o 1 12 0 17.57 18.10 1.56 o -5 1 1 0.38 3.39 1.19 o -4 1 1 10.21 11.09 0.81 o -3 1 1 49.48 44.23 1.07 o -2 1 1 0.14 -0.13 0.30 o -1 1 1 196.17 168.60 3.31 o 0 1 1 1412.09 1523.52 26.04 o 1 1 1 3024.10 2992.10 46.45 o 2 1 1 47.23 41.46 0.87 o 3 1 1 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510.46 8.86 o 2 5 1 1.02 0.75 0.45 o 3 5 1 40.12 36.96 1.20 o 4 5 1 0.06 1.08 0.74 o -4 6 1 55.16 51.30 1.67 o -3 6 1 6.45 7.87 0.81 o -2 6 1 15.77 16.93 0.86 o -1 6 1 93.85 88.64 2.41 o 0 6 1 4.80 4.78 0.42 o 1 6 1 21.18 24.66 1.59 o 2 6 1 125.95 121.10 2.70 o 3 6 1 7.91 8.58 0.82 o 4 6 1 2.44 3.16 0.88 o -4 7 1 15.97 15.12 1.13 o -3 7 1 0.48 -0.55 0.68 o -2 7 1 14.27 14.08 2.02 o -1 7 1 250.31 235.68 4.31 o 0 7 1 69.68 59.73 1.31 o 1 7 1 17.08 29.76 1.40 o 2 7 1 187.55 174.51 3.75 o 3 7 1 42.06 40.89 1.36 o 4 7 1 2.04 2.52 0.96 o -4 8 1 3.92 4.01 1.07 o -3 8 1 12.77 12.66 0.94 o -2 8 1 63.98 56.15 1.60 o -1 8 1 226.58 200.48 4.03 o 0 8 1 0.06 -0.40 0.45 o 1 8 1 5.64 21.96 1.26 o 2 8 1 61.23 57.35 1.75 o 3 8 1 54.60 52.26 1.63 o 4 8 1 3.03 2.59 1.05 o -3 9 1 40.78 37.17 1.45 o -2 9 1 3.73 3.49 0.79 o -1 9 1 2.42 3.78 0.60 o 0 9 1 3.39 3.25 0.64 o 1 9 1 1.05 0.93 0.55 o 2 9 1 2.82 2.36 0.75 o 3 9 1 0.01 0.15 0.88 o -3 10 1 4.50 4.48 1.10 o -2 10 1 13.86 13.77 1.02 o -1 10 1 2.44 2.21 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146.07 2.62 o 0 2 2 512.50 543.47 9.32 o 1 2 2 142.40 136.43 2.44 o 2 2 2 2.16 1.83 0.37 o 3 2 2 80.11 80.33 1.68 o 4 2 2 29.90 29.20 1.31 o 5 2 2 17.70 21.53 1.46 o -5 3 2 0.90 1.67 1.17 o -4 3 2 0.01 -0.59 0.74 o -3 3 2 0.67 0.37 0.48 o -2 3 2 16.57 17.14 0.71 o -1 3 2 499.90 515.13 8.89 o 0 3 2 2.05 2.85 0.24 o 1 3 2 290.63 297.39 5.20 o 2 3 2 210.90 209.11 3.77 o 3 3 2 33.05 31.83 1.08 o 4 3 2 5.68 5.56 0.90 o 5 3 2 0.03 0.82 1.25 o -4 4 2 3.90 2.58 1.14 o -3 4 2 8.19 7.85 0.82 o -2 4 2 0.43 0.64 0.49 o -1 4 2 280.48 313.69 5.01 o 0 4 2 11.80 17.61 0.51 o 1 4 2 310.92 333.28 5.84 o 2 4 2 25.69 23.87 0.89 o 3 4 2 1.28 1.05 0.60 o 4 4 2 11.99 11.33 0.89 o -4 5 2 84.72 81.12 2.23 o -3 5 2 9.69 9.13 0.76 o -2 5 2 9.10 8.83 0.68 o -1 5 2 28.01 28.75 0.75 o 0 5 2 96.41 99.04 2.19 o 1 5 2 13.61 15.41 0.60 o 2 5 2 132.24 126.44 2.45 o 3 5 2 37.51 35.11 1.17 o 4 5 2 0.10 0.92 0.80 o -4 6 2 26.40 28.45 1.27 o -3 6 2 15.90 15.99 0.93 o -2 6 2 7.55 7.43 0.73 o -1 6 2 2.75 2.91 0.45 o 0 6 2 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