#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:16:52 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180775 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/06/2010623.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_2010623_Fobs loop_ _publ_author_name 'Camus, Fabrice' 'Norberg, Bernadette' 'Legrand, Anne' 'Rigo, Benoit' 'Durant, Fran\,cois' 'Wouters, Johan' _publ_section_title ; Structural analysis of pyrrolidinones ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 193 _journal_page_last 196 _journal_volume 56 _journal_year 2000 _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 96.009 _cell_angle_gamma 90.000 _cell_length_a 10.8680 _cell_length_b 12.9370 _cell_length_c 15.0490 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high .8110 _cod_data_source_file gs1054IVsup5.hkl _cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' compoundIV' _shelx_refln_list_code 4 _shelx_f_calc_maximum 167.38 _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 1 0 0 8642.87 8460.16 67.88 o 2 0 0 1027.53 896.73 7.49 o 3 0 0 3693.00 3473.55 11.69 o 4 0 0 23.47 14.58 .34 o 5 0 0 336.88 339.12 5.51 o 6 0 0 24.08 29.56 .65 o 7 0 0 104.71 121.84 2.70 o 8 0 0 231.68 237.56 4.14 o 9 0 0 114.78 126.63 2.68 o 10 0 0 40.56 37.98 1.04 o 11 0 0 478.74 523.39 9.22 o 12 0 0 241.75 276.51 8.26 o 13 0 0 18.70 16.48 .85 o 1 1 0 2443.01 2369.81 61.68 o 2 1 0 4360.10 4137.69 15.84 o 4 1 0 449.22 406.12 4.70 o 5 1 0 454.95 418.81 5.42 o 6 1 0 775.25 766.30 10.23 o 7 1 0 444.65 457.93 7.28 o 8 1 0 7.90 8.16 .63 o 9 1 0 114.20 124.76 2.68 o 10 1 0 591.99 627.60 10.61 o 11 1 0 155.41 169.85 3.70 o 12 1 0 111.74 104.47 3.13 o 13 1 0 25.08 28.18 .98 o 0 2 0 5444.82 5443.94 11.15 o 1 2 0 935.46 896.94 15.16 o 2 2 0 16409.36 16794.65 1067.78 o 3 2 0 35.53 33.36 .83 o 4 2 0 1443.37 1355.03 27.86 o 5 2 0 40.25 46.40 .98 o 6 2 0 34.82 36.28 3.10 o 7 2 0 104.22 97.64 2.04 o 8 2 0 11.16 14.47 1.95 o 9 2 0 5.85 9.91 1.08 o 10 2 0 300.45 314.13 5.30 o 11 2 0 .38 .15 .43 o 12 2 0 48.67 51.45 1.44 o 13 2 0 36.78 37.90 1.26 o 1 3 0 6772.06 7099.19 162.21 o 2 3 0 28017.58 29127.20 2289.94 o 3 3 0 1942.91 1767.27 11.21 o 4 3 0 12.96 11.45 .60 o 5 3 0 1.57 2.54 .22 o 6 3 0 292.68 357.21 21.85 o 7 3 0 59.08 49.22 1.07 o 8 3 0 91.23 104.61 3.05 o 9 3 0 2154.67 2288.72 72.25 o 10 3 0 125.46 124.17 2.58 o 11 3 0 24.06 25.03 .76 o 12 3 0 .98 1.00 .57 o 13 3 0 .74 .57 .41 o 0 4 0 217.83 214.09 4.16 o 1 4 0 291.86 313.32 3.69 o 2 4 0 7.01 7.37 .26 o 3 4 0 64.87 69.97 2.14 o 4 4 0 248.03 256.58 15.11 o 5 4 0 24.03 34.80 .65 o 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9 7 0 2.72 1.47 1.61 o 10 7 0 9.56 12.65 .89 o 11 7 0 1.33 -.89 1.48 o 0 8 0 1.21 .52 .45 o 1 8 0 102.96 130.41 3.19 o 2 8 0 5.48 7.39 1.34 o 3 8 0 .09 .74 .51 o 4 8 0 .20 .09 .50 o 5 8 0 550.35 552.25 8.96 o 6 8 0 209.27 196.01 8.83 o 7 8 0 26.11 30.63 .97 o 8 8 0 100.58 102.12 2.88 o 9 8 0 13.80 12.32 .62 o 10 8 0 .41 -.30 1.35 o 11 8 0 .81 -.43 1.17 o 1 9 0 70.02 82.52 2.49 o 2 9 0 4.05 6.27 .48 o 3 9 0 157.10 178.86 9.37 o 4 9 0 337.65 319.12 4.96 o 5 9 0 958.02 922.95 25.27 o 6 9 0 71.40 74.12 1.51 o 7 9 0 12.67 12.22 .61 o 8 9 0 9.16 9.57 .55 o 9 9 0 .63 2.22 .59 o 10 9 0 31.77 31.20 1.20 o 0 10 0 180.17 204.42 4.05 o 1 10 0 24.99 26.77 .97 o 2 10 0 3.48 3.48 1.29 o 3 10 0 60.86 60.35 1.29 o 4 10 0 11.51 12.25 .70 o 5 10 0 305.27 323.66 8.14 o 6 10 0 .00 .71 1.16 o 7 10 0 41.94 44.18 3.16 o 8 10 0 52.05 49.21 1.59 o 9 10 0 .06 1.33 .43 o 10 10 0 4.58 2.80 .59 o 1 11 0 109.58 109.29 2.60 o 2 11 0 22.52 25.73 1.08 o 3 11 0 98.20 111.81 6.31 o 4 11 0 110.66 122.35 2.38 o 5 11 0 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8.38 o 5 2 1 119.24 118.41 2.17 o 6 2 1 52.25 51.08 1.07 o 7 2 1 75.14 82.17 1.61 o 8 2 1 43.66 48.77 1.06 o 9 2 1 304.00 317.95 5.15 o 10 2 1 319.65 356.92 5.63 o 11 2 1 21.44 20.98 .77 o 12 2 1 .26 .72 .57 o 13 2 1 1.84 2.96 .57 o -13 3 1 .26 -.13 .98 o -12 3 1 71.63 70.63 2.13 o -11 3 1 14.82 17.55 .66 o -10 3 1 150.07 144.36 2.73 o -9 3 1 31.99 28.17 .89 o -8 3 1 20.94 20.22 .68 o -7 3 1 483.00 498.14 20.23 o -6 3 1 5.71 3.02 .33 o -5 3 1 827.77 938.26 8.72 o -4 3 1 242.55 247.81 8.53 o -3 3 1 3.28 29.08 30.25 o -2 3 1 2916.09 2961.33 26.25 o -1 3 1 15425.44 15886.33 419.38 o 0 3 1 4442.50 4296.11 99.39 o 1 3 1 3760.63 3362.89 99.28 o 2 3 1 3179.35 3067.57 11.25 o 3 3 1 1508.10 1372.25 46.47 o 4 3 1 314.73 233.02 3.89 o 5 3 1 2243.05 2125.77 92.52 o 6 3 1 29.50 34.54 .69 o 7 3 1 36.21 44.35 .95 o 8 3 1 47.92 50.67 2.17 o 9 3 1 108.40 117.39 3.46 o 10 3 1 170.64 173.07 3.90 o 11 3 1 117.50 118.11 3.50 o 12 3 1 6.11 5.74 .72 o -12 4 1 17.93 17.57 .85 o -11 4 1 .04 .59 1.17 o -10 4 1 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4.98 o 8 8 1 16.45 15.93 .72 o 9 8 1 6.41 5.12 2.14 o 10 8 1 2.52 2.96 .74 o 11 8 1 3.75 3.83 .59 o -11 9 1 8.43 8.61 .59 o -10 9 1 10.68 14.41 .89 o -9 9 1 2.66 4.17 .74 o -8 9 1 2.04 2.17 .48 o -7 9 1 6.46 7.85 1.68 o -6 9 1 .16 -.76 .76 o -5 9 1 109.79 107.73 2.33 o -4 9 1 195.53 210.66 4.05 o -3 9 1 .00 -.22 .45 o -2 9 1 12.85 17.10 .65 o -1 9 1 212.21 225.81 7.25 o 0 9 1 309.30 319.59 6.37 o 1 9 1 34.91 39.75 3.11 o 2 9 1 17.39 23.49 .79 o 3 9 1 1.71 -.21 .75 o 4 9 1 100.96 99.37 1.89 o 5 9 1 132.75 127.61 9.20 o 6 9 1 274.84 263.73 13.63 o 7 9 1 21.58 22.72 .81 o 8 9 1 .25 1.39 .51 o 9 9 1 39.95 40.84 1.33 o 10 9 1 37.14 39.31 1.17 o -10 10 1 .64 2.06 .59 o -9 10 1 1.55 -.43 1.63 o -8 10 1 .81 1.61 .59 o -7 10 1 .17 .11 1.15 o -6 10 1 2.48 2.03 .45 o -5 10 1 388.27 410.49 8.37 o -4 10 1 .37 .71 .57 o -3 10 1 7.60 7.42 .65 o -2 10 1 18.58 18.11 1.03 o -1 10 1 15.21 21.19 .85 o 0 10 1 35.89 40.32 1.25 o 1 10 1 .33 2.31 .85 o 2 10 1 8.83 12.00 1.16 o 3 10 1 13.55 12.89 .70 o 4 10 1 96.79 109.04 2.21 o 5 10 1 260.62 266.12 4.74 o 6 10 1 21.35 28.42 1.71 o 7 10 1 10.97 7.45 1.72 o 8 10 1 33.34 25.05 1.15 o 9 10 1 11.68 10.46 .89 o 10 10 1 1.56 1.48 .43 o -9 11 1 .40 -.59 1.17 o -8 11 1 7.04 7.37 .72 o -7 11 1 1.44 .28 .57 o -6 11 1 .26 .43 .41 o -5 11 1 1.41 1.51 1.02 o -4 11 1 137.11 131.12 2.88 o -3 11 1 240.24 257.30 12.69 o -2 11 1 221.10 238.76 4.70 o -1 11 1 .92 1.77 1.32 o 0 11 1 21.35 21.18 .60 o 1 11 1 7.84 9.85 .83 o 2 11 1 34.77 32.06 3.49 o 3 11 1 3.45 5.03 .60 o 4 11 1 1.33 2.11 .53 o 5 11 1 37.82 33.61 .96 o 6 11 1 .24 -.22 .42 o 7 11 1 3.31 3.67 .57 o 8 11 1 2.09 .43 1.59 o 9 11 1 5.23 5.41 .74 o -8 12 1 2.16 1.57 .43 o -7 12 1 .11 -1.41 1.70 o -6 12 1 1.97 1.00 .57 o -5 12 1 27.82 21.07 .76 o -4 12 1 61.70 52.98 2.53 o -3 12 1 280.39 275.52 6.07 o -2 12 1 55.79 63.26 1.38 o -1 12 1 14.79 14.22 .83 o 0 12 1 11.30 10.85 .46 o 1 12 1 .08 .49 .58 o 2 12 1 10.41 13.22 .74 o 3 12 1 78.39 81.64 1.89 o 4 12 1 27.93 25.37 .86 o 5 12 1 1.74 1.00 .67 o 6 12 1 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