#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:34:26 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181070 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/50/2215003.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_2215003_Fobs loop_ _publ_author_name 'Betz, Richard' 'Kl\"ufers, Peter' _publ_section_title ; 1-Hydroxycyclopropane-1-carboxylic acid ; _journal_coeditor_code BT2452 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3891 _journal_volume 63 _journal_year 2007 _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 116.119 _cell_angle_gamma 90.000 _cell_length_a 9.0310 _cell_length_b 4.7250 _cell_length_c 12.0343 _exptl_crystal_F_000 216.00 _reflns_d_resolution_high 0.7692 _cod_data_source_file bt2452Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' kn257 in P 21/m New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 57.02 _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 2 0 0 1165.81 1058.91 14.41 o 4 0 0 1764.31 1836.16 28.22 o 5 0 0 2.31 3.90 0.33 o 6 0 0 85.09 91.13 2.11 o 7 0 0 10.60 15.13 0.79 o 8 0 0 86.21 95.23 2.58 o 9 0 0 6.34 7.34 0.86 o 10 0 0 0.27 2.64 0.93 o 1 1 0 1853.83 1801.28 22.80 o 2 1 0 59.43 52.54 0.79 o 3 1 0 13.30 7.97 0.30 o 4 1 0 438.68 486.56 5.51 o 5 1 0 178.68 179.18 2.29 o 6 1 0 47.23 48.34 0.86 o 7 1 0 177.29 172.39 2.45 o 8 1 0 86.82 91.93 1.89 o 9 1 0 11.28 8.50 0.65 o 10 1 0 2.54 1.39 0.65 o 0 2 0 226.65 206.36 8.29 o 1 2 0 467.61 469.94 12.33 o 2 2 0 105.69 126.18 2.13 o 3 2 0 580.86 567.44 7.28 o 4 2 0 2.20 0.66 0.20 o 5 2 0 0.69 3.63 0.79 o 6 2 0 1.69 1.89 0.50 o 7 2 0 4.91 5.97 0.40 o 8 2 0 1.68 2.08 0.42 o 9 2 0 6.24 6.73 0.78 o 1 3 0 16.16 28.46 1.12 o 2 3 0 92.59 101.21 1.69 o 3 3 0 15.36 25.13 1.85 o 4 3 0 13.59 14.20 0.41 o 5 3 0 4.85 3.94 0.38 o 6 3 0 232.09 244.82 4.05 o 7 3 0 48.72 50.62 1.50 o 8 3 0 1.69 0.12 0.54 o 9 3 0 0.14 -0.01 0.83 o 0 4 0 130.49 141.53 3.60 o 1 4 0 0.69 0.20 0.16 o 2 4 0 61.95 78.80 2.81 o 3 4 0 11.05 9.70 0.44 o 4 4 0 3.29 3.28 0.59 o 5 4 0 0.01 -0.17 0.37 o 6 4 0 9.97 7.73 1.82 o 7 4 0 2.46 2.16 0.56 o 8 4 0 3.14 3.63 1.26 o 1 5 0 15.73 14.35 0.68 o 2 5 0 1.00 1.35 0.40 o 3 5 0 31.92 35.52 0.98 o 4 5 0 5.27 4.90 1.09 o 5 5 0 0.23 0.54 0.59 o 6 5 0 9.66 9.50 0.98 o 0 6 0 6.07 5.33 2.38 o 1 6 0 0.42 -1.42 2.81 o 2 6 0 1.45 1.36 1.11 o -10 1 1 1.34 0.90 1.06 o -9 1 1 20.49 17.93 0.70 o -8 1 1 88.03 88.89 1.95 o -7 1 1 73.25 72.97 1.19 o -6 1 1 1.86 1.34 0.16 o -5 1 1 588.73 627.41 7.04 o -4 1 1 289.95 270.28 3.45 o -3 1 1 0.48 0.71 0.17 o -2 1 1 147.75 145.96 2.14 o -1 1 1 2545.64 2381.82 31.92 o 0 1 1 799.79 702.49 11.27 o 1 1 1 51.07 45.95 0.65 o 2 1 1 682.98 660.11 7.04 o 3 1 1 73.08 65.06 1.45 o 4 1 1 422.76 444.11 5.42 o 5 1 1 2.58 4.35 0.30 o 6 1 1 6.93 5.28 0.23 o 7 1 1 156.35 160.18 2.78 o 8 1 1 3.06 3.01 0.37 o 9 1 1 10.86 12.14 0.82 o 10 1 1 18.97 18.30 1.47 o -10 2 1 5.66 5.28 2.28 o -9 2 1 2.25 1.17 0.69 o -8 2 1 94.04 93.86 5.91 o -7 2 1 1.02 -0.15 0.21 o -6 2 1 38.48 33.81 0.74 o -5 2 1 1.16 2.04 0.40 o -4 2 1 0.53 0.13 0.17 o -3 2 1 222.19 212.36 3.01 o -2 2 1 71.13 49.51 0.96 o -1 2 1 75.49 93.56 2.08 o 0 2 1 1398.35 1371.30 67.90 o 1 2 1 418.69 375.97 4.58 o 2 2 1 208.14 194.41 2.68 o 3 2 1 34.86 36.96 1.26 o 4 2 1 195.12 179.40 2.54 o 5 2 1 80.90 64.59 1.29 o 6 2 1 69.75 57.95 1.75 o 7 2 1 71.29 66.54 1.27 o 8 2 1 10.50 9.47 0.65 o 9 2 1 7.82 6.47 0.86 o -9 3 1 2.67 0.92 2.25 o -8 3 1 23.39 24.57 1.65 o -7 3 1 5.63 3.65 0.50 o -6 3 1 9.17 11.36 0.46 o -5 3 1 40.34 35.85 0.99 o -4 3 1 104.49 102.80 1.61 o -3 3 1 47.19 44.86 0.95 o -2 3 1 154.35 154.21 2.17 o -1 3 1 512.82 538.97 6.76 o 0 3 1 6.78 6.38 0.56 o 1 3 1 80.87 84.90 1.98 o 2 3 1 235.76 223.71 3.59 o 3 3 1 35.19 39.26 0.87 o 4 3 1 171.46 166.48 2.64 o 5 3 1 5.84 4.96 0.39 o 6 3 1 30.76 26.10 0.99 o 7 3 1 20.80 17.15 0.92 o 8 3 1 50.66 52.50 2.00 o -8 4 1 5.89 5.82 1.04 o -7 4 1 0.58 -0.10 0.66 o -6 4 1 62.90 64.24 2.00 o -5 4 1 55.00 53.77 1.59 o -4 4 1 78.95 83.23 2.68 o -3 4 1 107.83 109.89 2.25 o -2 4 1 245.38 220.76 3.09 o -1 4 1 62.27 53.22 1.06 o 0 4 1 67.32 61.87 1.24 o 1 4 1 21.36 23.27 0.79 o 2 4 1 81.40 84.21 1.59 o 3 4 1 357.12 368.09 4.99 o 4 4 1 0.64 0.69 0.32 o 5 4 1 0.04 -0.44 0.44 o 6 4 1 12.09 11.09 2.35 o 7 4 1 22.37 24.55 1.28 o -6 5 1 1.90 0.66 1.06 o -5 5 1 0.40 0.03 0.44 o -4 5 1 76.01 77.37 1.84 o -3 5 1 3.45 4.05 0.40 o -2 5 1 12.31 12.94 0.68 o -1 5 1 0.02 0.28 0.25 o 0 5 1 9.79 7.26 0.62 o 1 5 1 0.13 0.45 0.20 o 2 5 1 95.27 95.98 2.68 o 3 5 1 13.81 15.18 1.95 o 4 5 1 63.02 71.45 3.11 o 5 5 1 5.17 3.91 1.35 o -2 6 1 22.84 19.32 1.86 o 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33.46 46.23 0.82 o 5 1 2 92.58 92.92 1.33 o 6 1 2 127.81 118.79 1.71 o 7 1 2 49.23 50.29 1.12 o 8 1 2 0.80 0.89 0.44 o 9 1 2 0.01 -0.46 0.46 o -10 2 2 5.98 4.98 0.93 o -9 2 2 4.65 5.65 0.55 o -8 2 2 17.37 14.86 0.53 o -7 2 2 97.79 98.07 1.88 o -6 2 2 5.38 7.64 0.33 o -5 2 2 32.85 41.16 0.76 o -4 2 2 237.73 220.47 2.67 o -3 2 2 135.60 142.90 1.88 o -2 2 2 24.04 21.66 0.44 o -1 2 2 169.77 123.00 3.14 o 0 2 2 26.98 21.63 0.56 o 1 2 2 0.71 0.25 0.11 o 2 2 2 215.21 210.33 2.98 o 3 2 2 443.63 473.01 8.13 o 4 2 2 38.90 37.47 1.06 o 5 2 2 65.95 57.09 1.04 o 6 2 2 7.01 5.00 0.36 o 7 2 2 26.69 25.90 0.73 o 8 2 2 5.76 2.99 0.56 o 9 2 2 13.95 16.35 4.10 o -9 3 2 2.86 2.46 0.79 o -8 3 2 3.07 2.61 0.53 o -7 3 2 64.00 59.26 1.29 o -6 3 2 0.10 0.12 0.18 o -5 3 2 88.23 97.77 1.58 o -4 3 2 439.66 462.83 6.71 o -3 3 2 5.97 8.16 0.59 o -2 3 2 0.16 0.13 0.12 o -1 3 2 203.07 199.41 2.78 o 0 3 2 458.15 454.16 22.44 o 1 3 2 37.86 36.85 0.68 o 2 3 2 0.21 0.29 0.12 o 3 3 2 10.46 11.74 0.46 o 4 3 2 26.04 19.86 0.65 o 5 3 2 0.72 1.79 0.36 o 6 3 2 30.66 31.68 1.19 o 7 3 2 9.23 8.91 0.73 o 8 3 2 8.03 5.40 0.83 o -8 4 2 2.09 0.62 2.48 o -7 4 2 1.69 1.03 0.42 o -6 4 2 0.16 0.14 0.37 o -5 4 2 9.49 9.77 0.79 o -4 4 2 45.45 44.86 1.69 o -3 4 2 0.23 0.66 0.23 o -2 4 2 19.24 22.92 0.63 o -1 4 2 1.88 1.62 0.43 o 0 4 2 12.58 12.33 0.59 o 1 4 2 0.13 -0.03 0.16 o 2 4 2 9.82 7.90 0.53 o 3 4 2 0.12 0.25 0.36 o 4 4 2 31.24 36.17 1.23 o 5 4 2 23.74 25.09 1.32 o 6 4 2 17.54 16.67 1.42 o 7 4 2 5.26 5.67 0.81 o -6 5 2 4.80 4.67 0.56 o -5 5 2 9.99 11.40 0.81 o -4 5 2 37.86 38.77 1.09 o -3 5 2 4.86 4.96 0.44 o -2 5 2 2.23 2.48 0.29 o -1 5 2 6.25 6.09 0.66 o 0 5 2 8.76 7.67 0.51 o 1 5 2 1.25 2.79 0.50 o 2 5 2 4.59 4.09 0.44 o 3 5 2 0.54 -0.04 0.53 o 4 5 2 3.95 4.22 0.83 o 5 5 2 10.13 10.21 1.07 o -2 6 2 0.02 -0.71 1.39 o -1 6 2 25.94 25.77 2.19 o 0 6 2 0.01 0.71 1.27 o 1 6 2 12.11 9.07 1.65 o -11 1 3 0.24 0.11 0.64 o -10 1 3 0.77 0.68 0.35 o -9 1 3 31.42 25.80 0.83 o -8 1 3 20.39 19.94 0.66 o -7 1 3 65.31 49.55 0.77 o -6 1 3 171.57 175.39 3.01 o -5 1 3 44.25 52.42 0.81 o -4 1 3 6.07 3.41 0.16 o -3 1 3 1072.45 1143.01 11.91 o -2 1 3 2495.31 2406.35 27.26 o -1 1 3 3.83 4.43 0.30 o 0 1 3 74.55 79.30 1.03 o 1 1 3 1591.32 1579.26 15.43 o 2 1 3 1.72 3.74 0.30 o 3 1 3 35.45 33.79 0.58 o 4 1 3 72.07 81.19 1.26 o 5 1 3 78.94 72.72 1.14 o 6 1 3 193.41 200.26 2.82 o 7 1 3 2.89 3.11 0.50 o 8 1 3 5.65 5.68 0.66 o 9 1 3 10.66 11.20 1.14 o -10 2 3 21.72 19.69 1.16 o -9 2 3 81.45 83.35 1.58 o -8 2 3 237.70 237.83 6.71 o -7 2 3 73.06 76.71 1.31 o -6 2 3 24.47 33.52 1.02 o -5 2 3 46.37 49.80 0.79 o -4 2 3 5.59 10.11 0.33 o -3 2 3 140.40 127.07 1.71 o -2 2 3 441.97 471.75 5.02 o -1 2 3 277.45 258.44 4.59 o 0 2 3 136.18 121.30 2.02 o 1 2 3 87.21 79.00 1.19 o 2 2 3 11.64 5.34 0.28 o 3 2 3 61.55 59.68 2.91 o 4 2 3 22.67 24.47 0.56 o 5 2 3 59.43 51.68 1.29 o 6 2 3 73.45 69.54 1.19 o 7 2 3 0.53 0.65 0.63 o 8 2 3 3.22 2.91 0.67 o -9 3 3 29.74 29.40 1.37 o -8 3 3 9.75 8.97 0.57 o -7 3 3 3.31 3.09 0.25 o -6 3 3 0.05 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4.28 2.02 o -11 0 4 51.63 51.61 3.17 o -10 0 4 23.61 18.64 1.26 o -9 0 4 36.96 38.00 1.39 o -8 0 4 143.47 134.02 2.58 o -7 0 4 137.04 129.93 2.31 o -6 0 4 73.65 86.38 1.72 o -5 0 4 0.02 0.46 0.13 o -4 0 4 714.36 750.22 9.91 o -3 0 4 94.68 75.14 1.26 o -2 0 4 2.39 0.73 0.07 o -1 0 4 36.06 32.38 0.59 o 0 0 4 2581.47 2630.26 83.67 o 1 0 4 2905.83 2874.38 92.98 o 2 0 4 505.70 496.38 7.47 o 4 0 4 151.17 148.10 3.30 o 5 0 4 450.79 445.95 8.06 o 6 0 4 84.98 91.46 2.38 o 7 0 4 38.01 37.93 1.78 o 8 0 4 25.07 26.24 1.65 o -11 1 4 8.60 8.38 1.92 o -10 1 4 0.56 0.53 0.33 o -9 1 4 79.61 76.59 1.65 o -8 1 4 69.76 72.15 1.92 o -7 1 4 47.04 52.00 0.78 o -6 1 4 94.88 98.95 1.24 o -5 1 4 5.38 5.58 0.30 o -4 1 4 155.93 168.94 3.24 o -3 1 4 276.63 269.37 5.45 o -2 1 4 786.32 836.31 8.06 o -1 1 4 27.55 37.17 0.56 o 0 1 4 14.65 26.34 0.42 o 1 1 4 380.14 384.10 3.92 o 2 1 4 2.94 2.36 0.17 o 3 1 4 9.85 9.10 0.30 o 4 1 4 17.76 13.84 0.40 o 5 1 4 253.09 272.48 3.38 o 6 1 4 6.20 3.88 0.36 o 7 1 4 1.28 0.89 0.38 o 8 1 4 65.48 73.49 2.35 o -10 2 4 49.18 49.94 1.70 o -9 2 4 1.45 2.55 0.46 o -8 2 4 4.36 4.91 0.46 o -7 2 4 1.54 2.20 0.40 o -6 2 4 49.17 50.02 1.02 o -5 2 4 180.84 192.90 2.41 o -4 2 4 7.55 12.50 0.46 o -3 2 4 5.17 5.25 0.16 o -2 2 4 239.81 220.29 2.98 o -1 2 4 367.84 389.22 18.50 o 0 2 4 2.07 1.50 0.11 o 1 2 4 0.14 0.07 0.09 o 2 2 4 273.75 252.01 3.62 o 3 2 4 38.43 39.47 0.73 o 4 2 4 71.29 75.18 1.28 o 5 2 4 25.54 28.42 0.67 o 6 2 4 1.06 0.42 0.25 o 7 2 4 1.00 0.59 0.30 o 8 2 4 26.03 25.46 2.04 o -10 3 4 23.85 26.32 1.52 o -9 3 4 7.17 7.25 0.67 o -8 3 4 27.46 30.18 0.99 o -7 3 4 24.89 27.46 0.69 o -6 3 4 59.68 62.63 1.03 o -5 3 4 473.21 465.46 13.32 o -4 3 4 27.22 22.46 0.56 o -3 3 4 0.13 0.36 0.09 o -2 3 4 146.82 144.01 5.52 o -1 3 4 177.03 175.40 6.54 o 0 3 4 0.36 0.23 0.17 o 1 3 4 197.72 185.30 2.25 o 2 3 4 121.62 116.46 1.95 o 3 3 4 28.84 33.48 0.89 o 4 3 4 5.26 5.65 0.44 o 5 3 4 11.86 11.62 1.02 o 6 3 4 17.60 18.64 1.19 o 7 3 4 7.87 9.76 1.45 o -8 4 4 9.05 9.52 0.89 o -7 4 4 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