#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:50:05 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181298 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/76/2237645.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_2237645_Fobs loop_ _publ_author_name 'Balakrishnan, B.' 'Nandakumar, Meganathan' 'Seshadri, Pandamangalam R.' 'Mohanakrishnan, Arasambattu K.' _publ_section_title ; Diethyl 1,8-bis(4-methylphenyl)-11-oxatricyclo[6.2.1.0^2,7^]undeca-2,4,6-triene-9,10-dicarboxylate ; _journal_coeditor_code IM2419 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o500 _journal_volume 69 _journal_year 2013 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 109.319 _cell_angle_beta 105.045 _cell_angle_gamma 90.374 _cell_length_a 9.8722 _cell_length_b 10.7413 _cell_length_c 13.3081 _exptl_crystal_F_000 500.00 _reflns_d_resolution_high 0.8411 _cod_data_source_file im2419Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' BK20 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 131.50 _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, -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 1 0 0 9337.42 7248.71 337.97 o 2 0 0 593.97 576.90 5.73 o 3 0 0 594.39 569.31 5.75 o 4 0 0 58.73 57.82 1.06 o 5 0 0 95.10 107.45 1.87 o 6 0 0 38.61 30.45 1.08 o 7 0 0 5.05 3.91 0.59 o 8 0 0 15.23 16.12 1.44 o 9 0 0 140.83 151.60 3.23 o 10 0 0 0.13 -0.18 1.19 o 11 0 0 14.06 14.70 1.30 o -11 1 0 0.26 0.32 0.80 o -10 1 0 23.98 25.56 1.39 o -9 1 0 7.12 7.89 0.89 o -8 1 0 93.49 95.13 2.04 o -7 1 0 7.26 6.44 0.61 o -6 1 0 2.41 1.02 0.35 o -5 1 0 110.55 90.30 1.41 o -4 1 0 10.72 10.33 0.38 o -3 1 0 8185.58 8681.01 75.92 o -2 1 0 2983.51 3131.17 28.89 o -1 1 0 1722.02 1577.76 31.69 o 0 1 0 5199.70 3048.49 295.08 o 1 1 0 93.99 80.82 0.98 o 2 1 0 15.70 19.34 0.44 o 3 1 0 414.34 425.07 4.67 o 4 1 0 50.22 46.98 1.07 o 5 1 0 23.57 20.10 0.92 o 6 1 0 678.47 716.01 10.16 o 7 1 0 531.04 526.23 7.87 o 8 1 0 216.92 209.16 3.93 o 9 1 0 3.26 2.35 0.92 o 10 1 0 3.80 3.69 0.99 o 11 1 0 35.97 50.30 2.35 o -11 2 0 28.10 28.88 2.21 o -10 2 0 5.02 7.01 0.96 o -9 2 0 0.01 -0.81 0.54 o -8 2 0 54.99 58.37 2.16 o -7 2 0 26.32 23.56 0.86 o -6 2 0 11.05 10.38 0.56 o -5 2 0 15.85 15.74 0.72 o -4 2 0 3183.71 3443.36 33.50 o -3 2 0 618.57 623.06 5.64 o -2 2 0 901.73 887.22 8.86 o -1 2 0 6180.65 6348.87 73.37 o 0 2 0 46.29 37.51 0.59 o 1 2 0 721.44 650.55 6.79 o 2 2 0 103.49 111.48 1.44 o 3 2 0 110.32 115.36 1.69 o 4 2 0 718.71 708.85 10.89 o 5 2 0 35.00 37.17 1.28 o 6 2 0 67.38 64.27 1.69 o 7 2 0 52.06 57.63 1.73 o 8 2 0 285.39 291.16 5.08 o 9 2 0 87.31 89.29 2.46 o 10 2 0 23.92 27.30 1.96 o -11 3 0 11.48 10.76 1.25 o -10 3 0 3.99 4.42 0.85 o -9 3 0 5.22 5.23 0.79 o -8 3 0 6.81 6.30 0.73 o -7 3 0 62.87 65.25 1.32 o -6 3 0 10.30 10.44 0.46 o -5 3 0 675.44 779.48 7.93 o -4 3 0 1653.03 1726.04 19.35 o -3 3 0 4.75 4.06 0.35 o -2 3 0 26.41 27.72 0.54 o -1 3 0 243.32 238.71 3.45 o 0 3 0 3562.17 3632.01 43.07 o 1 3 0 1557.07 1543.41 16.91 o 2 3 0 30.77 30.53 0.75 o 3 3 0 497.72 492.87 6.60 o 4 3 0 334.30 342.24 5.74 o 5 3 0 0.00 -0.67 0.45 o 6 3 0 44.01 45.47 2.30 o 7 3 0 625.21 634.30 9.44 o 8 3 0 10.80 10.01 1.00 o 9 3 0 28.16 26.52 1.70 o 10 3 0 0.14 0.00 0.89 o -11 4 0 2.57 1.65 0.89 o -10 4 0 4.71 6.08 0.98 o -9 4 0 10.49 12.15 1.06 o -8 4 0 137.19 129.72 2.85 o -7 4 0 13.90 14.48 0.71 o -6 4 0 3.37 2.70 0.51 o -5 4 0 410.49 414.66 5.06 o -4 4 0 26.75 24.18 0.52 o -3 4 0 284.07 290.70 3.58 o -2 4 0 1148.72 1104.35 14.94 o -1 4 0 50.70 43.14 1.28 o 0 4 0 153.71 151.08 2.06 o 1 4 0 1648.05 1791.60 19.77 o 2 4 0 641.38 669.37 8.89 o 3 4 0 182.97 185.56 3.17 o 4 4 0 36.58 33.34 1.21 o 5 4 0 270.36 273.64 4.98 o 6 4 0 74.35 71.15 2.10 o 7 4 0 81.99 80.05 2.48 o 8 4 0 24.43 24.35 1.40 o 9 4 0 8.70 8.09 1.14 o 10 4 0 32.08 38.22 1.91 o -10 5 0 3.61 2.13 0.91 o -9 5 0 1.96 1.71 0.69 o -8 5 0 6.13 6.09 0.74 o -7 5 0 95.94 99.48 2.07 o -6 5 0 603.28 582.50 7.63 o -5 5 0 92.95 94.17 1.83 o -4 5 0 38.57 43.59 0.91 o -3 5 0 24.22 24.10 0.70 o -2 5 0 714.09 788.33 12.21 o -1 5 0 714.85 703.62 9.40 o 0 5 0 271.07 260.82 3.76 o 1 5 0 27.58 30.79 0.86 o 2 5 0 99.45 97.45 2.06 o 3 5 0 328.80 317.62 6.11 o 4 5 0 173.89 171.13 3.41 o 5 5 0 58.28 57.79 1.81 o 6 5 0 3.55 2.81 0.79 o 7 5 0 295.68 314.22 6.08 o 8 5 0 270.52 304.20 6.14 o 9 5 0 100.16 104.33 2.94 o -10 6 0 18.77 22.65 1.31 o -9 6 0 0.46 1.50 1.82 o -8 6 0 26.73 26.05 1.26 o -7 6 0 38.43 42.30 1.84 o -6 6 0 55.53 49.38 1.31 o -5 6 0 6.79 6.00 0.50 o -4 6 0 134.07 126.75 1.97 o -3 6 0 2.02 1.57 0.35 o -2 6 0 9.74 13.60 0.66 o -1 6 0 85.07 85.32 1.65 o 0 6 0 87.62 100.24 1.76 o 1 6 0 6.94 12.07 0.54 o 2 6 0 478.12 469.93 5.88 o 3 6 0 114.75 114.00 2.04 o 4 6 0 87.94 91.56 2.28 o 5 6 0 69.03 67.36 2.52 o 6 6 0 2.05 2.13 0.83 o 7 6 0 15.48 15.63 1.38 o 8 6 0 39.78 38.27 1.95 o 9 6 0 18.55 21.28 1.77 o -9 7 0 16.42 17.54 1.59 o -8 7 0 2.81 0.76 0.84 o -7 7 0 2.36 1.56 0.86 o -6 7 0 0.21 -0.34 0.46 o -5 7 0 62.20 56.91 1.46 o -4 7 0 57.05 56.14 1.60 o -3 7 0 411.80 442.89 9.37 o -2 7 0 312.77 334.98 5.30 o -1 7 0 183.42 199.91 3.44 o 0 7 0 45.02 48.70 0.92 o 1 7 0 10.36 12.74 0.59 o 2 7 0 290.92 300.29 4.08 o 3 7 0 29.97 31.38 1.15 o 4 7 0 200.74 194.91 3.91 o 5 7 0 143.74 146.48 3.36 o 6 7 0 14.10 12.02 1.38 o 7 7 0 2.18 4.27 1.15 o 8 7 0 13.50 17.18 1.85 o -9 8 0 0.55 1.29 0.97 o -8 8 0 3.10 2.33 0.93 o -7 8 0 9.30 7.98 1.16 o -6 8 0 2.00 3.90 0.88 o -5 8 0 111.67 114.24 3.72 o -4 8 0 24.58 28.27 2.09 o -3 8 0 9.28 10.48 0.55 o -2 8 0 21.38 20.70 0.76 o -1 8 0 12.45 11.51 0.65 o 0 8 0 83.74 84.86 1.49 o 1 8 0 294.07 279.49 4.39 o 2 8 0 136.65 137.30 3.14 o 3 8 0 24.09 21.90 1.20 o 4 8 0 117.10 116.57 2.97 o 5 8 0 0.06 0.24 0.84 o 6 8 0 72.25 68.30 2.80 o 7 8 0 4.31 2.72 1.19 o -8 9 0 6.66 7.11 1.52 o -7 9 0 69.86 80.25 3.11 o -6 9 0 185.13 183.15 6.06 o -5 9 0 1.11 1.74 0.68 o -4 9 0 13.23 15.48 0.77 o -3 9 0 15.16 12.72 0.73 o -2 9 0 0.34 0.25 0.48 o -1 9 0 18.43 15.48 2.41 o 0 9 0 3.36 2.24 0.86 o 1 9 0 54.10 56.35 2.46 o 2 9 0 98.40 107.00 2.65 o 3 9 0 75.45 79.74 2.34 o 4 9 0 8.56 6.83 0.98 o 5 9 0 0.48 0.80 0.80 o 6 9 0 1.07 -0.07 0.81 o -7 10 0 0.04 -0.50 0.87 o -6 10 0 19.51 19.86 1.31 o -5 10 0 74.35 70.42 2.74 o -4 10 0 13.15 12.30 1.08 o -3 10 0 44.45 38.52 1.86 o -2 10 0 27.98 24.83 1.64 o -1 10 0 9.05 8.40 1.19 o 0 10 0 13.47 9.58 1.30 o 1 10 0 1.04 0.37 0.64 o 2 10 0 41.61 50.03 2.09 o 3 10 0 23.12 25.93 1.75 o 4 10 0 3.06 4.48 1.15 o 5 10 0 7.84 4.53 1.21 o -5 11 0 0.63 0.73 0.83 o -4 11 0 0.00 0.27 0.69 o -3 11 0 9.45 11.10 1.20 o -2 11 0 4.62 6.02 1.38 o -1 11 0 8.22 7.72 1.27 o 0 11 0 9.82 7.45 1.41 o 1 11 0 6.87 8.47 1.54 o 2 11 0 10.21 8.39 1.12 o 3 11 0 7.68 9.18 1.26 o -2 12 0 0.12 0.14 0.97 o -1 12 0 0.54 0.55 1.51 o -1 -12 1 10.23 11.65 5.01 o 0 -12 1 42.80 50.01 2.78 o 1 -12 1 24.74 28.52 4.24 o 2 -12 1 9.37 14.24 3.24 o 3 -12 1 0.00 0.40 1.36 o -4 -11 1 0.00 -0.83 0.88 o -3 -11 1 26.39 24.33 2.05 o -2 -11 1 9.35 10.39 1.10 o -1 -11 1 18.33 19.07 1.99 o 0 -11 1 4.60 3.85 1.19 o 1 -11 1 0.01 -0.33 0.88 o 2 -11 1 0.00 1.30 0.79 o 3 -11 1 3.58 4.51 0.87 o 4 -11 1 0.76 -1.01 1.55 o 5 -11 1 12.04 14.40 2.96 o -5 -10 1 5.73 6.21 1.17 o -4 -10 1 1.14 0.67 1.17 o -3 -10 1 40.33 43.64 2.60 o -2 -10 1 31.90 29.15 2.51 o -1 -10 1 77.31 75.69 2.22 o 0 -10 1 5.23 5.92 3.10 o 1 -10 1 0.08 0.29 0.84 o 2 -10 1 12.44 12.58 1.13 o 3 -10 1 15.87 15.57 1.09 o 4 -10 1 0.76 -1.21 1.14 o 5 -10 1 58.85 69.08 3.73 o 6 -10 1 0.55 -0.56 0.74 o 7 -10 1 0.68 1.13 0.93 o -7 -9 1 0.22 -1.21 0.80 o -6 -9 1 7.47 6.61 1.14 o -5 -9 1 9.27 12.58 1.18 o -4 -9 1 49.10 43.58 2.29 o -3 -9 1 65.70 50.59 1.88 o -2 -9 1 115.18 98.40 2.44 o -1 -9 1 147.83 136.62 2.46 o 0 -9 1 21.17 21.24 1.31 o 1 -9 1 0.13 -0.37 0.73 o 2 -9 1 6.39 6.42 0.55 o 3 -9 1 2.51 1.71 1.80 o 4 -9 1 6.54 5.51 1.42 o 5 -9 1 1.88 1.22 1.24 o 6 -9 1 40.35 43.91 2.77 o 7 -9 1 13.31 18.74 2.59 o 8 -9 1 1.30 0.33 0.99 o -8 -8 1 1.10 1.16 1.15 o -7 -8 1 68.02 73.19 3.05 o -6 -8 1 83.36 80.82 2.98 o -5 -8 1 131.83 130.27 3.25 o -4 -8 1 25.95 21.26 1.26 o -3 -8 1 7.25 7.88 0.82 o -2 -8 1 68.43 66.16 1.43 o -1 -8 1 393.91 390.53 5.75 o 0 -8 1 246.09 242.57 4.21 o 1 -8 1 10.38 5.98 0.48 o 2 -8 1 418.23 433.50 7.87 o 3 -8 1 286.02 276.21 7.82 o 4 -8 1 261.77 295.53 8.34 o 5 -8 1 44.21 44.65 1.23 o 6 -8 1 110.32 101.01 3.27 o 7 -8 1 3.56 0.98 1.71 o 8 -8 1 8.81 8.16 1.14 o 9 -8 1 2.13 3.19 1.06 o -8 -7 1 16.82 15.21 1.68 o -7 -7 1 42.49 44.73 3.86 o -6 -7 1 122.29 114.21 2.96 o -5 -7 1 77.20 78.86 2.41 o -4 -7 1 83.10 92.92 2.66 o -3 -7 1 163.59 175.25 4.17 o -2 -7 1 11.90 11.18 0.70 o -1 -7 1 36.14 36.37 1.03 o 0 -7 1 775.24 773.67 13.34 o 1 -7 1 213.03 220.79 3.64 o 2 -7 1 76.93 78.34 2.87 o 3 -7 1 30.50 33.82 1.64 o 4 -7 1 0.18 0.14 0.67 o 5 -7 1 6.02 4.79 0.59 o 6 -7 1 35.13 35.26 1.25 o 7 -7 1 20.04 20.08 2.01 o 8 -7 1 80.97 81.66 4.72 o 9 -7 1 31.31 29.60 2.83 o -9 -6 1 1.16 3.41 1.02 o -8 -6 1 0.24 0.46 0.95 o -7 -6 1 252.40 260.81 5.32 o -6 -6 1 407.31 403.15 7.17 o -5 -6 1 69.64 71.87 2.09 o -4 -6 1 314.34 301.57 5.38 o -3 -6 1 35.89 41.27 1.02 o -2 -6 1 52.30 50.25 1.03 o -1 -6 1 0.00 -0.33 0.22 o 0 -6 1 90.38 110.23 1.81 o 1 -6 1 7.80 9.35 0.39 o 2 -6 1 356.94 355.87 7.25 o 3 -6 1 7.48 10.06 0.89 o 4 -6 1 11.62 15.63 0.63 o 5 -6 1 6.51 10.07 0.55 o 6 -6 1 113.07 107.64 3.29 o 7 -6 1 69.56 72.69 1.89 o 8 -6 1 15.28 14.15 1.11 o 9 -6 1 0.62 0.01 0.59 o 10 -6 1 45.31 42.64 2.18 o -10 -5 1 23.90 28.91 1.72 o -9 -5 1 114.15 117.71 3.12 o -8 -5 1 0.13 0.71 0.89 o -7 -5 1 274.09 267.74 5.31 o -6 -5 1 4.71 3.28 0.82 o -5 -5 1 149.05 146.52 3.15 o -4 -5 1 90.85 94.03 2.19 o -3 -5 1 1298.55 1400.46 17.79 o -2 -5 1 694.61 755.11 9.39 o -1 -5 1 994.21 1128.60 11.76 o 0 -5 1 680.94 752.06 8.43 o 1 -5 1 0.02 -0.26 0.20 o 2 -5 1 1.60 5.04 0.62 o 3 -5 1 13.84 13.12 0.49 o 4 -5 1 90.22 115.88 1.79 o 5 -5 1 26.19 26.11 0.93 o 6 -5 1 160.40 156.99 3.41 o 7 -5 1 86.04 83.48 1.88 o 8 -5 1 3.88 1.69 0.80 o 9 -5 1 64.99 61.88 2.34 o 10 -5 1 2.86 1.67 0.78 o -10 -4 1 100.12 110.69 3.32 o -9 -4 1 189.73 211.91 4.58 o -8 -4 1 135.75 152.13 3.31 o -7 -4 1 66.29 67.02 2.19 o -6 -4 1 16.00 10.84 1.23 o -5 -4 1 487.33 477.39 7.87 o -4 -4 1 10.23 9.53 0.75 o -3 -4 1 163.45 192.54 2.81 o -2 -4 1 346.17 373.21 4.80 o -1 -4 1 181.41 209.34 2.13 o 0 -4 1 4.46 4.46 0.21 o 1 -4 1 435.45 461.45 9.62 o 2 -4 1 476.20 453.74 10.47 o 3 -4 1 154.23 174.43 2.09 o 4 -4 1 2.93 2.54 0.23 o 5 -4 1 1463.28 1565.87 17.70 o 6 -4 1 568.28 579.53 7.15 o 7 -4 1 534.59 541.03 8.58 o 8 -4 1 101.85 99.96 2.28 o 9 -4 1 81.09 84.61 2.45 o 10 -4 1 0.10 -0.37 0.90 o -10 -3 1 120.02 140.15 4.34 o -9 -3 1 5.74 4.75 0.91 o -8 -3 1 35.20 31.63 1.44 o -7 -3 1 50.99 44.82 1.92 o -6 -3 1 11.29 9.13 0.82 o -5 -3 1 1.70 1.35 0.46 o -4 -3 1 10.22 8.55 0.65 o -3 -3 1 85.53 74.05 1.35 o -2 -3 1 521.95 526.88 5.65 o -1 -3 1 1114.58 1008.15 10.46 o 0 -3 1 10.18 9.19 0.26 o 1 -3 1 1779.96 1725.19 32.13 o 2 -3 1 1440.36 1452.76 17.79 o 3 -3 1 3800.23 3867.26 39.93 o 4 -3 1 2.01 4.62 0.30 o 5 -3 1 478.69 488.08 5.13 o 6 -3 1 14.57 17.71 0.83 o 7 -3 1 7.12 9.43 0.55 o 8 -3 1 7.48 6.37 0.74 o 9 -3 1 28.95 30.47 1.70 o 10 -3 1 80.49 78.90 3.06 o 11 -3 1 11.25 11.66 1.30 o -11 -2 1 15.84 16.06 1.61 o -10 -2 1 5.30 7.44 1.06 o -9 -2 1 24.99 24.35 1.33 o -8 -2 1 72.41 69.42 2.63 o -7 -2 1 296.92 275.78 4.66 o -6 -2 1 8.18 6.46 0.78 o -5 -2 1 16.81 16.42 0.77 o -4 -2 1 78.87 87.53 1.92 o -3 -2 1 57.44 67.30 1.05 o -2 -2 1 1.32 1.21 0.52 o -1 -2 1 246.38 253.21 2.75 o 0 -2 1 6975.03 7194.36 72.69 o 1 -2 1 50.39 49.08 0.80 o 2 -2 1 3000.82 2973.45 30.81 o 3 -2 1 1522.84 1524.82 13.49 o 4 -2 1 308.56 349.83 3.99 o 5 -2 1 1120.64 1083.98 11.62 o 6 -2 1 32.53 34.76 0.88 o 7 -2 1 16.53 17.87 0.76 o 8 -2 1 46.80 41.21 1.41 o 9 -2 1 24.98 20.82 1.47 o 10 -2 1 17.68 19.09 1.27 o 11 -2 1 49.26 60.20 2.41 o -11 -1 1 3.76 0.38 1.29 o -10 -1 1 2.96 2.81 0.97 o -9 -1 1 235.45 231.53 4.34 o -8 -1 1 32.24 25.36 1.21 o -7 -1 1 155.10 152.98 2.96 o -6 -1 1 14.83 12.32 1.03 o -5 -1 1 451.32 476.61 6.88 o -4 -1 1 654.34 641.54 7.46 o -3 -1 1 388.37 371.86 5.48 o -2 -1 1 1649.98 1604.48 16.45 o -1 -1 1 148.24 142.99 1.50 o 0 -1 1 450.74 273.21 6.36 o 1 -1 1 440.78 417.49 3.80 o 2 -1 1 7517.24 7863.59 72.63 o 3 -1 1 80.45 82.38 1.05 o 4 -1 1 318.40 313.43 3.87 o 5 -1 1 933.18 991.36 11.31 o 6 -1 1 27.82 35.24 1.04 o 7 -1 1 285.66 286.29 4.65 o 8 -1 1 96.79 95.03 2.11 o 9 -1 1 32.22 28.67 1.40 o 10 -1 1 12.76 11.80 1.10 o 11 -1 1 11.38 14.11 1.33 o -11 0 1 4.70 4.08 0.97 o -10 0 1 31.27 29.92 1.50 o -9 0 1 441.96 442.08 11.50 o -8 0 1 15.80 15.72 1.41 o -7 0 1 170.29 181.17 3.28 o -6 0 1 131.28 141.70 2.62 o -5 0 1 295.95 311.50 3.96 o -4 0 1 201.41 222.76 2.69 o -3 0 1 97.88 86.34 1.12 o -2 0 1 1347.23 1393.97 12.89 o -1 0 1 982.15 733.19 14.53 o 1 0 1 0.09 -0.28 0.18 o 2 0 1 225.24 235.02 2.64 o 3 0 1 389.57 403.88 4.21 o 4 0 1 475.77 490.09 5.83 o 5 0 1 487.56 496.90 6.52 o 6 0 1 102.14 116.83 2.34 o 7 0 1 14.96 12.56 0.86 o 8 0 1 121.32 121.45 2.69 o 9 0 1 1.60 2.32 0.72 o 10 0 1 3.70 5.42 1.06 o 11 0 1 6.34 7.47 1.17 o -11 1 1 5.77 4.77 0.97 o -10 1 1 0.01 -0.94 0.63 o -9 1 1 194.23 189.15 3.72 o -8 1 1 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