#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/45/2214568.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_2214568_Fobs loop_ _publ_author_name 'Legros, Jean-Pierre' 'De Caro, Dominique' 'Casellas, H\'el\`ene' _publ_section_title ; 4-Amino-2,2,6,6-tetramethylpiperidin-1-oxyl radical (ATEMPO) ; _journal_coeditor_code CF2110 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3414 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.608 _cell_angle_gamma 90.000 _cell_length_a 5.7213 _cell_length_b 12.9195 _cell_length_c 13.9553 _exptl_crystal_F_000 380.00 _reflns_d_resolution_high 0.8072 _[local]_cod_data_source_file cf2110Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bhc89 in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 56.00 _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+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 762.08 741.03 6.59 o 4 0 0 82.06 76.52 3.82 o 6 0 0 0.94 1.91 1.83 o 2 1 0 7.94 6.12 1.28 o 3 1 0 7.77 10.07 1.06 o 4 1 0 24.26 24.00 1.30 o 5 1 0 18.72 17.35 1.15 o 6 1 0 23.23 24.16 1.01 o 2 2 0 511.80 479.73 4.02 o 3 2 0 11.63 11.13 1.06 o 4 2 0 92.85 82.65 1.71 o 5 2 0 16.52 18.86 1.05 o 6 2 0 3.60 4.15 0.87 o 2 3 0 74.79 68.51 1.36 o 3 3 0 39.25 40.16 1.28 o 4 3 0 21.08 17.26 1.19 o 5 3 0 6.16 6.40 1.00 o 6 3 0 5.92 5.90 0.98 o 0 4 0 76.64 65.09 2.53 o 1 4 0 681.26 640.32 3.85 o 2 4 0 2111.54 2260.34 8.11 o 3 4 0 144.25 135.02 1.34 o 4 4 0 186.73 185.63 3.17 o 5 4 0 124.62 127.00 2.98 o 6 4 0 93.36 97.75 3.70 o 1 5 0 1236.54 1221.27 22.26 o 2 5 0 305.45 277.02 2.17 o 3 5 0 50.41 61.07 1.88 o 4 5 0 7.80 12.03 1.40 o 5 5 0 128.49 130.07 1.29 o 6 5 0 4.62 5.81 1.08 o 0 6 0 123.92 99.64 4.91 o 1 6 0 309.68 332.11 2.85 o 2 6 0 1332.70 1383.61 10.69 o 3 6 0 481.35 504.40 17.07 o 4 6 0 37.72 38.26 1.22 o 5 6 0 2.31 2.65 0.99 o 6 6 0 11.72 10.23 1.14 o 1 7 0 174.13 181.84 5.00 o 2 7 0 7.57 7.58 1.47 o 3 7 0 210.97 233.94 2.20 o 4 7 0 27.42 25.18 1.42 o 5 7 0 27.81 25.42 1.29 o 6 7 0 13.94 14.70 0.99 o 0 8 0 376.50 353.45 15.62 o 1 8 0 182.59 190.98 4.96 o 2 8 0 14.11 11.32 1.48 o 3 8 0 0.93 -1.12 1.60 o 4 8 0 0.37 0.05 1.33 o 5 8 0 13.51 17.46 1.44 o 6 8 0 48.46 48.22 3.46 o 1 9 0 60.18 67.10 1.85 o 2 9 0 23.49 22.70 2.01 o 3 9 0 45.20 28.44 1.89 o 4 9 0 78.72 90.89 1.56 o 5 9 0 33.45 31.79 1.50 o 0 10 0 496.32 488.40 17.37 o 1 10 0 125.89 122.63 3.04 o 2 10 0 62.25 71.20 1.73 o 3 10 0 34.43 37.42 1.47 o 4 10 0 6.57 8.55 1.48 o 5 10 0 17.04 15.26 3.60 o 1 11 0 144.35 146.31 3.27 o 2 11 0 3.40 2.60 1.21 o 3 11 0 26.90 26.60 2.66 o 4 11 0 8.73 7.57 4.06 o 5 11 0 40.95 38.32 4.00 o 0 12 0 9.10 8.16 1.41 o 1 12 0 0.40 0.94 1.36 o 2 12 0 4.18 4.06 1.28 o 3 12 0 3.17 1.96 1.05 o 4 12 0 0.90 0.80 1.33 o 1 13 0 150.99 155.42 4.03 o 2 13 0 74.29 75.69 3.15 o 3 13 0 7.98 7.34 2.11 o 4 13 0 28.84 29.82 1.28 o 0 14 0 78.95 81.82 7.91 o 1 14 0 0.08 1.34 1.39 o 2 14 0 5.83 4.21 1.69 o 3 14 0 0.20 0.74 1.56 o 1 15 0 35.39 33.43 1.78 o 2 15 0 27.34 21.29 1.45 o -7 0 1 111.67 100.88 6.78 o -5 0 1 145.90 155.04 4.74 o -3 0 1 1517.39 1508.73 20.15 o 3 0 1 49.95 52.07 1.91 o 5 0 1 17.18 15.42 1.30 o -7 1 1 0.27 1.19 1.26 o -6 1 1 23.48 22.99 1.57 o -5 1 1 0.31 0.65 0.89 o -4 1 1 4.56 5.76 1.09 o -3 1 1 9.12 8.61 1.05 o -2 1 1 169.57 143.89 1.67 o -1 1 1 64.10 50.33 2.15 o 0 1 1 193.11 155.57 3.68 o 1 1 1 696.18 696.61 16.42 o 2 1 1 107.26 94.05 1.52 o 3 1 1 28.81 28.77 1.08 o 4 1 1 48.06 48.65 1.26 o 5 1 1 178.77 180.05 3.16 o 6 1 1 95.74 97.62 4.82 o -6 2 1 9.62 9.78 0.82 o -5 2 1 75.93 76.28 1.72 o -4 2 1 1.40 1.86 1.08 o -3 2 1 6.90 7.10 1.01 o -2 2 1 407.01 353.66 4.03 o -1 2 1 237.08 235.03 11.39 o 1 2 1 26.08 36.38 2.93 o 2 2 1 2.31 1.55 1.07 o 3 2 1 85.31 83.85 2.22 o 4 2 1 52.93 59.79 1.21 o 5 2 1 48.15 46.04 1.07 o 6 2 1 55.49 58.04 1.89 o -6 3 1 27.58 27.50 1.87 o -5 3 1 33.06 33.54 1.01 o -4 3 1 18.53 18.88 1.11 o -3 3 1 37.59 37.35 1.26 o -2 3 1 98.07 84.01 1.34 o -1 3 1 270.71 243.80 12.24 o 0 3 1 164.92 140.54 3.42 o 1 3 1 70.26 63.68 2.23 o 2 3 1 469.35 463.68 8.18 o 3 3 1 202.42 180.69 2.24 o 4 3 1 3.76 2.05 1.25 o 5 3 1 95.30 97.39 2.20 o 6 3 1 61.23 61.57 1.72 o -6 4 1 0.40 0.32 1.11 o -5 4 1 45.39 43.31 1.36 o -4 4 1 325.64 322.38 4.72 o -3 4 1 83.55 91.97 1.29 o -2 4 1 261.00 258.70 6.81 o -1 4 1 1934.79 1871.04 67.90 o 1 4 1 344.21 331.19 7.28 o 2 4 1 685.65 669.83 21.92 o 3 4 1 256.67 245.97 3.34 o 4 4 1 157.78 153.84 3.67 o 5 4 1 0.26 0.79 0.94 o 6 4 1 2.86 3.54 1.49 o -6 5 1 3.83 4.04 0.92 o -5 5 1 4.62 5.26 0.98 o -4 5 1 65.35 51.94 1.26 o -3 5 1 23.43 20.32 1.55 o -2 5 1 11.88 10.86 1.14 o -1 5 1 24.21 18.27 1.51 o 0 5 1 27.41 21.02 1.52 o 1 5 1 405.89 404.34 3.08 o 2 5 1 3.25 8.17 1.99 o 3 5 1 153.80 157.87 3.34 o 4 5 1 315.45 336.73 7.11 o 5 5 1 1.80 2.44 0.87 o 6 5 1 0.04 -1.05 1.05 o -6 6 1 4.37 2.51 0.96 o -5 6 1 90.51 90.68 2.23 o -4 6 1 1.05 0.25 1.21 o -3 6 1 16.23 17.98 1.39 o -2 6 1 1570.06 1609.92 23.40 o -1 6 1 122.12 106.14 2.95 o 0 6 1 123.65 111.01 1.49 o 1 6 1 38.78 42.33 1.64 o 2 6 1 63.81 73.28 1.63 o 3 6 1 149.99 149.69 2.52 o 4 6 1 141.15 150.32 1.57 o 5 6 1 6.84 7.69 0.90 o 6 6 1 2.40 1.14 1.03 o -6 7 1 1.31 0.62 1.13 o -5 7 1 10.62 10.90 1.00 o -4 7 1 23.03 20.50 1.12 o -3 7 1 0.35 1.41 1.69 o -2 7 1 0.73 0.60 1.44 o -1 7 1 38.92 30.67 1.25 o 0 7 1 51.28 57.01 1.33 o 1 7 1 39.97 43.98 1.37 o 2 7 1 188.54 195.68 2.46 o 3 7 1 77.59 87.74 4.18 o 4 7 1 3.46 3.67 1.07 o 5 7 1 16.48 15.36 1.11 o 6 7 1 13.76 12.61 1.54 o -6 8 1 2.07 0.25 1.15 o -5 8 1 10.85 13.12 1.03 o -4 8 1 0.78 -0.85 1.35 o -3 8 1 96.97 110.95 1.86 o -2 8 1 98.20 91.80 1.69 o -1 8 1 156.72 163.20 3.90 o 0 8 1 0.40 0.35 1.09 o 1 8 1 64.80 60.04 1.50 o 2 8 1 164.43 159.26 3.72 o 3 8 1 90.60 93.16 1.83 o 4 8 1 10.29 9.02 1.19 o 5 8 1 3.90 3.12 1.11 o 6 8 1 0.56 4.13 1.51 o -5 9 1 3.15 2.64 1.39 o -4 9 1 0.55 1.24 1.09 o -3 9 1 100.81 108.29 2.04 o -2 9 1 22.32 21.89 1.72 o -1 9 1 92.18 95.80 2.43 o 0 9 1 298.07 291.71 9.46 o 1 9 1 14.99 17.00 1.67 o 2 9 1 0.33 0.61 1.59 o 3 9 1 0.01 1.44 1.24 o 4 9 1 0.80 -0.17 1.12 o 5 9 1 20.94 21.61 1.96 o -5 10 1 10.19 9.48 1.18 o -4 10 1 0.19 0.27 1.05 o -3 10 1 7.92 8.40 1.36 o -2 10 1 22.66 25.74 2.51 o -1 10 1 41.13 41.41 1.63 o 0 10 1 239.51 235.13 6.54 o 1 10 1 22.74 24.20 1.48 o 2 10 1 149.14 131.60 1.90 o 3 10 1 37.29 30.67 1.44 o 4 10 1 5.88 5.57 1.07 o 5 10 1 1.69 1.54 1.14 o -5 11 1 24.51 22.92 1.35 o -4 11 1 8.49 9.33 1.62 o -3 11 1 8.07 7.06 2.87 o -2 11 1 17.65 21.25 2.57 o -1 11 1 0.16 0.00 1.23 o 0 11 1 103.90 104.60 2.95 o 1 11 1 167.05 163.81 5.86 o 2 11 1 19.61 17.65 1.43 o 3 11 1 87.27 80.21 1.55 o 4 11 1 45.76 54.64 2.84 o -4 12 1 0.35 0.56 2.12 o -3 12 1 3.87 4.12 1.04 o -2 12 1 12.96 14.12 3.50 o -1 12 1 103.31 106.20 3.25 o 0 12 1 10.08 9.79 1.20 o 1 12 1 249.91 258.34 14.71 o 2 12 1 17.54 17.86 1.18 o 3 12 1 0.01 -0.49 1.57 o 4 12 1 0.87 3.15 1.45 o -4 13 1 0.51 4.17 2.14 o -3 13 1 1.99 0.65 1.35 o -2 13 1 0.00 0.05 1.19 o -1 13 1 20.11 20.62 1.08 o 0 13 1 10.13 9.68 0.93 o 1 13 1 37.10 39.19 1.69 o 2 13 1 1.04 1.27 1.14 o 3 13 1 6.07 6.95 1.41 o 4 13 1 2.27 8.31 1.54 o -3 14 1 1.97 1.95 1.13 o -2 14 1 26.88 31.10 1.80 o -1 14 1 0.55 2.68 1.70 o 0 14 1 80.55 88.10 4.19 o 1 14 1 13.05 14.68 1.45 o 2 14 1 1.21 1.85 1.35 o 3 14 1 0.21 1.16 1.27 o -2 15 1 46.43 37.86 4.09 o -1 15 1 5.75 7.59 1.34 o 0 15 1 0.22 -0.02 1.12 o 1 15 1 0.40 1.16 1.60 o 2 15 1 42.74 40.25 1.82 o -6 0 2 62.26 61.47 1.92 o -4 0 2 112.87 109.07 3.30 o -2 0 2 53.42 59.00 1.79 o 2 0 2 484.21 479.06 7.78 o 4 0 2 4.12 5.80 1.61 o 6 0 2 86.44 87.74 7.35 o -7 1 2 81.52 85.33 4.24 o -6 1 2 35.47 35.05 1.00 o -5 1 2 6.98 8.25 1.13 o -4 1 2 4.40 3.87 1.01 o -3 1 2 0.61 0.95 0.95 o -2 1 2 101.96 88.63 1.39 o -1 1 2 463.51 432.24 10.64 o 0 1 2 54.05 66.65 4.28 o 2 1 2 36.48 32.74 1.17 o 3 1 2 2.62 4.19 1.07 o 4 1 2 15.38 19.46 1.18 o 5 1 2 63.04 57.23 1.30 o 6 1 2 132.27 136.63 5.97 o -6 2 2 82.86 84.14 1.77 o -5 2 2 80.35 84.31 2.53 o -4 2 2 69.81 65.97 1.30 o -3 2 2 35.02 37.53 1.02 o -2 2 2 55.58 51.14 1.26 o 0 2 2 270.62 231.33 2.60 o 1 2 2 328.67 331.32 8.34 o 2 2 2 0.27 2.78 1.16 o 3 2 2 287.39 288.60 1.80 o 4 2 2 0.25 0.51 1.04 o 5 2 2 107.11 102.28 1.40 o 6 2 2 1.88 1.36 1.03 o -6 3 2 65.11 72.36 2.40 o -5 3 2 29.16 27.59 0.93 o -4 3 2 21.50 20.59 1.20 o -3 3 2 0.47 2.56 0.88 o -2 3 2 4.43 6.21 1.27 o -1 3 2 575.24 608.66 22.65 o 0 3 2 645.87 626.88 5.09 o 2 3 2 730.28 761.06 14.74 o 3 3 2 11.31 12.31 0.99 o 4 3 2 154.06 156.31 1.54 o 5 3 2 89.60 88.06 2.30 o 6 3 2 2.36 3.63 0.93 o -6 4 2 57.92 59.78 1.92 o -5 4 2 16.69 17.04 1.02 o -4 4 2 4.34 3.29 1.24 o -3 4 2 283.96 257.28 4.00 o -1 4 2 280.37 258.63 8.43 o 0 4 2 35.65 41.81 1.58 o 1 4 2 324.42 317.90 7.73 o 2 4 2 567.36 575.95 6.67 o 3 4 2 14.96 10.80 1.21 o 4 4 2 2.51 2.47 1.25 o 5 4 2 15.29 14.43 0.98 o 6 4 2 25.93 25.61 1.11 o -6 5 2 3.14 3.50 1.08 o -5 5 2 284.99 285.68 8.22 o -4 5 2 60.55 58.72 1.93 o -3 5 2 4.39 1.73 1.18 o -2 5 2 455.14 492.68 16.08 o -1 5 2 81.02 93.26 1.99 o 0 5 2 4.36 2.58 1.21 o 1 5 2 493.48 489.37 14.93 o 2 5 2 672.43 693.03 24.65 o 3 5 2 18.77 14.95 1.23 o 4 5 2 221.29 221.95 2.61 o 5 5 2 13.23 10.68 0.94 o 6 5 2 2.33 1.39 1.10 o -6 6 2 5.44 4.14 1.18 o -5 6 2 134.23 136.52 3.96 o -4 6 2 107.75 99.07 2.22 o -3 6 2 261.44 276.43 7.58 o -2 6 2 468.56 485.69 10.82 o -1 6 2 2093.12 2252.26 50.85 o 0 6 2 87.76 77.22 1.99 o 1 6 2 79.36 81.66 1.72 o 2 6 2 303.36 298.24 7.61 o 3 6 2 86.84 92.07 1.60 o 4 6 2 71.82 74.27 1.72 o 5 6 2 5.88 6.17 0.97 o 6 6 2 3.19 2.29 1.02 o -6 7 2 10.19 10.40 1.22 o -5 7 2 88.41 87.62 2.11 o -4 7 2 26.28 23.51 1.26 o -3 7 2 86.41 90.54 1.77 o -2 7 2 0.06 1.93 2.03 o -1 7 2 1350.63 1492.04 51.83 o 0 7 2 3.46 2.88 1.18 o 1 7 2 0.03 0.94 1.05 o 2 7 2 106.25 101.18 1.73 o 3 7 2 848.63 896.92 20.93 o 4 7 2 152.23 156.77 2.04 o 5 7 2 13.05 13.10 1.02 o 6 7 2 15.60 14.02 0.99 o -6 8 2 9.11 10.80 1.00 o -5 8 2 32.63 37.77 1.25 o -4 8 2 97.40 81.59 3.59 o -3 8 2 80.64 79.94 2.05 o -2 8 2 242.38 233.65 4.29 o -1 8 2 111.65 104.59 2.92 o 0 8 2 75.84 84.45 1.56 o 1 8 2 75.06 74.33 1.93 o 2 8 2 1.53 -0.04 1.63 o 3 8 2 124.79 110.52 2.17 o 4 8 2 0.02 0.89 1.12 o 5 8 2 2.03 1.83 1.02 o -5 9 2 2.37 2.09 1.39 o -4 9 2 78.61 70.68 1.81 o -3 9 2 16.27 21.56 1.35 o -2 9 2 0.48 1.01 1.59 o -1 9 2 132.36 133.65 3.61 o 0 9 2 757.00 768.44 17.51 o 1 9 2 4.57 4.54 1.26 o 2 9 2 54.41 49.94 1.55 o 3 9 2 15.76 21.76 2.53 o 4 9 2 143.20 156.51 1.76 o 5 9 2 3.23 3.05 1.68 o -5 10 2 2.38 3.63 1.32 o -4 10 2 22.27 29.48 1.95 o -3 10 2 2.28 6.57 1.19 o -2 10 2 1.53 3.88 1.85 o -1 10 2 108.71 92.98 2.54 o 0 10 2 439.07 441.03 8.06 o 1 10 2 252.69 260.69 5.60 o 2 10 2 223.53 218.16 3.62 o 3 10 2 10.64 8.69 2.86 o 4 10 2 0.07 0.18 1.53 o 5 10 2 14.43 9.19 1.57 o -5 11 2 12.25 8.12 1.36 o -4 11 2 2.88 4.67 1.22 o -3 11 2 106.29 88.17 2.70 o -2 11 2 50.89 52.79 1.54 o -1 11 2 48.99 48.13 2.39 o 0 11 2 308.23 312.29 9.77 o 1 11 2 467.20 471.94 11.15 o 2 11 2 4.07 2.88 1.18 o 3 11 2 13.87 13.60 1.14 o 4 11 2 3.27 1.09 1.68 o -4 12 2 0.50 0.44 1.31 o -3 12 2 12.26 12.56 1.30 o -2 12 2 40.80 27.71 1.21 o -1 12 2 1.87 2.41 0.99 o 0 12 2 14.25 13.17 1.08 o 1 12 2 0.34 0.63 1.09 o 2 12 2 122.91 106.85 4.75 o 3 12 2 4.04 2.88 1.42 o 4 12 2 1.34 0.30 1.68 o -4 13 2 0.01 -0.72 1.11 o -3 13 2 0.68 2.64 2.22 o -2 13 2 1.83 -0.43 1.62 o -1 13 2 1.75 3.36 0.95 o 0 13 2 75.49 73.50 2.82 o 1 13 2 204.50 212.78 7.08 o 2 13 2 48.26 52.44 1.45 o 3 13 2 0.05 0.21 1.63 o -3 14 2 28.98 26.70 1.27 o -2 14 2 2.29 4.56 1.35 o -1 14 2 9.05 10.93 1.29 o 0 14 2 48.09 51.24 2.82 o 1 14 2 6.08 9.05 1.45 o 2 14 2 10.08 11.77 1.39 o 3 14 2 4.62 2.34 1.31 o -2 15 2 36.92 39.21 1.53 o -1 15 2 2.21 1.90 1.59 o 0 15 2 2.87 4.14 1.14 o 1 15 2 0.41 0.84 1.30 o 2 15 2 41.24 38.03 5.05 o -7 0 3 188.82 188.77 19.21 o -5 0 3 86.72 86.52 4.38 o -3 0 3 4.75 1.28 1.31 o 1 0 3 454.70 458.85 6.08 o 3 0 3 328.36 314.91 10.27 o 5 0 3 92.44 86.34 3.93 o -7 1 3 4.82 4.83 0.97 o -6 1 3 85.73 79.73 2.15 o -5 1 3 2.61 3.59 1.02 o -4 1 3 4.82 6.38 1.27 o -3 1 3 95.85 83.24 1.14 o -2 1 3 210.95 208.39 2.92 o -1 1 3 278.21 271.04 2.83 o 0 1 3 107.87 96.42 1.92 o 2 1 3 1171.92 1240.55 7.76 o 3 1 3 7.59 9.62 0.97 o 4 1 3 0.32 0.31 1.23 o 5 1 3 77.94 74.07 1.14 o 6 1 3 92.88 96.78 3.52 o -6 2 3 29.75 27.93 1.15 o -5 2 3 1.18 2.86 0.98 o -4 2 3 1.88 2.76 0.99 o -3 2 3 5.31 4.77 0.90 o -2 2 3 12.39 14.68 1.74 o -1 2 3 545.45 505.36 11.15 o 1 2 3 560.20 586.30 4.04 o 2 2 3 347.06 337.24 6.19 o 3 2 3 85.65 77.38 1.99 o 4 2 3 32.10 28.08 1.10 o 5 2 3 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