#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/30/2013022.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_2013022_Fobs loop_ _publ_author_name 'Britton, Doyle' _publ_section_title ; o- and m-Benzenedicarbaldehyde ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o637 _journal_page_last o639 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.981 _cell_angle_gamma 90.000 _cell_length_a 3.7758 _cell_length_b 11.1707 _cell_length_c 15.2288 _exptl_crystal_F_000 280.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file fr1394IIAsup3.hkl _[local]_cod_data_source_block IIA #BEGIN Tags that were not found in dictionaries: _shelx_title 'metaC6H4(CHO)2-polymorphI in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 100.36 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 16.46 20.51 1.08 o 4 0 0 227.39 245.72 8.29 o 1 1 0 314.75 301.34 5.32 o 2 1 0 166.89 174.00 3.37 o 3 1 0 0.04 0.25 0.70 o 4 1 0 0.81 0.67 1.67 o 0 2 0 3066.07 2959.51 71.44 o 1 2 0 10071.72 9957.44 169.47 o 2 2 0 329.22 332.48 7.54 o 3 2 0 400.60 397.83 7.39 o 4 2 0 25.97 28.13 2.00 o 1 3 0 43.11 48.93 1.31 o 2 3 0 0.66 0.04 0.46 o 3 3 0 4.43 5.78 0.85 o 4 3 0 4.09 4.06 1.51 o 0 4 0 3461.48 3469.69 83.82 o 1 4 0 87.74 92.73 2.22 o 2 4 0 130.19 126.38 2.80 o 3 4 0 281.74 278.68 6.29 o 4 4 0 42.46 36.19 3.23 o 1 5 0 30.04 29.02 1.04 o 2 5 0 29.95 29.21 1.36 o 3 5 0 36.00 35.16 2.07 o 4 5 0 0.61 0.38 2.21 o 0 6 0 47.03 36.20 1.21 o 1 6 0 90.35 83.65 2.46 o 2 6 0 9.45 9.21 0.87 o 3 6 0 36.12 34.97 1.57 o 4 6 0 16.72 15.00 1.89 o 1 7 0 93.46 91.20 2.73 o 2 7 0 1.26 2.04 0.81 o 3 7 0 16.76 17.09 1.26 o 4 7 0 20.26 19.21 2.49 o 0 8 0 6.12 4.26 0.79 o 1 8 0 91.03 89.47 2.51 o 2 8 0 15.04 15.14 1.30 o 3 8 0 3.90 2.43 1.06 o 4 8 0 0.22 -1.03 4.78 o 1 9 0 3.04 3.94 0.84 o 2 9 0 62.21 59.52 2.07 o 3 9 0 16.15 15.64 1.39 o 0 10 0 104.83 108.36 5.16 o 1 10 0 4.63 4.10 0.88 o 2 10 0 0.23 0.20 0.91 o 3 10 0 0.03 0.47 1.19 o 1 11 0 30.28 28.90 2.17 o 2 11 0 4.29 5.34 1.17 o 3 11 0 2.99 3.25 1.47 o 0 12 0 0.38 1.26 2.12 o 1 12 0 0.47 0.73 1.25 o 2 12 0 4.00 3.85 1.29 o 1 13 0 1.23 2.24 1.43 o 2 13 0 7.22 3.99 1.76 o 0 14 0 4.26 7.04 2.41 o 1 14 0 2.28 6.55 2.70 o -3 0 1 3.09 3.26 0.97 o -1 0 1 4018.25 3876.57 93.56 o 1 0 1 4217.01 4196.53 101.29 o 3 0 1 180.04 187.34 5.40 o -4 1 1 0.54 0.66 1.21 o -3 1 1 22.22 22.17 0.97 o -2 1 1 313.59 320.24 5.85 o -1 1 1 641.11 677.79 11.72 o 0 1 1 229.38 225.16 3.91 o 1 1 1 4952.77 4881.42 83.23 o 2 1 1 1512.22 1531.10 26.45 o 3 1 1 16.94 15.26 0.84 o 4 1 1 0.01 1.42 1.32 o -4 2 1 23.04 23.68 1.76 o -3 2 1 70.32 75.63 1.89 o -2 2 1 180.83 194.44 3.71 o -1 2 1 703.09 757.82 13.11 o 0 2 1 299.11 303.92 5.29 o 1 2 1 3496.31 3607.88 61.58 o 2 2 1 1356.88 1393.22 25.81 o 3 2 1 4.14 4.88 0.76 o 4 2 1 0.26 -0.28 1.56 o -4 3 1 2.66 3.97 1.49 o -3 3 1 10.80 13.21 1.31 o -2 3 1 170.07 192.71 3.70 o -1 3 1 506.89 510.32 9.53 o 0 3 1 213.45 201.08 3.60 o 1 3 1 703.42 662.94 12.37 o 2 3 1 670.05 674.02 11.89 o 3 3 1 368.49 359.34 7.83 o 4 3 1 29.12 25.47 2.08 o -4 4 1 1.93 1.40 1.30 o -3 4 1 16.01 15.75 1.25 o -2 4 1 923.36 960.14 17.97 o -1 4 1 3.32 3.57 0.48 o 0 4 1 708.98 663.90 11.53 o 1 4 1 37.62 34.84 1.10 o 2 4 1 603.66 635.67 13.08 o 3 4 1 226.39 216.43 5.07 o 4 4 1 53.54 58.08 2.75 o -4 5 1 18.76 19.42 1.77 o -3 5 1 1.18 1.43 0.85 o -2 5 1 45.26 43.35 1.75 o -1 5 1 70.61 82.87 2.26 o 0 5 1 32.09 37.75 0.95 o 1 5 1 42.28 49.74 1.45 o 2 5 1 374.50 367.90 8.57 o 3 5 1 54.05 50.61 2.05 o 4 5 1 92.48 96.86 4.48 o -4 6 1 10.21 5.21 2.09 o -3 6 1 64.99 65.27 2.18 o -2 6 1 178.59 184.29 4.34 o -1 6 1 157.15 167.22 3.82 o 0 6 1 105.82 108.28 2.50 o 1 6 1 325.94 322.50 6.87 o 2 6 1 1.01 0.36 0.85 o 3 6 1 29.66 25.13 1.38 o 4 6 1 39.46 28.69 2.60 o -4 7 1 2.79 3.01 2.45 o -3 7 1 22.81 21.91 1.34 o -2 7 1 4.75 5.43 0.82 o -1 7 1 23.72 24.40 1.02 o 0 7 1 96.52 92.68 1.99 o 1 7 1 139.76 135.38 3.70 o 2 7 1 0.61 0.86 0.72 o 3 7 1 40.36 38.28 1.71 o 4 7 1 15.19 16.35 3.42 o -4 8 1 10.50 11.12 3.26 o -3 8 1 0.64 1.85 1.05 o -2 8 1 48.21 50.54 1.68 o -1 8 1 47.45 45.73 1.57 o 0 8 1 2.04 2.15 0.54 o 1 8 1 0.29 0.12 0.70 o 2 8 1 28.48 27.39 1.36 o 3 8 1 0.00 0.29 1.02 o 4 8 1 4.71 13.81 4.43 o -3 9 1 5.91 3.82 1.13 o -2 9 1 14.09 14.77 1.11 o -1 9 1 0.35 -0.12 0.72 o 0 9 1 53.24 51.81 2.15 o 1 9 1 71.81 69.83 2.30 o 2 9 1 18.28 18.24 1.23 o 3 9 1 3.73 3.65 1.16 o -3 10 1 16.99 17.49 1.48 o -2 10 1 7.63 10.23 1.12 o -1 10 1 47.13 48.32 1.96 o 0 10 1 141.08 134.32 5.28 o 1 10 1 8.41 7.82 1.16 o 2 10 1 0.04 0.32 0.98 o 3 10 1 2.94 3.10 1.44 o -3 11 1 2.07 2.55 1.73 o -2 11 1 3.19 2.30 1.09 o -1 11 1 3.32 5.23 1.31 o 0 11 1 0.06 0.88 1.49 o 1 11 1 21.52 21.12 1.62 o 2 11 1 17.66 18.59 1.41 o 3 11 1 3.26 2.52 2.05 o -2 12 1 118.14 120.76 3.59 o -1 12 1 50.34 50.88 2.53 o 0 12 1 5.18 8.45 1.35 o 1 12 1 48.10 48.30 2.45 o 2 12 1 2.39 3.73 1.29 o -2 13 1 15.31 16.60 1.99 o -1 13 1 2.51 3.81 1.47 o 0 13 1 0.62 0.11 1.35 o 1 13 1 4.72 2.90 1.44 o 2 13 1 2.15 2.43 2.00 o -1 14 1 13.25 17.93 2.88 o 0 14 1 38.71 42.82 2.59 o 1 14 1 13.03 17.76 3.28 o -4 0 2 42.28 45.77 2.64 o -2 0 2 96.68 91.70 2.75 o 0 0 2 152.66 143.61 4.42 o 2 0 2 2.28 1.57 0.64 o 4 0 2 1.36 5.29 1.94 o -4 1 2 19.19 16.57 2.27 o -3 1 2 47.85 52.71 1.80 o -2 1 2 140.30 137.32 2.58 o -1 1 2 515.80 531.40 9.87 o 0 1 2 517.09 490.62 8.46 o 1 1 2 663.22 660.66 11.47 o 2 1 2 69.46 78.58 1.66 o 3 1 2 4.76 4.36 0.69 o 4 1 2 10.40 8.39 1.43 o -4 2 2 4.53 4.47 1.37 o -3 2 2 12.57 12.77 0.83 o -2 2 2 43.34 44.10 2.02 o -1 2 2 152.45 149.16 2.77 o 0 2 2 1289.64 1277.09 21.88 o 1 2 2 1.76 5.42 0.38 o 2 2 2 121.24 117.25 2.74 o 3 2 2 18.93 21.23 1.08 o 4 2 2 20.78 21.77 2.15 o -4 3 2 0.02 -1.15 1.32 o -3 3 2 55.33 55.01 1.82 o -2 3 2 415.38 445.46 8.00 o -1 3 2 1.66 3.80 0.32 o 0 3 2 234.04 275.05 4.87 o 1 3 2 133.23 149.98 2.81 o 2 3 2 829.18 844.89 14.81 o 3 3 2 164.37 161.15 3.94 o 4 3 2 47.14 45.23 3.28 o -4 4 2 5.06 6.05 1.43 o -3 4 2 1.90 2.28 0.85 o -2 4 2 2.30 2.51 0.77 o -1 4 2 488.87 473.19 8.91 o 0 4 2 10.39 10.81 0.54 o 1 4 2 202.63 204.99 4.08 o 2 4 2 231.20 227.42 4.68 o 3 4 2 176.66 177.67 4.31 o 4 4 2 1.18 0.99 1.47 o -4 5 2 9.38 9.90 1.59 o -3 5 2 0.02 1.45 0.85 o -2 5 2 53.57 60.46 1.87 o -1 5 2 1200.21 1345.21 24.75 o 0 5 2 260.39 290.86 5.25 o 1 5 2 193.69 174.23 3.57 o 2 5 2 19.67 22.03 1.17 o 3 5 2 84.85 79.98 2.43 o 4 5 2 151.05 148.13 5.05 o -4 6 2 1.77 2.24 1.54 o -3 6 2 8.27 8.95 1.01 o -2 6 2 7.93 9.88 0.83 o -1 6 2 24.72 29.93 0.96 o 0 6 2 465.05 457.18 8.14 o 1 6 2 59.08 58.27 1.84 o 2 6 2 0.00 -0.37 0.66 o 3 6 2 60.14 55.60 2.39 o 4 6 2 87.50 86.43 3.64 o -4 7 2 31.24 27.77 2.56 o -3 7 2 11.07 11.46 1.78 o -2 7 2 1.77 4.37 1.20 o -1 7 2 9.61 10.68 0.80 o 0 7 2 365.21 375.42 6.80 o 1 7 2 308.50 301.38 6.55 o 2 7 2 22.81 22.16 1.31 o 3 7 2 30.16 26.87 1.67 o 4 7 2 14.12 13.53 1.94 o -4 8 2 20.09 20.68 2.47 o -3 8 2 3.32 5.40 1.26 o -2 8 2 0.06 0.88 0.80 o -1 8 2 0.75 1.39 0.71 o 0 8 2 13.34 10.38 0.69 o 1 8 2 255.78 248.98 5.59 o 2 8 2 8.21 7.11 0.92 o 3 8 2 32.22 32.68 1.89 o 4 8 2 5.74 3.73 4.10 o -3 9 2 1.91 2.04 1.22 o -2 9 2 96.60 85.42 2.57 o -1 9 2 1.94 4.40 0.83 o 0 9 2 155.86 152.78 7.14 o 1 9 2 248.60 239.54 5.80 o 2 9 2 0.49 -0.19 0.89 o 3 9 2 11.37 8.62 1.45 o -3 10 2 5.22 4.16 1.51 o -2 10 2 38.29 37.50 1.69 o -1 10 2 96.96 97.40 3.09 o 0 10 2 125.24 124.79 4.05 o 1 10 2 1.42 2.84 0.89 o 2 10 2 1.09 0.61 1.12 o 3 10 2 0.04 1.23 1.41 o -3 11 2 0.53 1.01 1.55 o -2 11 2 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