#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015306.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_2015306_Fobs loop_ _publ_author_name 'Yathirajan, H. S.' 'Narasegowda, R. S.' 'Lynch, D. E.' 'Narasimhamurthy, T.' 'Rathore, R. S.' _publ_section_title ; Conformations of three heterocyclic perhydropyrrolobenzofurans and polymeric assembly via co-operative intermolecular C---H···O hydrogen bonds ; _journal_coeditor_code GD3014 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o277 _journal_page_last o280 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 105.804 _cell_angle_beta 99.141 _cell_angle_gamma 116.320 _cell_length_a 9.4708 _cell_length_b 10.2139 _cell_length_c 10.7512 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.8109 _[local]_cod_data_source_file gd3014Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Molecule (I) perhydro-pyrrolo-benzofuran in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 71.26 _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 2 0 0 2784.99 2586.17 41.71 o 3 0 0 535.00 513.62 9.99 o 4 0 0 839.03 907.27 15.30 o 5 0 0 51.95 64.03 1.43 o 6 0 0 69.48 92.32 4.01 o 7 0 0 31.29 40.99 2.32 o 8 0 0 181.94 187.96 6.97 o 9 0 0 0.05 2.06 0.99 o -10 1 0 0.01 0.10 1.28 o -9 1 0 4.88 5.78 0.94 o -8 1 0 43.47 39.47 1.37 o -7 1 0 129.91 133.03 4.03 o -6 1 0 17.24 18.32 0.67 o -5 1 0 8.78 8.00 0.52 o -4 1 0 207.60 225.18 3.83 o -3 1 0 1698.25 1586.52 27.50 o -2 1 0 572.23 506.94 8.00 o 2 1 0 331.79 331.35 6.26 o 3 1 0 708.12 726.56 12.75 o 4 1 0 90.31 98.56 2.00 o 5 1 0 91.55 88.50 2.33 o 6 1 0 88.74 93.19 2.69 o 7 1 0 345.20 352.96 10.32 o 8 1 0 37.48 42.58 3.38 o 9 1 0 0.08 -1.03 1.03 o -10 2 0 0.03 1.24 1.07 o -9 2 0 2.00 2.32 0.56 o -8 2 0 10.24 7.58 0.51 o -7 2 0 134.94 130.57 2.58 o -6 2 0 50.69 59.88 1.36 o -5 2 0 127.68 133.54 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0 1 19.43 19.30 1.19 o -7 0 1 59.37 54.85 1.97 o -6 0 1 149.68 152.63 3.21 o -5 0 1 148.01 174.38 4.04 o -4 0 1 781.54 752.04 19.70 o -3 0 1 1325.04 1324.03 28.15 o -2 0 1 542.86 499.38 8.72 o 1 0 1 20.74 22.81 0.49 o 2 0 1 4956.68 4661.35 109.43 o 3 0 1 2078.71 2069.44 34.28 o 4 0 1 0.32 0.35 0.25 o 5 0 1 49.54 56.31 1.23 o 6 0 1 1.95 1.25 0.37 o 7 0 1 22.18 20.34 1.49 o 8 0 1 36.13 27.05 1.65 o 9 0 1 4.43 4.30 1.96 o -10 1 1 2.41 -0.77 1.93 o -9 1 1 3.38 3.89 0.82 o -8 1 1 376.30 381.26 10.10 o -7 1 1 24.91 23.85 0.85 o -6 1 1 26.20 19.70 0.65 o -5 1 1 66.20 61.58 1.22 o -4 1 1 1.83 2.13 0.32 o -3 1 1 565.89 531.46 9.50 o -2 1 1 2850.23 2349.51 41.20 o -1 1 1 1831.36 1459.23 33.44 o 2 1 1 1670.70 1621.68 23.78 o 3 1 1 451.96 480.40 8.74 o 4 1 1 572.91 607.34 10.81 o 5 1 1 293.79 276.11 6.12 o 6 1 1 34.24 27.32 1.10 o 7 1 1 210.55 193.39 7.50 o 8 1 1 70.64 65.68 4.15 o 9 1 1 110.89 124.97 7.48 o -10 2 1 21.98 24.54 1.55 o -9 2 1 9.50 5.65 0.60 o -8 2 1 0.03 0.84 0.42 o -7 2 1 31.84 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