#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219243.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_2219243_Fobs loop_ _publ_author_name 'Xie, An-Le' 'Ding, Tong-Jian' 'Cao, Xiao-Ping' _publ_section_title ; 3,6-Dichlorocatechol ; _journal_coeditor_code BQ2078 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1746 _journal_volume 64 _journal_year 2008 _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 90.00 _cell_angle_beta 119.903(5) _cell_angle_gamma 90.00 _cell_length_a 7.4411 _cell_length_b 10.1283 _cell_length_c 10.6448 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file bq2078Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' exp_321 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 159.41 _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 -1 0 0 0.12 0.05 -2 0 0 10.10 0.39 -3 0 0 -0.33 0.14 4 0 0 229.31 3.85 -4 0 0 229.77 3.47 -5 0 0 -0.12 0.15 5 0 0 -0.15 0.19 6 0 0 457.05 7.14 -6 0 0 459.03 6.56 7 0 0 -0.12 0.28 8 0 0 16.08 1.30 9 0 0 -0.27 0.40 9 0 -1 0.90 0.51 7 0 -1 11.60 0.97 6 0 -1 0.06 0.29 -6 0 1 -0.14 0.22 -5 0 1 8.73 0.59 -4 0 1 0.51 0.20 -3 0 1 50.31 1.16 -2 0 1 -1.65 0.16 1 0 -1 72.81 1.34 1 0 1 2.09 0.16 1 0 1 1.92 0.19 -1 0 -1 2.01 0.17 2 0 1 -3.42 0.27 3 0 1 7.32 0.55 3 0 1 7.80 0.46 -3 0 -1 8.80 0.45 -4 0 -1 -0.47 0.15 4 0 1 0.09 0.19 4 0 1 -0.06 0.20 5 0 1 16.32 0.87 5 0 1 17.57 1.06 -5 0 -1 17.74 0.81 6 0 1 -0.30 0.22 7 0 1 0.43 0.35 8 0 1 0.72 0.47 9 0 1 0.66 0.53 8 0 -2 13.16 1.20 7 0 -2 -0.35 0.19 6 0 -2 56.86 1.73 -5 0 2 0.01 0.17 4 0 -2 1773.61 21.08 3 0 -2 -0.73 0.21 2 0 -2 8293.63 95.73 1 0 -2 -0.25 0.10 0 0 2 846.87 10.20 0 0 2 857.23 10.49 0 0 -2 850.61 10.08 -1 0 -2 -0.80 0.17 1 0 2 -0.49 0.16 1 0 2 -1.05 0.08 2 0 2 51.22 1.36 -2 0 -2 50.11 1.06 2 0 2 51.12 0.98 3 0 2 -0.16 0.17 -3 0 -2 0.06 0.16 3 0 2 -0.12 0.19 4 0 2 3786.25 45.03 -4 0 -2 3694.06 42.31 4 0 2 3662.70 43.84 -5 0 -2 0.12 0.21 5 0 2 -0.06 0.17 6 0 2 263.73 5.33 7 0 2 -0.03 0.31 8 0 2 56.10 2.51 9 0 -3 1.63 0.66 7 0 -3 1.24 0.38 6 0 -3 0.09 0.26 5 0 -3 29.54 1.21 4 0 -3 -0.21 0.23 3 0 -3 74.47 1.76 -2 0 3 0.09 0.20 2 0 -3 0.30 0.21 1 0 -3 64.66 1.39 0 0 3 -0.72 0.10 0 0 -3 -0.44 0.15 0 0 3 -0.67 0.13 1 0 3 135.24 2.42 -1 0 -3 134.76 2.27 1 0 3 141.04 1.98 2 0 3 0.05 0.15 2 0 3 0.11 0.11 -2 0 -3 -0.10 0.15 3 0 3 0.10 0.22 -3 0 -3 0.75 0.22 3 0 3 0.59 0.20 4 0 3 0.28 0.29 -4 0 -3 0.06 0.18 5 0 3 0.35 0.27 6 0 3 0.02 0.30 7 0 3 0.48 0.38 8 0 3 0.10 0.41 9 0 -4 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2.57 7 -3 -1 2.59 0.66 6 -3 -1 146.99 3.71 5 -3 -1 23.51 1.27 4 -3 -1 1324.14 17.06 4 -3 -1 1324.32 15.50 3 -3 -1 7.02 0.35 -3 3 1 5.34 0.37 3 -3 -1 6.46 0.57 2 -3 -1 283.41 3.68 2 -3 -1 276.41 4.35 1 -3 -1 1257.63 15.43 1 -3 -1 1284.78 14.83 0 -3 -1 1995.06 23.93 0 -3 -1 2014.84 23.30 -1 -3 -1 379.50 4.74 1 3 1 379.84 5.03 2 3 1 70.93 1.42 -2 -3 -1 69.13 1.17 -2 -3 -1 68.01 1.56 3 3 1 28.78 0.95 -3 -3 -1 26.56 1.00 4 3 1 100.73 2.23 -4 -3 -1 101.65 2.31 5 3 1 125.16 2.80 -5 -3 -1 124.51 2.84 6 3 1 37.16 1.52 -6 -3 -1 36.10 1.52 7 3 1 25.50 1.37 -7 -3 -1 25.92 1.38 9 -3 -2 0.05 0.62 8 -3 -2 16.38 1.43 7 -3 -2 0.44 0.43 6 -3 -2 6.91 0.86 5 -3 -2 6.53 0.50 5 -3 -2 6.75 0.78 4 -3 -2 174.67 2.91 4 -3 -2 196.14 3.84 3 -3 -2 15.79 0.87 3 -3 -2 15.85 0.61 2 -3 -2 511.36 7.09 2 -3 -2 507.49 6.46 1 -3 -2 47.24 1.22 1 -3 -2 45.98 1.13 0 -3 -2 653.06 8.11 0 -3 -2 645.59 8.18 -1 -3 -2 23.83 0.85 -1 -3 -2 22.75 0.50 2 3 2 19.91 0.76 -2 -3 -2 21.26 0.85 -3 -3 -2 2.80 0.40 3 3 2 1.82 0.31 4 3 2 2.77 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9 44.42 1.89 -1 -3 -9 43.65 1.99 2 3 9 102.93 3.11 -2 -3 -9 102.85 3.12 -3 -3 -9 47.32 2.13 3 3 9 49.86 2.19 4 3 9 2.23 0.65 6 -3 -10 0.28 0.54 5 -3 -10 16.13 1.35 -5 3 10 14.76 1.59 4 -3 -10 75.51 2.72 -4 3 10 75.34 3.15 3 -3 -10 1.04 0.59 2 -3 -10 0.28 0.51 1 -3 -10 1.90 0.67 0 -3 -10 34.01 1.86 -1 -3 -10 10.10 1.12 2 3 10 82.50 2.88 -2 -3 -10 80.39 2.91 3 3 10 5.39 0.91 5 -3 -11 -0.50 0.48 -4 3 11 2.66 0.85 4 -3 -11 3.66 0.85 3 -3 -11 1.43 0.68 2 -3 -11 49.15 2.34 1 -3 -11 1.35 0.72 0 -3 -11 235.47 5.48 -1 -3 -11 10.18 1.24 -2 -4 11 4.96 0.79 2 4 -11 5.89 0.89 3 4 -11 1.43 0.65 4 4 -11 3.81 0.88 -1 -4 10 18.15 1.23 -2 -4 10 14.98 1.18 2 4 -10 17.90 1.26 -3 -4 10 7.29 0.88 3 4 -10 7.03 0.92 4 4 -10 0.96 0.56 5 4 -10 17.84 1.45 6 4 -10 25.92 1.81 4 -4 9 75.33 2.87 3 -4 9 0.45 0.46 2 -4 9 29.80 1.58 0 -4 9 16.07 1.06 -1 -4 9 21.32 1.25 1 4 -9 19.65 1.20 2 4 -9 41.48 1.80 -2 -4 9 36.93 1.70 3 4 -9 7.80 0.91 -3 -4 9 9.12 0.94 4 4 -9 3.10 0.72 5 4 -9 2.12 0.70 6 4 -9 1.98 0.70 7 4 -9 0.59 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269.00 4.29 2 -4 -4 0.94 0.34 2 -4 -4 0.87 0.31 1 -4 -4 0.25 0.28 1 -4 -4 0.03 0.17 0 -4 -4 521.79 6.82 0 -4 -4 504.17 7.21 1 4 4 213.58 3.74 -1 -4 -4 215.32 3.83 -2 -4 -4 12.79 0.87 2 4 4 12.74 0.77 3 4 4 403.32 6.30 -3 -4 -4 403.60 6.31 -4 -4 -4 844.08 11.53 4 4 4 826.17 11.66 5 4 4 52.95 1.90 -5 -4 -4 55.44 1.97 6 4 4 1.68 0.48 -6 -4 -4 1.54 0.51 7 4 4 11.72 1.04 8 -4 -5 8.88 1.22 7 -4 -5 -0.28 0.34 6 -4 -5 53.08 2.34 5 -4 -5 3.53 0.52 5 -4 -5 1.63 0.54 -5 4 5 2.79 0.60 4 -4 -5 161.61 3.81 4 -4 -5 163.85 3.25 3 -4 -5 4.48 0.61 3 -4 -5 4.94 0.55 2 -4 -5 14.34 0.86 2 -4 -5 13.68 0.86 1 -4 -5 65.62 1.88 1 -4 -5 64.46 1.70 0 -4 -5 311.26 5.10 0 -4 -5 313.72 4.55 1 4 5 61.93 1.81 -1 -4 -5 61.51 1.91 -2 -4 -5 18.59 1.09 2 4 5 21.68 1.07 3 4 5 9.40 0.75 -3 -4 -5 11.13 0.90 -4 -4 -5 47.13 1.81 4 4 5 45.52 1.75 5 4 5 4.57 0.67 -5 -4 -5 3.94 0.66 -6 -4 -5 2.79 0.65 6 4 5 3.09 0.64 7 4 5 6.73 0.91 8 -4 -6 7.11 1.15 7 -4 -6 7.99 1.13 6 -4 -6 73.86 2.26 6 -4 -6 75.01 2.87 5 -4 -6 2.25 0.48 -5 4 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