#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/65/2016574.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_2016574_Fobs loop_ _publ_author_name 'Yamada, Shinji' 'Ohta, Emiko' _publ_section_title ; (1-Pyridinio)perfluorophenacylide: a new stable pyridinium ylide in the enol form ; _journal_coeditor_code SQ3132 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o230 _journal_page_last o232 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.453 _cell_angle_gamma 90.000 _cell_length_a 11.5658 _cell_length_b 8.0116 _cell_length_c 12.2308 _exptl_crystal_F_000 288.00 _reflns_d_resolution_high 0.8301 _[local]_cod_data_source_file sq3132Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C6F5COCH2Py2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 146.64 _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' '-x, -y, -z' 'x-1/2, -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 47.69 37.21 0.42 o 4 0 0 3381.71 3357.11 65.45 o 6 0 0 1270.71 1331.24 25.14 o 8 0 0 16.94 20.39 1.30 o 10 0 0 152.28 140.41 3.74 o 12 0 0 0.09 0.57 0.30 o 1 1 0 1278.15 1338.79 12.56 o 2 1 0 384.60 412.32 3.38 o 3 1 0 3445.07 3514.20 56.99 o 4 1 0 102.42 105.41 1.86 o 5 1 0 969.67 1056.23 18.68 o 6 1 0 136.84 157.08 3.82 o 7 1 0 56.85 56.50 0.76 o 8 1 0 90.82 100.24 1.47 o 9 1 0 16.16 14.74 0.50 o 10 1 0 27.13 25.94 0.72 o 11 1 0 4.66 5.10 0.40 o 12 1 0 20.24 18.32 0.55 o 13 1 0 8.82 11.53 0.55 o 0 2 0 2.26 3.38 0.20 o 1 2 0 21503.93 21680.45 930.32 o 2 2 0 14375.76 14842.28 309.02 o 3 2 0 9557.57 9799.01 203.42 o 4 2 0 138.82 141.24 3.60 o 5 2 0 742.26 744.06 22.49 o 6 2 0 29.78 29.08 0.70 o 7 2 0 207.39 199.24 6.14 o 8 2 0 0.50 0.30 0.20 o 9 2 0 10.80 10.75 0.46 o 10 2 0 3.05 2.66 0.38 o 11 2 0 1.94 2.08 0.35 o 12 2 0 7.40 6.36 0.43 o 13 2 0 2.96 4.86 0.32 o 1 3 0 875.87 830.88 8.30 o 2 3 0 295.14 308.68 2.32 o 3 3 0 148.73 146.85 3.32 o 4 3 0 877.20 993.66 19.04 o 5 3 0 589.55 586.29 15.61 o 6 3 0 284.68 306.10 10.78 o 7 3 0 0.74 0.91 0.16 o 8 3 0 0.29 0.34 0.15 o 9 3 0 3.02 3.40 0.37 o 10 3 0 1.32 0.66 0.22 o 11 3 0 1.09 1.72 0.61 o 12 3 0 5.60 7.72 0.55 o 13 3 0 0.98 0.72 0.32 o 0 4 0 4378.78 4799.70 124.33 o 1 4 0 495.38 503.76 5.02 o 2 4 0 0.23 0.38 0.08 o 3 4 0 237.31 240.28 4.45 o 4 4 0 166.69 171.37 2.78 o 5 4 0 1554.41 1601.12 33.78 o 6 4 0 437.90 422.87 7.66 o 7 4 0 490.66 491.53 8.00 o 8 4 0 21.40 20.91 0.69 o 9 4 0 1.93 2.47 1.10 o 10 4 0 9.34 9.48 0.78 o 11 4 0 5.72 6.95 0.38 o 12 4 0 0.15 0.18 0.22 o 1 5 0 11.32 10.15 0.23 o 2 5 0 371.30 367.04 4.10 o 3 5 0 20.85 27.12 0.63 o 4 5 0 10.03 9.54 0.54 o 5 5 0 5.34 6.35 0.36 o 6 5 0 298.55 294.89 5.10 o 7 5 0 128.30 131.10 3.65 o 8 5 0 240.63 235.22 5.89 o 9 5 0 50.84 47.61 1.47 o 10 5 0 0.04 0.03 0.23 o 11 5 0 0.95 0.39 0.24 o 0 6 0 0.06 0.37 0.21 o 1 6 0 369.15 366.11 4.89 o 2 6 0 103.11 99.26 1.55 o 3 6 0 22.76 18.49 0.57 o 4 6 0 154.99 155.28 4.44 o 5 6 0 163.65 169.47 2.99 o 6 6 0 216.32 208.68 3.77 o 7 6 0 144.87 141.70 3.10 o 8 6 0 12.11 11.61 0.56 o 9 6 0 35.43 37.38 1.75 o 10 6 0 6.35 4.42 0.58 o 1 7 0 71.21 67.42 1.16 o 2 7 0 0.02 0.50 0.22 o 3 7 0 0.28 0.12 0.19 o 4 7 0 8.39 7.29 0.44 o 5 7 0 44.98 50.05 1.13 o 6 7 0 0.41 0.75 0.31 o 7 7 0 15.70 17.91 0.84 o 8 7 0 7.47 8.13 0.67 o 9 7 0 43.12 42.72 1.76 o 0 8 0 1.11 0.99 0.28 o 1 8 0 7.99 8.65 0.42 o 2 8 0 34.00 39.02 0.78 o 3 8 0 35.02 33.03 0.70 o 4 8 0 2.68 2.48 0.38 o 5 8 0 5.54 7.08 0.46 o 6 8 0 0.09 0.13 0.34 o 7 8 0 5.05 5.10 0.38 o 1 9 0 4.03 5.50 0.41 o 2 9 0 0.04 -0.01 0.09 o 3 9 0 4.25 4.67 0.31 o 4 9 0 0.03 0.16 0.18 o 5 9 0 7.07 8.31 0.42 o -12 0 1 236.03 273.68 10.75 o -10 0 1 7.34 7.25 0.55 o -8 0 1 56.67 54.43 2.00 o -6 0 1 1675.09 1674.56 63.55 o -4 0 1 229.73 214.76 6.07 o -2 0 1 10854.92 10059.83 277.38 o 0 0 1 4602.38 3629.49 285.81 o 2 0 1 478.21 432.57 7.72 o 4 0 1 629.40 605.45 6.84 o 6 0 1 821.72 1002.34 17.48 o 8 0 1 683.48 711.61 21.44 o 10 0 1 68.57 61.33 2.14 o 12 0 1 0.02 0.07 0.28 o -13 1 1 90.77 100.89 2.66 o -12 1 1 108.56 104.19 2.36 o -11 1 1 29.15 28.82 0.98 o -10 1 1 1.34 0.96 0.27 o -9 1 1 531.09 500.03 14.82 o -8 1 1 155.67 155.05 4.27 o -7 1 1 10.35 8.44 0.22 o -6 1 1 752.23 793.32 20.75 o -5 1 1 306.56 302.85 11.97 o -4 1 1 13.28 9.94 0.44 o -3 1 1 2373.82 2474.70 38.68 o -2 1 1 546.07 525.23 15.77 o -1 1 1 513.95 524.09 7.55 o 0 1 1 872.66 860.24 9.92 o 1 1 1 122.68 149.80 0.95 o 2 1 1 4163.71 4214.66 94.50 o 3 1 1 2484.50 2634.64 59.13 o 4 1 1 1031.11 1098.94 30.36 o 5 1 1 270.46 281.53 4.06 o 6 1 1 28.52 25.17 0.37 o 7 1 1 28.42 36.27 0.51 o 8 1 1 353.22 375.87 6.34 o 9 1 1 284.04 281.34 5.35 o 10 1 1 12.25 12.22 0.65 o 11 1 1 13.42 11.97 0.56 o 12 1 1 39.05 41.14 0.99 o 13 1 1 0.26 0.14 0.19 o -13 2 1 1.14 0.61 0.28 o -12 2 1 7.69 7.10 0.42 o -11 2 1 61.26 60.68 1.87 o -10 2 1 104.72 106.20 2.10 o -9 2 1 424.24 406.31 11.86 o -8 2 1 383.87 362.37 5.46 o -7 2 1 62.90 66.80 2.48 o -6 2 1 18.68 19.87 0.25 o -5 2 1 16.61 14.32 0.20 o -4 2 1 82.99 67.37 1.55 o -3 2 1 12434.78 12938.03 283.86 o -2 2 1 4633.88 4810.97 70.65 o -1 2 1 5454.85 5678.75 89.63 o 0 2 1 0.11 0.16 0.06 o 1 2 1 1611.96 1586.18 17.28 o 2 2 1 6483.25 6708.74 112.18 o 3 2 1 1277.53 1335.02 27.07 o 4 2 1 1020.98 1149.36 16.91 o 5 2 1 397.16 465.75 4.29 o 6 2 1 50.96 48.71 0.80 o 7 2 1 842.88 926.15 12.81 o 8 2 1 30.71 28.57 0.67 o 9 2 1 39.54 40.69 1.03 o 10 2 1 21.27 22.75 0.68 o 11 2 1 56.22 50.64 1.09 o 12 2 1 4.91 4.78 0.32 o 13 2 1 11.80 12.28 0.69 o -13 3 1 0.55 0.22 0.35 o -12 3 1 1.17 1.32 0.32 o -11 3 1 98.25 95.83 2.51 o -10 3 1 145.27 137.11 2.94 o -9 3 1 286.55 280.43 5.31 o -8 3 1 0.03 0.13 0.16 o -7 3 1 26.59 25.47 1.00 o -6 3 1 1138.36 1237.67 43.08 o -5 3 1 441.78 448.86 7.41 o -4 3 1 226.55 232.13 1.94 o -3 3 1 333.17 332.52 5.44 o -2 3 1 1935.11 1990.93 23.24 o -1 3 1 393.83 365.76 2.93 o 0 3 1 53.64 58.59 0.59 o 1 3 1 30.99 30.84 0.78 o 2 3 1 87.98 96.13 0.67 o 3 3 1 68.31 66.08 0.52 o 4 3 1 1078.82 1244.68 24.91 o 5 3 1 690.42 725.63 11.39 o 6 3 1 486.61 519.99 5.82 o 7 3 1 11.95 14.32 0.35 o 8 3 1 0.07 0.21 0.28 o 9 3 1 51.90 52.64 0.99 o 10 3 1 36.67 39.70 0.95 o 11 3 1 102.02 105.96 2.23 o 12 3 1 54.54 58.33 1.87 o 13 3 1 0.01 0.24 0.25 o -12 4 1 1.76 1.66 0.24 o -11 4 1 4.28 4.64 0.35 o -10 4 1 7.72 7.07 0.73 o -9 4 1 142.41 133.97 2.75 o -8 4 1 276.79 277.51 4.75 o -7 4 1 23.52 23.25 0.56 o -6 4 1 374.34 366.32 6.01 o -5 4 1 1558.74 1684.48 70.85 o -4 4 1 1063.44 1083.86 14.40 o -3 4 1 36.29 35.77 0.42 o -2 4 1 1857.95 1944.98 26.31 o -1 4 1 2163.68 2261.44 31.92 o 0 4 1 1103.65 1243.01 15.30 o 1 4 1 62.58 70.62 0.68 o 2 4 1 16.61 11.79 0.30 o 3 4 1 321.07 343.29 10.68 o 4 4 1 277.90 284.29 3.18 o 5 4 1 612.85 643.98 11.98 o 6 4 1 0.70 1.37 0.36 o 7 4 1 2.13 1.59 0.45 o 8 4 1 2.80 3.16 0.24 o 9 4 1 30.04 31.05 0.70 o 10 4 1 12.26 10.61 0.41 o 11 4 1 10.18 10.16 0.61 o 12 4 1 10.33 9.58 0.56 o -11 5 1 3.22 4.43 0.41 o -10 5 1 13.28 15.34 0.62 o -9 5 1 49.79 49.03 1.37 o -8 5 1 859.98 846.52 42.42 o -7 5 1 17.34 15.13 0.66 o -6 5 1 5.34 5.67 0.39 o -5 5 1 180.26 171.93 2.61 o -4 5 1 196.53 202.31 3.08 o -3 5 1 34.43 34.68 1.25 o -2 5 1 142.59 126.21 2.21 o -1 5 1 60.15 54.27 1.42 o 0 5 1 142.60 138.41 2.32 o 1 5 1 740.10 769.85 10.79 o 2 5 1 109.32 119.66 2.50 o 3 5 1 53.17 53.33 1.87 o 4 5 1 8.93 8.13 0.29 o 5 5 1 65.44 62.81 1.31 o 6 5 1 111.80 111.93 2.07 o 7 5 1 165.86 158.93 3.79 o 8 5 1 5.25 4.35 0.34 o 9 5 1 5.72 6.04 0.32 o 10 5 1 0.38 -0.03 0.25 o 11 5 1 0.83 0.94 0.88 o -10 6 1 0.87 0.28 0.36 o -9 6 1 2.10 1.30 0.47 o -8 6 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2 2 1119.08 1141.69 11.30 o 2 2 2 1537.13 1599.97 35.81 o 3 2 2 1492.55 1602.02 34.76 o 4 2 2 30.59 30.58 0.99 o 5 2 2 76.83 101.96 0.99 o 6 2 2 62.23 66.37 0.68 o 7 2 2 194.77 187.14 2.32 o 8 2 2 93.62 98.71 1.87 o 9 2 2 20.68 20.59 0.88 o 10 2 2 88.18 81.73 1.64 o 11 2 2 70.05 69.83 1.43 o 12 2 2 0.83 0.74 0.29 o 13 2 2 0.07 -0.01 0.23 o -13 3 2 1.31 0.89 0.41 o -12 3 2 1.77 2.92 0.44 o -11 3 2 171.77 171.93 3.75 o -10 3 2 386.00 388.73 7.72 o -9 3 2 89.26 90.89 3.36 o -8 3 2 663.02 637.81 17.52 o -7 3 2 112.43 104.49 2.45 o -6 3 2 430.46 422.27 6.03 o -5 3 2 17.11 15.33 0.22 o -4 3 2 9.94 10.01 0.17 o -3 3 2 712.98 782.11 14.92 o -2 3 2 352.70 376.45 2.89 o -1 3 2 1935.07 1982.92 23.15 o 0 3 2 149.78 148.83 1.07 o 1 3 2 96.70 113.29 1.16 o 2 3 2 296.83 338.75 5.40 o 3 3 2 314.65 349.64 6.57 o 4 3 2 2029.47 2309.21 34.84 o 5 3 2 598.84 658.80 7.32 o 6 3 2 21.12 21.89 0.52 o 7 3 2 27.54 23.99 0.47 o 8 3 2 20.73 24.89 0.90 o 9 3 2 66.72 62.30 1.41 o 10 3 2 2.94 2.16 0.44 o 11 3 2 21.79 21.84 0.85 o 12 3 2 5.35 5.17 0.37 o -12 4 2 1.17 0.46 0.33 o -11 4 2 0.76 0.42 0.22 o -10 4 2 12.09 12.19 0.64 o -9 4 2 6.29 6.81 0.39 o -8 4 2 713.45 679.94 12.01 o -7 4 2 889.75 848.97 26.72 o -6 4 2 481.39 475.31 12.90 o -5 4 2 157.80 153.23 4.76 o -4 4 2 346.41 355.12 6.21 o -3 4 2 40.59 50.92 0.54 o -2 4 2 298.78 309.79 2.82 o -1 4 2 365.36 358.38 3.28 o 0 4 2 148.69 166.36 4.26 o 1 4 2 650.82 698.06 11.54 o 2 4 2 11.05 8.52 0.20 o 3 4 2 132.88 139.18 4.14 o 4 4 2 60.79 76.99 3.90 o 5 4 2 52.06 50.36 0.75 o 6 4 2 145.42 165.44 2.44 o 7 4 2 15.83 15.03 0.45 o 8 4 2 18.83 14.76 0.48 o 9 4 2 3.77 2.13 0.86 o 10 4 2 1.83 0.60 0.27 o 11 4 2 0.51 0.62 0.25 o 12 4 2 41.70 49.10 2.74 o -11 5 2 1.34 0.36 0.51 o -10 5 2 0.78 0.68 0.56 o -9 5 2 29.39 35.40 1.04 o -8 5 2 21.68 22.50 5.15 o -7 5 2 49.25 43.12 2.04 o -6 5 2 59.82 56.38 1.15 o -5 5 2 70.60 67.85 1.29 o -4 5 2 21.37 23.00 1.03 o -3 5 2 119.48 116.84 4.70 o -2 5 2 732.93 764.70 9.82 o -1 5 2 105.26 101.95 0.94 o 0 5 2 252.41 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