#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/32/2203283.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_2203283_Fobs loop_ _publ_author_name '\S,S~p~)-2-[4-(1-Methylethyl)-4,5-dihydrooxazol-1-yl]ferrocenecarboxylic acid ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m288 _journal_page_last m290 _journal_volume 60 _journal_year 2004 _space_group_IT_number 78 _symmetry_space_group_name_Hall 'P 4cw' _symmetry_space_group_name_H-M 'P 43' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.4599 _cell_length_b 11.4599 _cell_length_c 11.6864 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file cv6269Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ps8-62, P4(3), 150 K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 131.70 _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, z+1/2' '-y, x, z+3/4' 'y, -x, z+1/4' 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 3 -14 137.17 120.83 18.68 o -1 3 -14 228.03 237.72 25.66 o 0 3 -14 126.94 124.38 19.33 o 1 3 -14 232.39 203.56 22.22 o 2 3 -14 69.02 38.83 18.96 o 3 3 -14 176.65 168.84 25.29 o -3 4 -14 40.63 54.75 17.02 o -2 4 -14 39.06 44.78 15.17 o -1 4 -14 7.92 12.79 18.24 o 0 4 -14 3.26 11.19 18.49 o 1 4 -14 16.37 13.57 18.90 o 2 4 -14 29.47 -8.52 30.62 o 3 4 -14 108.76 106.30 15.25 o 4 4 -14 71.10 68.72 19.74 o -2 5 -14 194.69 173.45 23.78 o -1 5 -14 141.55 97.58 19.93 o 0 5 -14 215.51 181.47 23.38 o 1 5 -14 135.86 111.31 20.93 o 2 5 -14 153.44 157.09 22.63 o 0 1 -13 270.61 252.70 19.15 o 1 1 -13 6.69 10.34 9.39 o -1 2 -13 170.18 167.14 11.81 o 0 2 -13 89.21 78.66 13.82 o 1 2 -13 270.51 251.95 15.09 o 2 2 -13 58.26 37.95 10.03 o -2 3 -13 99.55 113.32 12.75 o -1 3 -13 49.11 57.94 13.19 o 0 3 -13 324.01 336.34 27.92 o 1 3 -13 16.75 36.23 12.79 o 2 3 -13 204.75 169.53 14.26 o 3 3 -13 63.15 50.33 11.94 o -3 4 -13 91.84 80.65 11.46 o -2 4 -13 132.07 103.94 11.72 o -1 4 -13 130.06 115.07 20.90 o 0 4 -13 112.88 100.40 17.39 o 1 4 -13 120.19 104.36 11.83 o 2 4 -13 76.99 87.54 11.34 o 3 4 -13 95.58 92.99 20.45 o 4 4 -13 57.49 44.53 10.27 o -4 5 -13 64.39 77.82 13.85 o -3 5 -13 142.97 146.43 21.94 o -2 5 -13 55.23 48.63 20.74 o -1 5 -13 137.45 111.31 18.30 o 0 5 -13 87.12 78.97 16.67 o 1 5 -13 109.71 102.34 14.74 o 2 5 -13 144.71 156.02 14.31 o 3 5 -13 117.17 135.22 21.98 o 4 5 -13 114.96 102.93 26.20 o 5 5 -13 96.46 74.33 18.61 o -4 6 -13 135.75 125.61 27.33 o -3 6 -13 52.21 34.05 14.55 o -2 6 -13 120.11 90.03 18.14 o -1 6 -13 57.96 51.14 15.95 o 0 6 -13 167.48 161.10 21.56 o 1 6 -13 32.71 16.88 9.88 o 2 6 -13 199.99 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140.77 11.66 o 4 5 -11 349.72 342.19 13.75 o 5 5 -11 213.30 209.57 14.09 o -5 6 -11 194.71 173.53 12.19 o -4 6 -11 359.09 345.43 44.58 o -3 6 -11 175.97 163.54 16.47 o -2 6 -11 291.26 266.92 10.17 o -1 6 -11 1.00 4.61 3.75 o 0 6 -11 228.18 228.13 9.09 o 1 6 -11 125.46 102.64 8.75 o 2 6 -11 401.06 427.94 15.70 o 3 6 -11 90.38 76.13 8.64 o 4 6 -11 255.85 249.70 12.37 o 5 6 -11 106.17 96.65 10.38 o 6 6 -11 59.30 65.79 12.77 o -6 7 -11 152.04 135.42 15.00 o -5 7 -11 162.20 150.68 14.99 o -4 7 -11 64.74 45.89 11.76 o -3 7 -11 548.92 593.75 26.83 o -2 7 -11 34.93 29.73 8.88 o -1 7 -11 424.69 409.81 15.02 o 0 7 -11 69.91 66.63 6.13 o 1 7 -11 303.28 279.03 20.52 o 2 7 -11 84.64 64.34 7.90 o 3 7 -11 219.07 219.19 13.69 o 4 7 -11 134.33 112.19 10.09 o 5 7 -11 246.10 260.00 20.90 o 6 7 -11 85.19 64.37 10.62 o 7 7 -11 96.72 87.70 15.78 o -6 8 -11 21.21 15.78 11.26 o -5 8 -11 50.81 55.89 13.30 o -4 8 -11 102.46 102.45 30.00 o -3 8 -11 7.10 10.78 23.02 o -2 8 -11 274.44 282.43 21.72 o -1 8 -11 20.04 18.13 5.52 o 0 8 -11 203.61 196.70 18.90 o 1 8 -11 115.13 107.63 10.32 o 2 8 -11 120.27 125.62 11.04 o 3 8 -11 147.18 123.87 10.68 o 4 8 -11 55.68 55.08 8.71 o 5 8 -11 259.71 248.57 15.65 o 6 8 -11 31.62 34.91 10.00 o -4 9 -11 117.81 120.25 37.75 o -3 9 -11 42.82 61.26 11.83 o -2 9 -11 7.52 12.94 15.37 o -1 9 -11 97.63 65.33 10.01 o 0 9 -11 32.34 35.76 6.94 o 1 9 -11 66.88 48.10 7.76 o 2 9 -11 4.54 24.47 9.12 o 3 9 -11 105.52 81.53 9.60 o 4 9 -11 99.68 66.46 10.31 o -2 10 -11 95.49 86.02 25.62 o -1 10 -11 2.34 20.16 14.89 o 0 10 -11 216.22 215.37 13.19 o 1 10 -11 6.90 15.14 6.96 o 2 10 -11 216.57 239.71 13.85 o 0 1 -10 343.72 304.05 8.26 o 1 1 -10 2927.27 2765.90 42.18 o -1 2 -10 49.35 32.58 3.05 o 0 2 -10 205.42 199.97 6.26 o 1 2 -10 109.17 101.56 4.08 o 2 2 -10 17.65 15.68 2.51 o -2 3 -10 657.22 625.73 12.08 o -1 3 -10 1644.56 1609.51 24.99 o 0 3 -10 209.15 209.27 5.50 o 1 3 -10 905.53 869.51 14.53 o 2 3 -10 445.89 429.53 11.77 o 3 3 -10 512.67 486.05 9.19 o -3 4 -10 199.38 180.04 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