#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/hkl/2/01/11/2011167.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_2011167_Fobs loop_ _publ_author_name 'Ziemer, Burkhard' 'Grubert, Lutz' _publ_section_title ; 2,2',4,4',6,6'-Hexamethyl-4,4'-bi[4H-pyranyl] ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e304 _journal_volume 56 _journal_year 2000 _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 114.260 _cell_angle_gamma 90.000 _cell_length_a 7.8420 _cell_length_b 11.4580 _cell_length_c 8.8240 _exptl_crystal_F_000 268.00 _reflns_d_resolution_high 0.7552 _[local]_cod_data_source_file qa0317Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bipyranyl' _shelx_refln_list_code 4 _shelx_f_calc_maximum 48.17 _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 3 0 0 139.29 130.89 1.79 o 4 0 0 331.81 340.27 3.92 o 5 0 0 88.11 84.46 1.68 o 6 0 0 3.03 2.18 0.96 o 7 0 0 20.30 21.36 1.14 o 8 0 0 0.60 0.67 1.04 o 9 0 0 0.37 1.63 1.46 o 1 1 0 956.35 868.77 4.92 o 2 1 0 644.21 687.66 7.15 o 3 1 0 179.75 175.32 7.13 o 4 1 0 95.59 99.36 2.68 o 5 1 0 25.79 24.46 0.65 o 6 1 0 99.70 103.10 1.75 o 7 1 0 35.39 31.86 0.76 o 8 1 0 43.13 44.84 1.14 o 9 1 0 0.06 -0.22 0.77 o 2 2 0 254.50 241.20 4.19 o 3 2 0 27.72 29.32 1.28 o 4 2 0 539.50 535.84 10.82 o 5 2 0 37.97 41.22 1.06 o 6 2 0 85.60 86.94 1.91 o 7 2 0 20.47 18.24 0.84 o 8 2 0 24.93 22.32 0.90 o 9 2 0 16.05 19.06 1.28 o 1 3 0 677.16 642.19 25.36 o 2 3 0 72.36 83.58 1.44 o 3 3 0 15.58 20.18 2.04 o 4 3 0 386.02 391.44 9.26 o 5 3 0 134.63 126.92 2.97 o 6 3 0 325.43 324.50 7.49 o 7 3 0 24.65 25.38 1.10 o 8 3 0 0.80 0.51 0.73 o 9 3 0 0.02 0.22 1.33 o 0 4 0 23.18 17.30 1.78 o 1 4 0 1.02 2.08 0.66 o 2 4 0 1102.04 1247.82 10.89 o 3 4 0 7.69 9.34 0.67 o 4 4 0 3.40 4.43 0.61 o 5 4 0 307.26 308.02 5.15 o 6 4 0 0.22 1.07 0.72 o 7 4 0 20.07 18.14 1.14 o 8 4 0 5.86 3.99 1.23 o 9 4 0 1.43 -1.56 1.93 o 1 5 0 720.01 830.19 9.97 o 2 5 0 659.10 686.80 16.51 o 3 5 0 90.84 100.99 4.62 o 4 5 0 24.55 21.39 0.66 o 5 5 0 94.82 89.45 2.08 o 6 5 0 1.02 1.66 0.75 o 7 5 0 1.20 2.01 1.34 o 8 5 0 0.29 0.39 0.96 o 0 6 0 108.21 102.27 1.25 o 1 6 0 352.06 377.33 2.66 o 2 6 0 41.13 42.44 1.49 o 3 6 0 85.15 79.40 0.95 o 4 6 0 0.64 0.62 0.54 o 5 6 0 5.87 3.57 0.64 o 6 6 0 1.40 1.13 0.91 o 7 6 0 2.78 3.86 0.87 o 8 6 0 7.21 10.96 1.23 o 1 7 0 56.77 72.54 1.87 o 2 7 0 3.80 4.01 0.48 o 3 7 0 94.53 98.26 1.13 o 4 7 0 43.77 43.43 0.85 o 5 7 0 3.99 4.78 0.80 o 6 7 0 6.10 5.97 0.90 o 7 7 0 14.37 15.00 1.11 o 8 7 0 13.51 13.45 1.36 o 0 8 0 10.29 10.52 0.84 o 1 8 0 0.40 0.25 0.42 o 2 8 0 7.58 11.12 0.60 o 3 8 0 78.41 75.90 1.06 o 4 8 0 83.69 77.98 1.26 o 5 8 0 8.88 8.92 0.71 o 6 8 0 0.29 0.83 0.85 o 7 8 0 1.92 2.23 0.88 o 1 9 0 11.76 13.49 0.64 o 2 9 0 9.06 7.76 0.62 o 3 9 0 1.73 3.34 0.57 o 4 9 0 136.77 142.42 1.78 o 5 9 0 1.60 1.60 0.76 o 6 9 0 3.21 5.51 1.19 o 7 9 0 65.32 66.32 1.61 o 0 10 0 18.22 21.60 1.94 o 1 10 0 15.72 14.23 0.59 o 2 10 0 92.26 80.96 1.46 o 3 10 0 14.29 12.79 0.67 o 4 10 0 0.20 -0.02 0.59 o 5 10 0 0.79 0.58 0.64 o 6 10 0 15.29 19.76 1.24 o 1 11 0 14.16 14.15 0.64 o 2 11 0 0.93 -0.52 0.54 o 3 11 0 22.51 25.22 0.79 o 4 11 0 8.31 6.01 0.68 o 5 11 0 2.13 2.33 0.69 o 6 11 0 0.05 -0.37 1.08 o 0 12 0 82.73 87.32 1.87 o 1 12 0 61.82 60.75 0.88 o 2 12 0 227.74 228.53 3.20 o 3 12 0 14.18 16.48 0.64 o 4 12 0 3.62 2.81 0.70 o 5 12 0 0.05 0.17 0.89 o 1 13 0 0.87 1.23 0.61 o 2 13 0 56.06 60.53 1.58 o 3 13 0 10.61 10.78 0.73 o 4 13 0 7.26 8.01 0.82 o 0 14 0 3.46 3.45 1.19 o 1 14 0 0.73 1.12 0.75 o 2 14 0 74.40 77.45 1.23 o 3 14 0 52.19 48.02 1.76 o 1 15 0 0.68 0.91 0.75 o -9 1 1 16.71 18.72 1.07 o -8 1 1 5.57 5.03 0.80 o -7 1 1 3.31 2.70 0.69 o -6 1 1 74.02 66.30 0.98 o -5 1 1 51.08 56.72 0.88 o -4 1 1 88.94 87.87 1.36 o -3 1 1 230.31 219.14 6.71 o -2 1 1 14.89 9.52 0.89 o -1 1 1 166.35 139.16 1.79 o 2 1 1 10.21 14.22 0.83 o 3 1 1 12.72 13.89 0.67 o 4 1 1 274.54 282.18 1.83 o 5 1 1 9.04 11.64 0.53 o 6 1 1 12.88 14.56 0.73 o 7 1 1 63.40 69.96 1.02 o 8 1 1 19.33 22.63 0.89 o -9 2 1 21.48 24.88 1.34 o -8 2 1 0.20 0.74 0.80 o -7 2 1 1.60 1.83 0.63 o -6 2 1 69.81 71.96 1.30 o -5 2 1 21.91 20.63 0.70 o -4 2 1 239.88 234.88 17.15 o -3 2 1 37.64 38.88 1.18 o -2 2 1 362.77 328.59 2.38 o -1 2 1 896.41 827.61 8.14 o 0 2 1 545.45 493.77 4.34 o 1 2 1 1678.00 1819.35 20.07 o 2 2 1 795.48 831.29 11.83 o 3 2 1 225.37 246.80 4.09 o 4 2 1 6.34 9.16 0.75 o 5 2 1 6.40 7.75 0.61 o 6 2 1 226.61 209.74 4.07 o 7 2 1 33.15 29.65 0.83 o 8 2 1 20.85 22.60 0.96 o -9 3 1 16.61 19.91 1.29 o -8 3 1 0.23 0.85 1.04 o -7 3 1 81.88 81.65 2.33 o -6 3 1 18.33 20.77 1.06 o -5 3 1 123.57 119.69 2.46 o -4 3 1 35.70 41.26 1.04 o -3 3 1 96.01 93.80 1.32 o -2 3 1 117.59 119.87 2.20 o -1 3 1 106.60 92.22 1.44 o 0 3 1 125.86 118.55 2.34 o 1 3 1 195.26 199.73 3.68 o 2 3 1 1525.81 1768.03 44.60 o 3 3 1 183.24 211.83 4.23 o 4 3 1 34.82 32.76 0.80 o 5 3 1 160.99 163.52 2.61 o 6 3 1 192.34 197.77 3.77 o 7 3 1 1.94 2.25 0.70 o 8 3 1 9.94 8.82 0.86 o -9 4 1 8.02 9.07 1.15 o -8 4 1 10.93 10.15 1.09 o -7 4 1 2.25 2.44 0.90 o -6 4 1 100.20 101.67 1.81 o -5 4 1 4.73 4.31 0.68 o -4 4 1 1.65 2.00 0.80 o -3 4 1 14.65 19.54 0.86 o -2 4 1 724.87 709.67 16.38 o -1 4 1 75.43 77.39 3.02 o 0 4 1 2.90 3.11 0.60 o 1 4 1 36.60 36.79 0.80 o 2 4 1 166.72 170.61 5.91 o 3 4 1 18.60 23.33 0.69 o 4 4 1 2.08 2.11 0.47 o 5 4 1 17.39 14.83 0.66 o 6 4 1 40.72 37.69 0.81 o 7 4 1 0.71 0.18 0.70 o 8 4 1 0.57 0.05 0.82 o -9 5 1 4.08 3.87 1.12 o -8 5 1 29.26 35.72 2.44 o -7 5 1 6.18 6.28 1.15 o -6 5 1 242.23 231.73 6.04 o -5 5 1 9.26 7.41 0.84 o -4 5 1 629.95 616.39 3.15 o -3 5 1 3.18 3.87 0.54 o -2 5 1 216.94 198.88 9.27 o -1 5 1 95.20 89.72 0.86 o 0 5 1 47.86 45.37 0.81 o 1 5 1 84.61 101.75 2.08 o 2 5 1 724.04 734.20 10.81 o 3 5 1 0.86 2.34 0.41 o 4 5 1 55.10 53.48 0.89 o 5 5 1 3.30 4.31 0.86 o 6 5 1 94.31 99.69 2.31 o 7 5 1 19.00 18.67 1.09 o 8 5 1 0.48 0.89 1.32 o -8 6 1 0.31 0.73 1.21 o -7 6 1 12.00 13.47 0.82 o -6 6 1 26.24 26.81 0.79 o -5 6 1 34.52 27.29 1.18 o -4 6 1 8.80 7.41 0.69 o -3 6 1 64.87 57.92 0.97 o -2 6 1 18.56 14.01 0.69 o -1 6 1 219.04 227.15 1.57 o 0 6 1 218.12 219.24 1.13 o 1 6 1 50.78 57.34 2.21 o 2 6 1 78.24 93.81 1.79 o 3 6 1 90.51 82.48 3.19 o 4 6 1 0.33 0.86 0.67 o 5 6 1 1.70 1.62 0.56 o 6 6 1 8.03 6.92 0.80 o 7 6 1 1.77 0.82 2.24 o 8 6 1 30.15 32.55 1.74 o -8 7 1 51.69 60.24 1.72 o -7 7 1 1.93 4.01 0.92 o -6 7 1 181.01 183.14 5.35 o -5 7 1 3.70 2.50 0.95 o -4 7 1 71.36 79.02 1.60 o -3 7 1 6.51 9.93 0.64 o -2 7 1 272.39 257.75 15.44 o -1 7 1 0.02 0.34 0.41 o 0 7 1 183.36 183.60 1.75 o 1 7 1 8.79 13.99 0.53 o 2 7 1 45.97 50.51 0.95 o 3 7 1 3.49 4.52 0.43 o 4 7 1 168.65 152.63 1.29 o 5 7 1 4.15 2.72 0.55 o 6 7 1 4.45 4.30 0.68 o 7 7 1 28.28 29.82 1.33 o -8 8 1 81.44 77.62 5.09 o -7 8 1 0.91 1.12 0.86 o -6 8 1 11.80 13.25 0.95 o -5 8 1 0.11 -0.32 0.74 o -4 8 1 24.74 28.57 0.74 o -3 8 1 0.00 0.23 0.54 o -2 8 1 46.20 44.70 0.97 o -1 8 1 21.47 22.04 0.54 o 0 8 1 118.11 133.14 3.17 o 1 8 1 78.09 72.21 1.02 o 2 8 1 16.37 19.38 0.70 o 3 8 1 0.22 0.48 0.51 o 4 8 1 27.27 29.21 1.50 o 5 8 1 4.11 2.81 0.70 o 6 8 1 0.40 0.49 0.74 o 7 8 1 86.88 101.97 3.13 o -7 9 1 36.71 37.48 1.10 o -6 9 1 0.11 0.24 1.02 o -5 9 1 0.61 2.35 0.71 o -4 9 1 8.47 8.13 0.53 o -3 9 1 13.21 11.07 0.57 o -2 9 1 8.04 9.48 0.58 o -1 9 1 4.11 4.66 0.56 o 0 9 1 45.88 46.66 1.34 o 1 9 1 1.38 1.60 0.67 o 2 9 1 1.38 1.38 0.45 o 3 9 1 44.30 31.29 0.77 o 4 9 1 18.74 13.63 0.59 o 5 9 1 13.45 16.44 0.75 o 6 9 1 6.76 6.77 0.80 o 7 9 1 0.01 -0.16 1.09 o -7 10 1 28.36 34.14 1.12 o -6 10 1 5.31 7.36 1.00 o -5 10 1 31.35 32.77 0.96 o -4 10 1 16.28 14.23 0.67 o -3 10 1 2.55 2.17 0.58 o -2 10 1 82.27 84.17 1.80 o -1 10 1 50.90 46.77 2.38 o 0 10 1 60.43 63.98 0.75 o 1 10 1 11.28 9.07 0.58 o 2 10 1 15.94 13.96 0.58 o 3 10 1 1.34 0.30 0.46 o 4 10 1 12.65 12.45 0.68 o 5 10 1 7.88 7.58 0.76 o 6 10 1 0.27 0.73 1.03 o -6 11 1 0.06 -0.97 1.26 o -5 11 1 7.76 10.68 0.79 o -4 11 1 2.02 3.03 0.62 o -3 11 1 25.79 23.70 0.94 o -2 11 1 3.67 2.90 0.56 o -1 11 1 155.16 156.72 1.29 o 0 11 1 1.06 0.72 0.59 o 1 11 1 10.09 11.48 0.69 o 2 11 1 89.25 85.90 0.88 o 3 11 1 15.00 12.71 0.93 o 4 11 1 0.31 0.57 0.52 o 5 11 1 0.21 -0.38 0.76 o 6 11 1 18.14 18.09 1.32 o -6 12 1 6.66 7.26 1.40 o -5 12 1 5.73 4.94 0.79 o -4 12 1 0.85 1.13 0.66 o -3 12 1 6.28 8.54 0.64 o -2 12 1 56.07 59.99 0.95 o -1 12 1 31.03 32.87 1.35 o 0 12 1 0.73 0.73 0.68 o 1 12 1 0.07 0.42 0.67 o 2 12 1 10.05 11.91 0.77 o 3 12 1 0.18 0.24 0.69 o 4 12 1 3.44 4.90 0.70 o 5 12 1 2.73 1.59 0.76 o -5 13 1 15.89 15.54 0.80 o -4 13 1 0.21 -0.61 0.61 o -3 13 1 0.03 -0.45 0.76 o -2 13 1 18.69 19.70 4.36 o -1 13 1 22.60 20.64 0.84 o 0 13 1 0.55 0.74 0.60 o 1 13 1 4.99 5.65 0.85 o 2 13 1 50.46 54.18 1.35 o 3 13 1 50.43 51.92 2.31 o 4 13 1 4.20 3.91 0.81 o -3 14 1 7.31 6.70 0.68 o -2 14 1 18.16 15.46 0.92 o -1 14 1 0.41 0.24 0.63 o 0 14 1 4.57 4.86 0.65 o 1 14 1 5.48 5.13 0.78 o 2 14 1 5.61 7.47 0.79 o 3 14 1 22.26 22.02 0.87 o -1 15 1 5.08 7.34 0.77 o 0 15 1 2.80 3.94 1.33 o -9 0 2 7.00 6.09 1.33 o -8 0 2 92.13 88.80 1.72 o -7 0 2 85.01 88.93 1.49 o -6 0 2 26.83 31.48 1.11 o -5 0 2 2.98 0.00 0.88 o -4 0 2 1917.39 2274.07 8.89 o -3 0 2 181.48 175.78 2.10 o -1 0 2 248.13 233.38 3.01 o 0 0 2 1.65 1.31 0.60 o 1 0 2 45.33 35.39 1.03 o 2 0 2 82.24 93.18 1.38 o 3 0 2 93.69 111.22 1.35 o 4 0 2 34.98 32.71 1.19 o 5 0 2 12.34 13.81 1.01 o 6 0 2 124.47 116.70 1.46 o 7 0 2 143.92 149.80 6.17 o 8 0 2 219.05 214.85 2.75 o -9 1 2 0.92 1.65 1.02 o -8 1 2 22.03 23.13 0.97 o -7 1 2 22.80 21.99 0.89 o -6 1 2 0.88 0.95 0.61 o -5 1 2 0.91 2.02 0.63 o -4 1 2 1.55 2.40 0.55 o -3 1 2 398.37 402.02 6.22 o -2 1 2 869.66 889.89 20.74 o -1 1 2 1120.41 1151.46 6.59 o 0 1 2 1858.78 1891.13 42.64 o 1 1 2 1039.63 1129.96 15.76 o 2 1 2 578.26 607.36 5.57 o 3 1 2 3.60 2.68 0.61 o 4 1 2 179.88 173.26 1.12 o 5 1 2 1.70 2.38 0.61 o 6 1 2 5.16 4.63 0.52 o 7 1 2 58.09 54.05 1.29 o 8 1 2 1.09 0.77 0.68 o -9 2 2 52.00 49.72 1.49 o -8 2 2 30.01 31.34 1.23 o -7 2 2 5.55 4.76 0.95 o -6 2 2 47.66 47.37 1.93 o -5 2 2 0.92 4.16 0.82 o -4 2 2 38.37 43.69 1.09 o -3 2 2 81.99 72.91 1.20 o -2 2 2 211.68 201.53 2.88 o -1 2 2 391.80 347.69 8.50 o 1 2 2 0.72 5.58 2.40 o 2 2 2 237.79 270.02 2.88 o 3 2 2 166.73 181.46 1.73 o 4 2 2 88.69 81.31 1.04 o 5 2 2 57.09 55.75 0.94 o 6 2 2 13.03 14.56 0.61 o 7 2 2 48.96 52.31 0.93 o 8 2 2 19.99 19.33 0.76 o -9 3 2 41.88 44.55 1.46 o -8 3 2 18.90 20.62 2.01 o -7 3 2 20.38 21.27 1.02 o -6 3 2 52.05 53.76 1.68 o -5 3 2 6.08 6.97 0.68 o -4 3 2 108.19 96.93 1.26 o -3 3 2 1.47 1.73 0.58 o -2 3 2 12.80 6.10 0.62 o -1 3 2 7.01 7.54 0.72 o 0 3 2 2263.54 2480.36 8.07 o 1 3 2 13.68 16.88 1.62 o 2 3 2 2120.13 2301.18 19.82 o 3 3 2 121.40 141.45 2.40 o 4 3 2 240.69 242.16 2.59 o 5 3 2 1.11 2.26 0.53 o 6 3 2 0.01 0.16 0.65 o 7 3 2 0.04 -0.24 0.58 o 8 3 2 13.62 11.93 1.07 o -9 4 2 2.83 3.01 1.21 o -8 4 2 17.64 18.69 1.14 o -7 4 2 1.37 1.61 0.91 o -6 4 2 175.13 172.39 2.16 o -5 4 2 7.53 6.19 0.82 o -4 4 2 165.65 148.12 5.05 o -3 4 2 143.20 158.37 2.70 o -2 4 2 0.03 0.23 0.59 o -1 4 2 419.30 436.82 7.18 o 0 4 2 1.94 5.24 0.54 o 1 4 2 411.35 439.33 4.22 o 2 4 2 244.74 287.94 5.12 o 3 4 2 239.45 259.44 3.91 o 4 4 2 50.80 55.13 1.17 o 5 4 2 27.61 24.43 0.90 o 6 4 2 37.31 44.46 1.30 o 7 4 2 8.09 8.26 0.77 o 8 4 2 0.75 0.89 0.81 o -9 5 2 1.88 1.57 1.10 o -8 5 2 3.64 3.71 1.06 o -7 5 2 3.34 2.64 1.07 o -6 5 2 307.34 313.18 3.07 o -5 5 2 191.39 180.42 1.39 o -4 5 2 1.82 0.99 0.59 o -3 5 2 185.82 190.95 2.41 o -2 5 2 116.99 104.25 1.03 o -1 5 2 12.73 12.74 0.67 o 0 5 2 46.25 49.10 0.77 o 1 5 2 2.89 1.93 0.43 o 2 5 2 19.37 22.34 0.62 o 3 5 2 1.39 0.99 0.73 o 4 5 2 79.51 67.86 6.38 o 5 5 2 7.47 5.32 0.55 o 6 5 2 27.27 26.23 1.59 o 7 5 2 1.24 0.57 0.79 o -9 6 2 0.04 0.60 1.08 o -8 6 2 26.59 26.68 1.11 o -7 6 2 74.86 82.14 2.21 o -6 6 2 52.42 44.89 0.89 o -5 6 2 516.12 524.60 6.17 o -4 6 2 240.70 226.84 7.11 o -3 6 2 264.79 260.28 1.95 o -2 6 2 575.85 615.72 7.61 o -1 6 2 29.22 35.35 1.34 o 0 6 2 84.01 75.34 0.98 o 1 6 2 186.38 182.30 1.76 o 2 6 2 3.63 3.99 0.46 o 3 6 2 14.11 13.41 0.52 o 4 6 2 5.26 5.22 0.73 o 5 6 2 8.42 7.94 0.68 o 6 6 2 18.77 18.96 1.93 o 7 6 2 0.59 0.23 0.72 o -8 7 2 57.49 60.16 2.39 o -7 7 2 67.39 63.47 3.37 o -6 7 2 1.44 2.04 0.77 o -5 7 2 75.03 68.81 1.56 o -4 7 2 265.80 259.50 5.31 o -3 7 2 22.69 24.06 0.82 o -2 7 2 90.03 84.53 1.11 o -1 7 2 61.73 67.12 1.13 o 0 7 2 34.78 30.27 0.85 o 1 7 2 11.53 14.85 0.56 o 2 7 2 2.54 1.71 0.35 o 3 7 2 43.02 45.02 1.40 o 4 7 2 19.97 17.76 0.86 o 5 7 2 0.80 -0.19 0.59 o 6 7 2 10.13 8.37 0.81 o 7 7 2 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