#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/12/2221231.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_2221231_Fobs loop_ _publ_author_name 'Bjerrum, Janni Vester' 'Ulven, Trond' 'Bond, Andrew D.' _publ_section_title ; 1,2-Dihydrospiro[carbazole-3(4H),2'-[1,3]dioxolane] ; _journal_coeditor_code YA2088 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o579 _journal_volume 65 _journal_year 2009 _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 115.232 _cell_angle_gamma 90.000 _cell_length_a 9.3781 _cell_length_b 6.1467 _cell_length_c 10.5740 _exptl_crystal_F_000 244.00 _reflns_d_resolution_high 0.7467 _[local]_cod_data_source_file ya2088Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tu0802 in P2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 61.15 _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 2857.14 2959.08 26.96 o 3 0 0 127.86 136.82 1.22 o 4 0 0 3.41 2.69 0.09 o 5 0 0 4.68 5.46 0.16 o 6 0 0 129.73 128.13 1.55 o 7 0 0 324.95 316.96 3.73 o 8 0 0 77.49 79.90 1.06 o 9 0 0 17.27 19.27 0.44 o 10 0 0 0.32 0.24 0.29 o 11 0 0 0.01 -0.25 0.37 o 1 1 0 3621.85 3696.95 24.37 o 2 1 0 2599.16 2631.54 13.91 o 3 1 0 735.32 774.35 4.47 o 4 1 0 132.79 141.58 1.02 o 5 1 0 129.35 145.87 1.13 o 6 1 0 118.27 114.37 0.99 o 7 1 0 12.97 11.65 0.22 o 8 1 0 115.92 116.56 1.04 o 9 1 0 55.90 57.42 0.60 o 10 1 0 26.79 27.55 0.44 o 11 1 0 6.88 6.77 0.35 o 0 2 0 269.47 275.51 1.89 o 1 2 0 429.87 467.98 2.65 o 2 2 0 25.31 23.29 0.37 o 3 2 0 449.92 473.35 3.13 o 4 2 0 89.84 114.81 0.78 o 5 2 0 61.86 57.34 0.52 o 6 2 0 49.47 53.36 0.52 o 7 2 0 53.73 50.64 0.51 o 8 2 0 2.87 2.58 0.15 o 9 2 0 39.55 37.58 0.49 o 10 2 0 2.87 2.90 0.24 o 11 2 0 4.89 4.63 0.62 o 1 3 0 271.26 302.90 1.85 o 2 3 0 30.78 36.57 0.34 o 3 3 0 87.95 88.55 0.65 o 4 3 0 7.06 6.23 0.15 o 5 3 0 44.37 50.61 0.46 o 6 3 0 183.38 181.15 1.42 o 7 3 0 85.80 79.73 0.82 o 8 3 0 58.73 54.54 0.75 o 9 3 0 25.10 23.92 0.44 o 10 3 0 0.82 0.97 0.28 o 0 4 0 178.68 202.51 1.72 o 1 4 0 122.70 122.19 0.79 o 2 4 0 82.12 85.11 0.55 o 3 4 0 2.28 4.01 0.16 o 4 4 0 15.77 19.32 0.26 o 5 4 0 65.74 62.12 0.60 o 6 4 0 21.84 20.90 0.32 o 7 4 0 81.43 75.25 1.00 o 8 4 0 13.14 14.49 0.54 o 9 4 0 1.34 1.25 0.26 o 1 5 0 28.73 26.63 0.28 o 2 5 0 5.59 5.10 0.15 o 3 5 0 40.11 38.50 0.43 o 4 5 0 1.56 1.50 0.15 o 5 5 0 5.30 4.88 0.19 o 6 5 0 29.78 29.36 0.42 o 7 5 0 1.39 1.86 0.24 o 8 5 0 4.88 5.05 0.31 o 9 5 0 4.25 3.44 0.39 o 0 6 0 229.50 225.36 3.42 o 1 6 0 1.80 1.69 0.26 o 2 6 0 13.13 13.20 0.55 o 3 6 0 4.98 4.71 0.31 o 4 6 0 9.23 9.29 0.32 o 5 6 0 0.18 0.41 0.23 o 6 6 0 12.18 12.95 0.51 o 7 6 0 23.69 22.51 0.64 o 1 7 0 65.19 61.52 1.31 o 2 7 0 8.59 9.23 0.36 o 3 7 0 25.69 26.92 0.55 o 4 7 0 3.76 3.90 0.31 o 5 7 0 12.81 14.42 0.48 o 0 8 0 16.93 15.87 0.85 o 1 8 0 9.12 8.84 0.47 o 2 8 0 0.71 0.37 0.43 o -11 0 1 0.56 0.31 0.45 o -10 0 1 39.77 41.49 0.87 o -9 0 1 2.62 2.69 0.23 o -8 0 1 238.53 243.04 2.91 o -7 0 1 55.42 50.36 0.71 o -6 0 1 161.44 171.30 2.05 o -5 0 1 11.97 11.05 0.24 o -4 0 1 5.32 4.30 0.24 o -3 0 1 1.99 3.17 0.07 o -2 0 1 613.32 624.68 3.86 o 2 0 1 3739.53 3819.77 147.51 o 3 0 1 21.01 17.58 0.33 o 4 0 1 99.14 90.67 1.09 o 5 0 1 90.06 92.85 1.24 o 6 0 1 333.85 350.20 4.09 o 7 0 1 256.25 270.06 3.19 o 8 0 1 14.25 14.25 0.36 o 9 0 1 6.23 6.05 0.29 o 10 0 1 9.72 10.06 0.42 o -11 1 1 11.98 11.89 0.46 o -10 1 1 28.30 28.56 0.49 o -9 1 1 19.42 20.05 0.34 o -8 1 1 28.41 26.36 0.34 o -7 1 1 52.55 55.11 0.54 o -6 1 1 59.20 64.44 0.54 o -5 1 1 313.56 324.43 2.28 o -4 1 1 75.59 77.78 0.49 o -3 1 1 213.99 219.93 1.05 o -2 1 1 46.50 42.82 0.22 o -1 1 1 1137.66 1138.09 6.09 o 0 1 1 956.68 939.00 5.75 o 1 1 1 2781.16 2912.22 18.43 o 2 1 1 2519.09 2579.03 19.35 o 3 1 1 1268.74 1346.16 10.11 o 4 1 1 1020.93 1109.59 11.51 o 5 1 1 44.30 46.97 0.49 o 6 1 1 99.51 105.49 1.01 o 7 1 1 52.70 50.31 0.54 o 8 1 1 13.33 13.46 0.28 o 9 1 1 15.82 17.19 0.31 o 10 1 1 25.46 26.08 0.50 o -11 2 1 32.39 34.12 0.76 o -10 2 1 12.45 14.42 0.42 o -9 2 1 10.85 12.04 0.32 o -8 2 1 7.43 7.36 0.23 o -7 2 1 99.94 97.30 0.80 o -6 2 1 24.48 28.14 0.29 o -5 2 1 85.91 84.14 0.64 o -4 2 1 354.34 377.59 2.38 o -3 2 1 238.21 254.92 1.39 o -2 2 1 207.76 226.23 1.21 o -1 2 1 214.36 215.78 1.07 o 0 2 1 139.05 149.57 0.78 o 1 2 1 191.69 222.15 1.34 o 2 2 1 255.95 270.09 1.80 o 3 2 1 716.99 777.58 6.36 o 4 2 1 992.75 1073.81 9.52 o 5 2 1 113.67 122.62 1.19 o 6 2 1 134.54 140.72 1.21 o 7 2 1 13.02 13.56 0.24 o 8 2 1 35.99 37.74 0.44 o 9 2 1 35.33 36.26 0.48 o 10 2 1 24.41 24.02 0.56 o -10 3 1 0.43 0.25 0.26 o -9 3 1 14.17 15.75 0.37 o -8 3 1 1.48 2.19 0.19 o -7 3 1 35.00 30.88 0.37 o -6 3 1 41.39 42.00 0.42 o -5 3 1 133.58 132.12 0.98 o -4 3 1 154.81 158.00 1.15 o -3 3 1 4.92 5.18 0.14 o -2 3 1 65.75 66.21 0.42 o -1 3 1 139.66 149.05 0.84 o 0 3 1 14.97 16.75 0.16 o 1 3 1 660.61 716.24 4.09 o 2 3 1 98.23 93.45 0.67 o 3 3 1 155.99 167.73 1.23 o 4 3 1 69.45 74.47 0.62 o 5 3 1 85.57 91.01 0.75 o 6 3 1 44.15 39.19 0.43 o 7 3 1 15.46 15.84 0.29 o 8 3 1 16.47 17.80 0.36 o 9 3 1 14.20 14.99 0.45 o 10 3 1 31.53 32.64 0.67 o -10 4 1 10.65 9.99 0.51 o -9 4 1 15.92 15.65 0.45 o -8 4 1 2.02 1.46 0.20 o -7 4 1 47.49 44.52 0.52 o -6 4 1 47.10 41.64 0.49 o -5 4 1 216.19 202.46 1.70 o -4 4 1 76.15 70.86 0.57 o -3 4 1 214.66 220.43 1.26 o -2 4 1 32.59 30.88 0.25 o -1 4 1 107.64 111.36 0.70 o 0 4 1 6.77 6.05 0.15 o 1 4 1 32.97 30.24 0.25 o 2 4 1 32.64 38.96 0.33 o 3 4 1 121.47 129.12 1.04 o 4 4 1 61.96 58.83 0.51 o 5 4 1 3.73 2.85 0.14 o 6 4 1 26.25 25.15 0.66 o 7 4 1 28.94 28.74 0.45 o 8 4 1 15.91 16.21 0.37 o 9 4 1 4.99 5.20 0.34 o -9 5 1 11.23 12.78 0.55 o -8 5 1 22.69 24.00 0.93 o -7 5 1 22.69 21.46 0.41 o -6 5 1 43.79 42.78 0.57 o -5 5 1 18.54 18.97 0.42 o -4 5 1 347.09 339.87 2.62 o -3 5 1 126.59 117.37 0.90 o -2 5 1 131.88 130.29 0.92 o -1 5 1 56.11 54.19 0.47 o 0 5 1 97.73 97.07 0.72 o 1 5 1 15.97 14.76 0.23 o 2 5 1 7.59 6.48 0.29 o 3 5 1 289.06 281.07 2.18 o 4 5 1 8.64 8.22 0.24 o 5 5 1 71.20 70.23 0.73 o 6 5 1 13.67 15.71 0.36 o 7 5 1 14.90 16.78 0.39 o 8 5 1 1.86 1.82 0.28 o -8 6 1 1.03 1.75 0.47 o -7 6 1 53.57 54.72 1.01 o -6 6 1 46.54 46.47 0.72 o -5 6 1 0.06 0.11 0.21 o -4 6 1 8.81 8.55 0.38 o -3 6 1 59.98 60.49 0.74 o -2 6 1 19.42 18.57 0.33 o -1 6 1 79.78 75.66 1.06 o 0 6 1 89.17 87.49 0.87 o 1 6 1 7.94 7.48 0.27 o 2 6 1 87.32 81.53 0.85 o 3 6 1 1.02 0.90 0.20 o 4 6 1 52.53 52.62 0.68 o 5 6 1 10.58 10.85 0.46 o 6 6 1 11.93 12.66 0.45 o 7 6 1 21.90 26.50 0.70 o -6 7 1 9.17 9.83 0.41 o -5 7 1 2.92 3.05 0.38 o -4 7 1 31.10 32.80 0.67 o -3 7 1 0.49 0.40 0.25 o -2 7 1 5.69 5.68 0.29 o -1 7 1 3.85 3.85 0.45 o 0 7 1 3.97 3.36 0.32 o 1 7 1 3.87 4.02 0.29 o 2 7 1 3.06 3.11 0.28 o 3 7 1 2.45 2.52 0.42 o 4 7 1 14.94 14.79 0.47 o 5 7 1 8.74 9.05 0.50 o -2 8 1 11.37 11.96 0.94 o -1 8 1 1.23 0.53 0.37 o 0 8 1 4.64 4.59 0.42 o 1 8 1 3.26 2.86 0.40 o 2 8 1 7.51 8.07 0.68 o -11 0 2 75.93 81.27 1.85 o -10 0 2 0.64 0.70 0.29 o -9 0 2 59.72 59.40 0.92 o -8 0 2 37.89 38.05 0.60 o -7 0 2 189.73 179.78 2.17 o -6 0 2 56.51 60.61 0.60 o -5 0 2 3.23 3.60 0.13 o -4 0 2 214.45 224.77 1.99 o -3 0 2 720.93 702.27 4.54 o -2 0 2 1666.39 1692.97 11.47 o -1 0 2 2.57 1.98 0.07 o 0 0 2 1094.20 1109.01 10.15 o 4 0 2 41.80 50.08 0.81 o 5 0 2 127.26 132.53 2.04 o 6 0 2 0.08 -0.08 0.12 o 7 0 2 21.88 21.45 0.40 o 8 0 2 0.03 -0.10 0.19 o 9 0 2 17.91 19.23 0.46 o 10 0 2 18.81 20.16 0.67 o -11 1 2 8.48 8.68 1.68 o -10 1 2 33.28 33.81 0.60 o -9 1 2 57.20 57.81 0.65 o -8 1 2 31.10 26.92 0.35 o -7 1 2 5.35 7.31 0.16 o -6 1 2 46.00 44.42 0.37 o -5 1 2 118.66 129.94 0.84 o -4 1 2 128.90 140.47 0.77 o -3 1 2 407.62 417.24 2.11 o -2 1 2 321.67 331.87 1.56 o -1 1 2 1261.01 1259.21 5.52 o 0 1 2 483.66 478.17 2.55 o 1 1 2 7.86 7.14 0.13 o 2 1 2 323.63 356.54 3.54 o 3 1 2 17.12 23.22 0.87 o 4 1 2 298.64 316.72 2.94 o 5 1 2 29.36 28.96 0.33 o 6 1 2 99.39 99.10 1.66 o 7 1 2 90.28 90.37 0.98 o 8 1 2 39.69 42.48 0.52 o 9 1 2 0.65 1.22 0.23 o 10 1 2 68.89 71.10 0.92 o -11 2 2 6.05 5.61 0.44 o -10 2 2 41.23 40.62 0.78 o -9 2 2 11.89 11.89 0.36 o -8 2 2 51.27 48.24 0.53 o -7 2 2 42.19 42.74 0.41 o -6 2 2 82.69 87.47 0.71 o -5 2 2 65.95 73.07 0.50 o -4 2 2 297.65 323.33 2.04 o -3 2 2 207.37 217.01 1.27 o -2 2 2 40.59 42.75 0.35 o -1 2 2 82.49 87.64 0.44 o 0 2 2 143.00 147.48 0.87 o 1 2 2 152.12 169.23 1.16 o 2 2 2 492.05 537.12 3.80 o 3 2 2 501.18 566.19 5.19 o 4 2 2 307.33 330.27 3.39 o 5 2 2 214.47 218.45 2.05 o 6 2 2 141.98 140.00 1.36 o 7 2 2 2.99 3.59 0.17 o 8 2 2 20.39 20.50 0.36 o 9 2 2 25.16 25.78 0.47 o 10 2 2 0.70 0.20 0.38 o -11 3 2 6.13 5.89 0.41 o -10 3 2 4.09 3.66 0.33 o -9 3 2 20.75 18.37 0.44 o -8 3 2 170.34 166.57 1.54 o -7 3 2 14.51 13.79 0.24 o -6 3 2 190.25 190.05 1.39 o -5 3 2 50.30 52.57 0.41 o -4 3 2 21.25 22.19 0.21 o -3 3 2 5.82 8.01 0.14 o -2 3 2 327.86 355.35 1.93 o -1 3 2 165.20 174.39 1.13 o 0 3 2 357.56 402.49 2.24 o 1 3 2 45.52 52.48 0.39 o 2 3 2 181.27 199.77 1.35 o 3 3 2 222.60 237.56 1.60 o 4 3 2 63.14 70.68 0.59 o 5 3 2 74.45 79.57 0.83 o 6 3 2 220.09 224.60 2.91 o 7 3 2 91.21 85.24 1.00 o 8 3 2 64.79 62.35 1.04 o 9 3 2 25.77 25.01 0.55 o -10 4 2 9.01 8.67 0.43 o -9 4 2 4.38 3.69 0.43 o -8 4 2 19.85 17.75 0.43 o -7 4 2 36.53 37.55 0.47 o -6 4 2 34.39 35.95 0.40 o -5 4 2 35.33 36.90 0.40 o -4 4 2 125.87 128.34 0.86 o -3 4 2 188.80 187.19 1.17 o -2 4 2 66.84 77.91 0.51 o -1 4 2 18.59 23.57 0.26 o 0 4 2 25.80 25.96 0.22 o 1 4 2 74.92 79.11 0.57 o 2 4 2 68.36 63.73 0.56 o 3 4 2 142.35 144.33 1.09 o 4 4 2 189.85 178.38 1.46 o 5 4 2 8.59 9.17 0.30 o 6 4 2 12.45 10.90 0.28 o 7 4 2 27.78 26.02 0.51 o 8 4 2 12.22 12.11 0.41 o 9 4 2 56.35 55.37 0.90 o -9 5 2 4.66 5.21 0.46 o -8 5 2 20.83 22.88 0.61 o -7 5 2 2.56 2.74 0.25 o -6 5 2 64.19 62.37 0.69 o -5 5 2 216.21 210.86 1.93 o -4 5 2 8.38 7.40 0.18 o -3 5 2 94.73 93.16 0.72 o -2 5 2 14.07 13.33 0.22 o -1 5 2 213.11 203.80 1.79 o 0 5 2 35.38 33.02 0.32 o 1 5 2 172.46 166.45 1.33 o 2 5 2 69.89 69.09 0.62 o 3 5 2 83.13 82.22 0.72 o 4 5 2 9.75 10.10 0.27 o 5 5 2 9.61 10.08 0.31 o 6 5 2 21.64 24.42 0.43 o 7 5 2 6.85 7.00 0.33 o 8 5 2 13.16 12.78 0.48 o -8 6 2 10.43 11.51 0.53 o -7 6 2 7.19 7.82 0.34 o -6 6 2 9.25 10.23 0.38 o -5 6 2 18.92 18.82 0.45 o -4 6 2 18.68 16.56 0.42 o -3 6 2 151.32 145.73 1.32 o -2 6 2 141.43 136.38 1.42 o -1 6 2 47.78 45.33 0.57 o 0 6 2 86.34 83.13 1.17 o 1 6 2 68.31 64.23 0.71 o 2 6 2 33.27 34.45 0.52 o 3 6 2 58.34 55.54 0.92 o 4 6 2 32.74 32.01 0.51 o 5 6 2 9.63 9.89 0.64 o 6 6 2 13.81 14.71 0.66 o -6 7 2 19.49 20.07 0.55 o -5 7 2 44.60 45.41 0.75 o -4 7 2 1.24 0.95 0.27 o -3 7 2 6.85 7.17 0.32 o -2 7 2 2.70 2.16 0.33 o -1 7 2 13.82 14.13 0.40 o 0 7 2 57.58 56.50 0.83 o 1 7 2 18.16 17.04 0.46 o 2 7 2 18.00 16.86 0.49 o 3 7 2 3.79 3.88 0.31 o 4 7 2 23.40 23.11 0.70 o -2 8 2 30.37 30.09 0.78 o -1 8 2 3.59 4.09 0.42 o 0 8 2 5.53 5.30 0.44 o 1 8 2 3.58 3.46 0.35 o -12 0 3 9.51 10.48 0.70 o -11 0 3 20.34 21.54 0.85 o -10 0 3 0.01 -0.15 0.34 o -9 0 3 221.92 213.49 3.12 o -8 0 3 41.36 45.79 0.51 o -7 0 3 0.36 0.71 0.12 o -6 0 3 4.21 4.57 0.14 o -5 0 3 72.54 74.56 0.66 o -4 0 3 207.71 203.11 1.68 o -3 0 3 155.61 160.03 1.32 o -2 0 3 1614.00 1598.41 9.83 o -1 0 3 1237.46 1255.29 7.16 o 0 0 3 4.10 4.14 0.37 o 4 0 3 172.61 177.49 4.45 o 5 0 3 39.91 38.60 0.68 o 6 0 3 209.78 202.54 3.09 o 7 0 3 1.05 0.96 0.17 o 8 0 3 32.17 31.52 0.70 o 9 0 3 4.36 4.27 0.37 o -12 1 3 40.66 43.53 2.39 o -11 1 3 15.66 17.71 0.56 o -10 1 3 1.99 2.05 0.28 o -9 1 3 25.32 25.51 0.43 o -8 1 3 13.95 12.46 0.21 o -7 1 3 150.68 146.17 1.01 o -6 1 3 233.81 242.13 1.53 o -5 1 3 2.47 2.49 0.08 o -4 1 3 146.53 147.62 0.87 o -3 1 3 74.19 76.46 0.47 o -2 1 3 84.85 81.77 0.41 o -1 1 3 602.15 614.48 2.86 o 0 1 3 59.80 57.61 0.34 o 1 1 3 24.13 23.87 0.24 o 2 1 3 182.87 213.97 1.89 o 3 1 3 72.13 75.61 0.89 o 4 1 3 119.95 124.54 1.27 o 5 1 3 16.87 16.80 0.45 o 6 1 3 130.71 131.42 1.26 o 7 1 3 43.40 42.56 0.50 o 8 1 3 7.74 8.27 0.26 o 9 1 3 14.78 13.83 0.39 o -11 2 3 22.59 23.15 0.63 o -10 2 3 19.22 19.43 0.53 o -9 2 3 37.25 37.73 0.59 o -8 2 3 5.01 6.26 0.20 o -7 2 3 59.91 57.81 0.45 o -6 2 3 1.77 1.17 0.15 o -5 2 3 149.98 148.16 1.03 o -4 2 3 317.77 336.87 1.88 o -3 2 3 144.17 135.18 0.81 o -2 2 3 303.09 322.15 1.73 o -1 2 3 63.68 68.95 0.44 o 0 2 3 353.99 392.06 2.27 o 1 2 3 421.86 460.18 3.25 o 2 2 3 104.61 101.26 1.10 o 3 2 3 77.76 86.04 1.08 o 4 2 3 32.88 36.38 0.55 o 5 2 3 190.75 187.80 1.98 o 6 2 3 51.22 50.07 0.60 o 7 2 3 101.59 98.59 1.00 o 8 2 3 1.38 1.59 0.19 o 9 2 3 16.03 16.96 0.41 o -11 3 3 2.03 1.87 0.43 o -10 3 3 8.94 8.39 0.42 o -9 3 3 19.84 19.02 0.45 o -8 3 3 14.49 14.95 0.29 o -7 3 3 88.05 86.07 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