#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:58:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180932 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/12/2201223.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_2201223_Fobs loop_ _publ_author_name 'Light, Mark E.' 'Murphy, Patrick J.' 'Brown, Paul M.' 'Hursthouse, Michael B.' _publ_section_title ; 4,4-Dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.0^2,6^]decane ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o560 _journal_page_last o561 _journal_volume 58 _journal_year 2002 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.000 _cell_angle_gamma 90.000 _cell_length_a 8.1183 _cell_length_b 5.9280 _cell_length_c 9.0398 _exptl_crystal_F_000 184.00 _reflns_d_resolution_high 0.8405 _cod_data_source_file ya6101Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 02src017 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 61.44 _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' 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 1097.54 1035.86 36.58 o 3 0 0 2838.49 2981.40 71.94 o 4 0 0 149.50 151.77 6.15 o 5 0 0 12.58 14.09 2.20 o 6 0 0 26.39 27.97 3.05 o 7 0 0 13.99 13.71 3.90 o 8 0 0 2.91 3.05 6.10 o 1 1 0 853.32 771.69 13.08 o 2 1 0 440.75 415.13 7.54 o 3 1 0 126.45 126.49 3.48 o 4 1 0 475.34 501.00 10.52 o 5 1 0 116.11 120.44 4.01 o 6 1 0 71.16 69.11 3.47 o 7 1 0 12.33 13.22 2.40 o 8 1 0 43.22 41.37 5.58 o 0 2 0 93.14 89.19 3.85 o 1 2 0 1.98 2.30 1.54 o 2 2 0 173.67 179.96 4.49 o 3 2 0 61.04 62.81 2.50 o 4 2 0 61.00 58.19 3.19 o 5 2 0 64.60 63.74 2.80 o 6 2 0 8.60 4.88 1.53 o 7 2 0 14.49 8.56 2.73 o 8 2 0 11.86 5.52 10.70 o 1 3 0 55.06 55.01 2.75 o 2 3 0 107.48 109.52 2.88 o 3 3 0 134.60 150.62 4.73 o 4 3 0 18.10 19.35 1.82 o 5 3 0 53.26 48.51 3.19 o 6 3 0 223.62 235.96 10.14 o 7 3 0 2.87 0.76 3.06 o 8 3 0 10.89 4.72 5.60 o 0 4 0 118.38 110.64 6.33 o 1 4 0 203.51 202.45 5.93 o 2 4 0 198.02 192.84 6.33 o 3 4 0 72.81 77.76 3.29 o 4 4 0 95.85 96.96 5.17 o 5 4 0 13.11 12.91 2.56 o 6 4 0 59.92 62.91 5.64 o 7 4 0 2.36 2.45 3.60 o 1 5 0 53.89 49.32 3.15 o 2 5 0 98.83 91.81 4.32 o 3 5 0 6.81 6.15 2.51 o 4 5 0 131.72 145.00 6.15 o 5 5 0 23.84 23.91 3.60 o 6 5 0 15.95 23.97 4.60 o 0 6 0 293.04 297.55 19.83 o 1 6 0 44.45 41.19 5.37 o 2 6 0 12.55 15.00 4.02 o 3 6 0 77.74 85.32 9.63 o 4 6 0 27.10 21.97 7.76 o 1 7 0 8.14 -3.05 12.22 o -9 0 1 20.73 21.30 6.45 o -8 0 1 42.80 29.37 6.46 o -7 0 1 88.66 90.09 7.48 o -6 0 1 0.38 0.51 1.93 o -5 0 1 126.75 132.65 5.38 o -4 0 1 594.09 586.66 18.90 o -3 0 1 6.04 5.10 1.76 o -2 0 1 6.31 9.62 3.05 o 1 0 1 2621.17 2568.82 76.64 o 2 0 1 125.57 121.73 6.56 o 3 0 1 186.54 185.02 5.63 o 4 0 1 40.03 41.37 4.34 o 5 0 1 162.53 171.05 6.99 o 6 0 1 54.00 49.54 4.58 o 7 0 1 2.90 3.04 3.52 o 8 0 1 2.70 3.05 6.47 o -9 1 1 5.26 -0.79 4.81 o -8 1 1 15.19 15.50 4.40 o -7 1 1 25.41 22.56 2.74 o -6 1 1 5.38 4.23 1.22 o -5 1 1 81.58 83.40 3.20 o -4 1 1 107.25 107.20 3.30 o -3 1 1 1117.35 1117.35 22.29 o -2 1 1 86.96 82.59 2.11 o -1 1 1 1100.84 998.44 18.91 o 0 1 1 3775.12 4071.89 57.84 o 1 1 1 1494.76 1424.23 28.34 o 2 1 1 67.10 66.91 2.57 o 3 1 1 412.74 407.54 9.62 o 4 1 1 261.83 269.30 6.37 o 5 1 1 46.49 48.23 2.65 o 6 1 1 2.89 0.38 1.93 o 7 1 1 4.26 4.12 2.27 o 8 1 1 0.00 1.52 3.05 o -8 2 1 5.06 3.89 3.30 o -7 2 1 0.61 0.40 1.99 o -6 2 1 6.45 2.37 1.69 o -5 2 1 8.06 6.93 1.30 o -4 2 1 27.26 27.19 1.76 o -3 2 1 52.68 54.95 2.05 o -2 2 1 101.13 98.99 2.52 o -1 2 1 26.99 26.30 1.56 o 0 2 1 75.98 76.32 1.95 o 1 2 1 299.79 298.93 6.10 o 2 2 1 210.62 205.44 5.02 o 3 2 1 387.75 404.86 9.33 o 4 2 1 112.19 118.29 3.71 o 5 2 1 109.76 108.77 4.19 o 6 2 1 263.64 273.36 10.66 o 7 2 1 14.03 12.23 2.90 o 8 2 1 20.58 24.06 4.86 o -8 3 1 9.99 2.52 4.19 o -7 3 1 16.24 23.54 4.49 o -6 3 1 30.39 27.63 2.98 o -5 3 1 26.84 26.52 2.41 o -4 3 1 53.03 48.03 2.50 o -3 3 1 2.71 1.53 1.37 o -2 3 1 318.79 315.05 7.34 o -1 3 1 107.82 101.80 3.70 o 0 3 1 66.27 67.37 1.63 o 1 3 1 98.71 93.03 2.80 o 2 3 1 129.62 142.30 4.76 o 3 3 1 103.30 96.54 3.53 o 4 3 1 13.31 17.74 1.69 o 5 3 1 15.18 13.97 2.30 o 6 3 1 58.43 56.99 4.24 o 7 3 1 69.29 52.12 7.18 o -7 4 1 0.11 2.14 3.60 o -6 4 1 1.97 4.33 3.35 o -5 4 1 232.89 257.12 9.84 o -4 4 1 76.76 76.43 4.25 o -3 4 1 4.65 4.46 1.33 o -2 4 1 241.92 277.36 9.20 o -1 4 1 52.49 48.60 2.77 o 0 4 1 2.57 0.51 1.25 o 1 4 1 16.48 16.41 2.28 o 2 4 1 69.78 68.40 3.43 o 3 4 1 61.93 59.29 3.16 o 4 4 1 9.90 9.78 1.53 o 5 4 1 100.69 92.83 5.51 o 6 4 1 39.58 40.83 4.30 o -6 5 1 4.92 12.26 4.02 o -5 5 1 37.51 39.14 3.76 o -4 5 1 84.12 88.85 5.32 o -3 5 1 158.60 160.60 7.79 o -2 5 1 65.26 63.17 5.21 o -1 5 1 272.49 283.19 8.50 o 0 5 1 165.90 161.20 6.45 o 1 5 1 94.93 94.20 4.18 o 2 5 1 33.11 30.96 2.92 o 3 5 1 55.64 53.13 3.92 o 4 5 1 13.73 17.72 3.30 o 5 5 1 11.57 10.48 3.36 o -4 6 1 26.07 21.10 7.38 o -3 6 1 23.75 25.02 5.75 o -2 6 1 7.13 8.13 3.52 o -1 6 1 14.47 7.93 3.60 o 0 6 1 35.69 23.83 4.86 o 1 6 1 54.93 56.90 7.60 o 2 6 1 3.97 3.49 2.39 o 3 6 1 5.27 7.49 4.49 o 4 6 1 11.12 20.64 7.38 o -1 7 1 1.01 -4.59 6.49 o 0 7 1 9.91 8.16 5.48 o -9 0 2 24.38 10.44 9.13 o -8 0 2 66.93 57.67 7.11 o -7 0 2 0.95 -1.52 1.52 o -6 0 2 50.45 48.89 3.29 o -5 0 2 64.01 66.40 3.31 o -4 0 2 270.06 267.16 9.77 o -3 0 2 384.10 369.93 11.00 o -2 0 2 1002.31 894.21 25.32 o 0 0 2 2748.36 2709.47 70.12 o 1 0 2 11.68 11.41 1.77 o 2 0 2 56.23 57.16 2.33 o 3 0 2 93.69 97.59 4.04 o 4 0 2 17.07 15.20 1.76 o 5 0 2 26.75 28.05 3.06 o 6 0 2 19.02 21.37 3.30 o 7 0 2 27.65 27.98 5.29 o 8 0 2 3.84 6.12 4.32 o -9 1 2 26.46 20.45 5.36 o -8 1 2 24.88 17.99 3.63 o -7 1 2 130.48 123.86 6.08 o -6 1 2 20.54 18.11 1.93 o -5 1 2 67.80 67.80 2.42 o -4 1 2 149.83 142.83 3.73 o -3 1 2 46.34 44.66 1.16 o -2 1 2 180.67 173.09 4.36 o -1 1 2 164.88 153.61 3.08 o 0 1 2 96.66 84.48 1.42 o 1 1 2 17.90 20.68 1.24 o 2 1 2 423.83 413.64 10.29 o 3 1 2 232.18 232.79 5.68 o 4 1 2 201.09 196.85 5.43 o 5 1 2 41.67 35.99 2.65 o 6 1 2 121.59 116.37 5.81 o 7 1 2 22.62 23.80 3.67 o -9 2 2 17.91 15.67 6.61 o -8 2 2 22.26 19.34 3.45 o -7 2 2 9.87 13.31 2.32 o -6 2 2 61.42 61.33 3.06 o -5 2 2 262.54 264.82 6.92 o -4 2 2 14.11 17.58 1.83 o -3 2 2 159.71 162.21 4.37 o -2 2 2 831.98 841.92 17.47 o -1 2 2 204.34 201.25 4.30 o 0 2 2 323.10 319.56 6.63 o 1 2 2 147.25 138.23 3.08 o 2 2 2 428.24 435.85 8.30 o 3 2 2 11.69 12.14 1.30 o 4 2 2 17.77 19.04 1.52 o 5 2 2 121.20 138.29 5.49 o 6 2 2 50.92 48.38 3.90 o 7 2 2 8.31 5.75 3.18 o -8 3 2 4.48 10.02 5.74 o -7 3 2 14.30 14.29 3.36 o -6 3 2 80.24 81.31 4.39 o -5 3 2 117.55 117.93 4.71 o -4 3 2 14.67 16.37 2.04 o -3 3 2 89.47 93.51 3.16 o -2 3 2 390.92 401.96 10.71 o -1 3 2 140.05 145.92 3.93 o 0 3 2 107.05 104.30 2.81 o 1 3 2 79.56 80.41 2.67 o 2 3 2 15.63 15.32 1.40 o 3 3 2 77.12 81.59 3.84 o 4 3 2 15.39 11.13 1.37 o 5 3 2 31.94 33.04 2.65 o 6 3 2 100.01 102.96 8.10 o 7 3 2 0.13 3.69 3.61 o -7 4 2 20.74 25.36 4.00 o -6 4 2 38.59 38.74 4.29 o -5 4 2 24.09 26.32 2.76 o -4 4 2 76.02 73.84 3.53 o -3 4 2 37.47 37.49 2.51 o -2 4 2 18.14 17.58 2.38 o -1 4 2 38.16 43.53 3.02 o 0 4 2 0.42 -0.51 1.25 o 1 4 2 6.86 6.45 1.45 o 2 4 2 55.04 51.67 2.96 o 3 4 2 27.53 29.73 2.41 o 4 4 2 18.08 17.67 3.29 o 5 4 2 7.26 7.09 2.18 o 6 4 2 35.18 36.48 5.46 o -6 5 2 4.74 0.00 5.04 o -5 5 2 15.42 14.62 4.01 o -4 5 2 55.37 52.56 4.65 o -3 5 2 40.72 41.34 3.88 o -2 5 2 4.79 4.07 2.49 o -1 5 2 72.27 73.82 3.26 o 0 5 2 95.82 92.32 4.46 o 1 5 2 25.29 26.05 2.05 o 2 5 2 6.58 6.30 2.77 o 3 5 2 6.06 4.49 3.32 o 4 5 2 0.49 1.53 2.92 o 5 5 2 5.89 4.10 3.48 o -5 6 2 8.84 6.14 5.32 o -4 6 2 48.72 39.15 6.31 o -3 6 2 76.58 87.39 7.52 o -2 6 2 0.92 -0.44 2.77 o -1 6 2 70.01 70.25 11.85 o 0 6 2 44.07 48.72 8.01 o 1 6 2 5.26 3.07 3.54 o 2 6 2 3.56 0.93 2.66 o 3 6 2 18.46 18.49 4.48 o -9 0 3 35.43 16.48 12.23 o -8 0 3 76.73 63.21 7.06 o -7 0 3 0.19 0.00 1.76 o -6 0 3 0.70 1.52 1.52 o -5 0 3 1.74 2.29 1.52 o -4 0 3 12.79 12.72 1.76 o -3 0 3 275.63 274.34 9.45 o -2 0 3 150.35 156.63 6.36 o -1 0 3 23.56 15.41 3.08 o 0 0 3 1.91 0.00 2.09 o 1 0 3 216.55 212.55 6.47 o 2 0 3 79.78 81.76 3.13 o 3 0 3 13.34 15.16 2.21 o 4 0 3 532.57 567.31 18.63 o 5 0 3 1.63 2.63 1.70 o 6 0 3 20.30 21.71 5.74 o 7 0 3 101.98 122.95 12.46 o -9 1 3 0.43 1.11 3.29 o -8 1 3 37.30 34.51 4.10 o -7 1 3 17.92 17.82 2.04 o -6 1 3 131.12 135.63 5.46 o -5 1 3 150.09 150.60 4.30 o -4 1 3 73.32 67.56 2.42 o -3 1 3 216.04 226.57 5.76 o -2 1 3 271.89 258.42 6.09 o -1 1 3 550.44 539.76 11.52 o 0 1 3 102.84 104.44 1.89 o 1 1 3 95.45 98.86 2.12 o 2 1 3 131.27 130.81 3.72 o 3 1 3 88.24 85.25 3.25 o 4 1 3 109.12 110.99 4.32 o 5 1 3 17.24 19.00 1.94 o 6 1 3 16.23 14.80 2.50 o 7 1 3 0.45 -1.53 2.42 o -9 2 3 62.97 61.91 6.98 o -8 2 3 10.51 17.37 3.11 o -7 2 3 266.62 285.91 10.37 o -6 2 3 351.40 377.20 10.05 o -5 2 3 267.16 287.40 6.46 o -4 2 3 69.84 68.95 2.77 o -3 2 3 575.23 600.28 14.45 o -2 2 3 198.69 190.38 4.86 o -1 2 3 193.39 202.96 4.68 o 0 2 3 189.74 189.48 4.42 o 1 2 3 148.33 146.87 3.46 o 2 2 3 82.43 81.69 2.68 o 3 2 3 149.55 150.33 4.97 o 4 2 3 56.72 57.46 2.74 o 5 2 3 3.68 1.54 1.52 o 6 2 3 52.87 51.00 5.10 o 7 2 3 4.09 -3.31 3.31 o -8 3 3 52.09 55.85 8.69 o -7 3 3 19.62 17.42 3.11 o -6 3 3 5.43 4.88 1.53 o -5 3 3 442.50 471.26 12.39 o -4 3 3 39.74 40.97 2.49 o -3 3 3 20.80 20.21 1.34 o -2 3 3 945.33 1009.34 18.47 o -1 3 3 318.20 342.50 7.59 o 0 3 3 46.61 45.66 1.61 o 1 3 3 354.18 362.16 8.71 o 2 3 3 0.45 0.41 1.13 o 3 3 3 94.58 98.83 3.44 o 4 3 3 4.40 3.05 1.37 o 5 3 3 1.00 2.27 2.27 o 6 3 3 60.36 60.55 5.74 o -7 4 3 9.70 7.77 3.66 o -6 4 3 100.76 106.77 9.15 o -5 4 3 8.14 9.84 2.03 o -4 4 3 45.01 44.29 2.94 o -3 4 3 28.53 31.09 2.31 o -2 4 3 91.88 87.92 5.40 o -1 4 3 14.75 14.27 1.52 o 0 4 3 84.86 78.33 2.98 o 1 4 3 133.71 135.70 4.49 o 2 4 3 52.53 49.51 2.54 o 3 4 3 101.85 109.10 4.23 o 4 4 3 18.43 18.63 2.79 o 5 4 3 62.11 69.33 5.86 o -6 5 3 18.65 16.75 5.29 o -5 5 3 0.74 -2.50 3.30 o -4 5 3 21.55 20.59 4.45 o -3 5 3 44.86 38.41 3.67 o -2 5 3 52.38 48.25 3.63 o -1 5 3 0.59 2.11 1.51 o 0 5 3 32.50 33.38 2.94 o 1 5 3 61.90 68.19 5.25 o 2 5 3 23.80 26.57 2.91 o 3 5 3 15.35 16.13 3.37 o 4 5 3 4.42 2.53 2.63 o -5 6 3 9.12 9.19 5.11 o -4 6 3 72.04 82.99 9.32 o -3 6 3 64.64 73.04 8.69 o -2 6 3 3.83 6.04 2.28 o -1 6 3 26.17 25.55 5.27 o 0 6 3 55.72 47.36 7.75 o 1 6 3 11.88 12.27 5.75 o 2 6 3 3.40 5.27 5.63 o -9 0 4 0.20 -3.06 6.11 o -8 0 4 5.22 4.59 4.33 o -7 0 4 8.16 6.72 2.03 o -6 0 4 28.33 26.81 3.53 o -5 0 4 0.97 1.02 1.76 o -4 0 4 67.77 67.46 3.55 o -3 0 4 376.68 387.03 10.16 o -2 0 4 26.38 28.70 1.77 o -1 0 4 8.00 6.07 3.05 o 0 0 4 743.01 766.87 17.23 o 1 0 4 22.06 21.53 1.59 o 2 0 4 2.90 2.44 1.36 o 3 0 4 98.51 96.54 4.12 o 4 0 4 0.90 0.76 1.63 o 5 0 4 122.18 124.04 7.66 o 6 0 4 0.00 0.01 3.53 o -9 1 4 65.97 63.50 5.93 o -8 1 4 11.25 6.13 3.54 o -7 1 4 206.49 210.03 8.46 o -6 1 4 51.06 49.95 2.42 o -5 1 4 122.75 126.91 4.27 o -4 1 4 189.12 201.44 4.91 o -3 1 4 73.10 74.57 2.52 o -2 1 4 289.14 268.87 17.83 o -1 1 4 6.06 6.68 1.36 o 0 1 4 191.24 194.03 3.59 o 1 1 4 511.94 530.76 9.77 o 2 1 4 84.96 86.94 2.46 o 3 1 4 74.60 74.47 2.84 o 4 1 4 487.59 521.32 17.45 o 5 1 4 5.73 3.40 1.69 o 6 1 4 9.54 6.30 2.62 o -9 2 4 52.17 43.58 6.85 o -8 2 4 27.04 23.12 4.15 o -7 2 4 27.10 26.16 2.81 o -6 2 4 135.99 133.93 4.52 o -5 2 4 385.47 406.53 9.19 o -4 2 4 222.16 220.17 6.33 o -3 2 4 118.67 115.93 3.55 o -2 2 4 1079.93 1126.24 29.40 o -1 2 4 83.88 78.49 2.17 o 0 2 4 249.09 256.39 5.40 o 1 2 4 13.87 15.11 1.02 o 2 2 4 82.08 87.03 2.88 o 3 2 4 28.03 26.75 1.84 o 4 2 4 40.93 36.59 2.55 o 5 2 4 6.42 6.12 1.94 o 6 2 4 2.73 2.88 2.63 o -8 3 4 23.12 15.95 3.61 o -7 3 4 34.94 32.25 3.67 o -6 3 4 449.34 491.77 15.34 o -5 3 4 2.13 2.13 1.44 o -4 3 4 7.28 9.60 2.09 o -3 3 4 72.33 77.03 2.65 o -2 3 4 44.66 42.09 1.70 o -1 3 4 150.87 157.94 4.02 o 0 3 4 101.06 97.41 2.98 o 1 3 4 64.10 61.73 2.41 o 2 3 4 150.89 152.96 4.47 o 3 3 4 27.81 26.07 2.32 o 4 3 4 18.16 16.90 2.62 o 5 3 4 20.68 22.59 3.05 o -7 4 4 7.09 7.20 2.89 o -6 4 4 20.90 14.77 4.42 o -5 4 4 89.72 88.50 4.34 o -4 4 4 70.46 57.61 4.05 o -3 4 4 7.80 6.10 1.60 o -2 4 4 146.37 140.66 4.36 o -1 4 4 273.42 277.41 7.40 o 0 4 4 111.46 115.68 3.39 o 1 4 4 20.84 18.15 1.76 o 2 4 4 258.72 270.82 8.48 o 3 4 4 7.09 4.59 1.63 o 4 4 4 9.17 12.08 2.43 o 5 4 4 8.48 6.70 3.30 o -6 5 4 0.34 1.66 3.29 o -5 5 4 0.11 3.75 3.12 o -4 5 4 29.70 24.90 3.91 o -3 5 4 9.48 9.80 2.74 o -2 5 4 38.32 37.26 3.06 o -1 5 4 67.80 67.40 3.49 o 0 5 4 12.51 12.83 2.73 o 1 5 4 143.88 146.19 6.70 o 2 5 4 38.68 42.63 3.79 o 3 5 4 59.21 58.83 5.08 o -4 6 4 14.09 14.89 13.72 o -3 6 4 40.30 41.68 4.68 o -2 6 4 12.41 7.44 3.26 o -1 6 4 4.73 -2.18 4.41 o 0 6 4 25.89 22.98 6.50 o 1 6 4 5.79 5.11 5.49 o -9 0 5 3.05 3.08 4.33 o -8 0 5 19.94 20.04 4.33 o -7 0 5 14.65 10.72 2.51 o -6 0 5 12.49 8.14 3.08 o -5 0 5 44.66 45.30 2.75 o -4 0 5 21.13 20.55 1.78 o -3 0 5 75.64 80.98 5.14 o -2 0 5 119.31 117.56 4.17 o -1 0 5 43.57 40.46 1.76 o 0 0 5 14.33 15.13 1.33 o 1 0 5 569.23 588.92 22.59 o 2 0 5 37.84 40.55 3.05 o 3 0 5 14.62 17.12 2.30 o 4 0 5 357.72 404.37 13.47 o 5 0 5 1.88 -1.83 2.03 o 6 0 5 5.23 13.56 7.35 o -9 1 5 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