#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:32:32 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180788 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/19/2011966.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_2011966_Fobs loop_ _publ_author_name 'Kubo, Kanji' 'Yamamoto, Emi' 'Mori, Akira' _publ_section_title ; 5-Cyanotropolone and 5-nitrotropolone ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 611 _journal_page_last 613 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.805 _cell_angle_beta 99.905 _cell_angle_gamma 94.116 _cell_length_a 7.1995 _cell_length_b 12.6309 _cell_length_c 3.7913 _exptl_crystal_F_000 152.00 _reflns_d_resolution_high .7578 _cod_data_source_file fr1319Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' FR1319(I)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 84.00 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -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 1 0 0 106.01 101.93 .61 o 2 0 0 2.06 1.30 .07 o 3 0 0 129.57 153.97 1.84 o 4 0 0 79.89 85.23 1.15 o 5 0 0 86.64 88.35 3.26 o 6 0 0 112.81 105.89 1.68 o 7 0 0 .61 -.27 .57 o 8 0 0 1.37 .84 .45 o 9 0 0 2.88 2.68 .18 o -9 1 0 .00 .26 .19 o -8 1 0 .02 -.07 .35 o -7 1 0 2.08 2.78 .23 o -6 1 0 32.99 33.93 1.10 o -5 1 0 11.49 12.31 .66 o -4 1 0 74.12 83.85 1.15 o -3 1 0 50.39 62.71 .84 o -2 1 0 45.05 43.07 .59 o -1 1 0 8.16 6.71 .20 o 1 1 0 1034.06 1003.28 2.17 o 2 1 0 247.19 248.05 1.39 o 3 1 0 417.19 423.48 2.96 o 4 1 0 .66 1.23 .10 o 5 1 0 8.79 6.93 .18 o 6 1 0 85.05 82.48 1.47 o 7 1 0 71.29 74.00 1.34 o 8 1 0 11.75 13.87 .33 o 9 1 0 12.38 14.60 .35 o -9 2 0 2.04 2.48 .18 o -8 2 0 3.97 4.47 .23 o -7 2 0 3.73 4.04 .19 o -6 2 0 7.98 7.15 .21 o -5 2 0 148.82 155.92 1.80 o -4 2 0 232.21 252.97 2.00 o -3 2 0 204.00 216.42 1.59 o -2 2 0 268.49 287.27 2.64 o -1 2 0 184.88 183.16 1.93 o 0 2 0 467.39 396.16 3.59 o 1 2 0 146.84 150.70 .90 o 2 2 0 1694.37 1681.56 18.98 o 3 2 0 10.11 5.91 .13 o 4 2 0 2.50 3.55 .12 o 5 2 0 66.17 66.73 1.44 o 6 2 0 5.80 4.20 .18 o 7 2 0 16.97 16.56 .34 o 8 2 0 .00 -.29 .36 o 9 2 0 3.10 2.80 .29 o -9 3 0 3.87 4.87 .24 o -8 3 0 14.77 14.39 .35 o -7 3 0 1.98 1.79 .18 o -6 3 0 1.84 1.12 .14 o -5 3 0 12.60 13.29 .29 o -4 3 0 154.52 156.51 1.94 o -3 3 0 58.22 67.42 .93 o -2 3 0 207.40 205.50 2.61 o -1 3 0 62.66 57.74 .63 o 0 3 0 2.08 1.09 .17 o 1 3 0 117.88 116.57 .90 o 2 3 0 362.48 346.88 1.83 o 3 3 0 230.87 235.68 5.04 o 4 3 0 40.65 49.72 .94 o 5 3 0 163.48 158.63 2.79 o 6 3 0 19.20 19.18 .39 o 7 3 0 20.40 19.99 .44 o 8 3 0 .25 .11 .17 o 9 3 0 1.93 2.40 .19 o -9 4 0 4.77 5.14 .23 o -8 4 0 .76 1.10 .45 o -7 4 0 29.10 27.28 .69 o 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.96 o 0 6 0 158.78 167.48 2.47 o 1 6 0 67.76 54.13 .85 o 2 6 0 335.92 344.90 2.27 o 3 6 0 180.04 171.38 1.75 o 4 6 0 50.54 54.16 1.98 o 5 6 0 40.70 34.35 .70 o 6 6 0 16.68 17.57 .38 o 7 6 0 8.66 9.64 .29 o 8 6 0 .24 .20 .19 o -8 7 0 .03 .17 .13 o -7 7 0 .00 -.03 .43 o -6 7 0 1.93 1.88 .17 o -5 7 0 1.98 1.37 .14 o -4 7 0 58.11 55.36 1.11 o -3 7 0 4.06 4.20 .14 o -2 7 0 2.24 2.34 .19 o -1 7 0 .02 .04 .10 o 0 7 0 95.67 93.15 1.17 o 1 7 0 150.67 151.30 2.22 o 2 7 0 1.13 .80 .09 o 3 7 0 .00 -.22 .28 o 4 7 0 22.03 21.20 .70 o 5 7 0 22.25 20.59 .45 o 6 7 0 .48 .13 .14 o 7 7 0 2.19 2.43 .40 o 8 7 0 2.47 3.52 .22 o -8 8 0 16.77 18.48 .40 o -7 8 0 7.42 8.33 .27 o -6 8 0 .33 .23 .19 o -5 8 0 94.04 84.63 1.55 o -4 8 0 128.56 128.47 1.76 o -3 8 0 .35 .13 .15 o -2 8 0 7.25 8.16 .29 o -1 8 0 19.63 21.11 .81 o 0 8 0 25.56 26.25 .50 o 1 8 0 22.41 20.72 .40 o 2 8 0 .00 -.08 .26 o 3 8 0 11.11 12.63 .24 o 4 8 0 55.47 59.76 .90 o 5 8 0 9.82 9.05 .42 o 6 8 0 5.28 4.67 .21 o 7 8 0 5.78 6.85 .24 o -8 9 0 .01 -.28 .44 o -7 9 0 .52 .35 .17 o -6 9 0 .02 -.04 .19 o -5 9 0 21.11 19.17 .41 o -4 9 0 178.06 170.60 2.09 o -3 9 0 117.18 116.19 2.38 o -2 9 0 6.00 5.99 .18 o -1 9 0 172.98 172.62 1.85 o 0 9 0 8.22 8.29 .19 o 1 9 0 23.01 22.73 .66 o 2 9 0 90.38 91.17 1.50 o 3 9 0 55.48 49.50 .81 o 4 9 0 24.84 21.79 1.26 o 5 9 0 .99 .80 .15 o 6 9 0 .72 .43 .44 o 7 9 0 23.69 23.88 .47 o -7 10 0 .43 .16 .41 o -6 10 0 12.57 14.75 .55 o -5 10 0 36.27 32.96 .95 o -4 10 0 10.03 9.59 .26 o -3 10 0 18.39 16.39 .35 o -2 10 0 44.30 43.89 .74 o -1 10 0 67.90 68.37 1.26 o 0 10 0 6.78 6.02 .20 o 1 10 0 4.16 4.79 .21 o 2 10 0 .30 .06 .28 o 3 10 0 22.85 21.50 .48 o 4 10 0 29.28 29.38 .65 o 5 10 0 7.55 6.78 .25 o 6 10 0 2.88 2.55 .31 o 7 10 0 2.01 2.21 .37 o -7 11 0 .25 .11 .19 o -6 11 0 .52 .31 .62 o -5 11 0 14.63 16.53 .36 o -4 11 0 52.39 51.00 2.21 o -3 11 0 8.25 7.71 .35 o -2 11 0 75.87 69.77 1.38 o -1 11 0 1.54 1.47 .83 o 0 11 0 5.53 5.68 .21 o 1 11 0 119.72 117.44 1.79 o 2 11 0 18.44 19.11 .45 o 3 11 0 10.33 10.20 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