#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200248.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_2200248_Fobs loop_ _publ_author_name 'Kubo, Kanji' 'Tsujimoto, Teppei' 'Mori, Akira' _publ_section_title ; 3-Phenylpyrrolo[2,3-b]tropone ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o225 _journal_page_last o227 _journal_volume 57 _journal_year 2001 _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 101.980 _cell_angle_gamma 90.000 _cell_length_a 14.2145 _cell_length_b 7.7681 _cell_length_c 10.3928 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high .7580 _[local]_cod_data_source_file ya6009Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' YA6009' _shelx_refln_list_code 4 _shelx_f_calc_maximum 149.97 _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 1017.03 954.13 19.68 o 3 0 0 643.60 586.11 10.70 o 4 0 0 194.95 178.09 4.10 o 5 0 0 25.95 29.30 .74 o 6 0 0 146.31 134.11 2.93 o 7 0 0 2.80 1.11 .61 o 8 0 0 121.94 132.17 2.91 o 9 0 0 730.95 780.04 11.63 o 10 0 0 .33 -1.86 1.86 o 11 0 0 14.09 14.71 2.62 o 12 0 0 .69 -.52 1.70 o 13 0 0 325.62 345.90 7.18 o 14 0 0 42.66 42.01 1.53 o 15 0 0 29.42 30.74 1.54 o 16 0 0 66.00 61.96 2.05 o 17 0 0 16.51 13.08 1.30 o 18 0 0 .05 -.69 1.26 o 1 1 0 1552.09 1473.26 32.64 o 2 1 0 59.45 55.64 1.27 o 3 1 0 2241.71 2200.31 45.59 o 4 1 0 163.06 142.73 2.40 o 5 1 0 1266.94 1244.16 31.01 o 6 1 0 .58 .08 1.22 o 7 1 0 53.30 62.45 1.85 o 8 1 0 13.35 14.69 .75 o 9 1 0 20.43 17.26 .88 o 10 1 0 258.05 273.90 15.42 o 11 1 0 96.05 96.45 2.17 o 12 1 0 .75 -2.02 2.21 o 13 1 0 23.42 21.67 1.11 o 14 1 0 90.03 92.27 2.70 o 15 1 0 78.81 78.65 2.25 o 16 1 0 35.97 35.96 3.14 o 17 1 0 3.32 -3.47 3.47 o 18 1 0 .02 -2.08 4.29 o 0 2 0 1335.69 1294.20 12.35 o 1 2 0 2189.87 1936.71 18.10 o 2 2 0 512.68 530.27 6.10 o 3 2 0 5195.40 5010.27 102.14 o 4 2 0 105.73 92.64 2.06 o 5 2 0 1263.93 1229.78 11.54 o 6 2 0 91.77 96.51 2.84 o 7 2 0 21.41 20.70 .89 o 8 2 0 .29 -1.20 1.20 o 9 2 0 125.46 127.52 2.98 o 10 2 0 16.07 14.65 2.07 o 11 2 0 52.65 53.92 1.52 o 12 2 0 9.83 10.78 1.04 o 13 2 0 41.10 36.96 1.50 o 14 2 0 16.66 15.11 1.87 o 15 2 0 55.78 55.11 2.32 o 16 2 0 24.73 25.38 2.01 o 17 2 0 15.74 15.35 1.42 o 1 3 0 1016.02 1038.57 13.01 o 2 3 0 68.12 64.96 1.30 o 3 3 0 1070.37 1051.09 10.62 o 4 3 0 121.93 108.63 4.01 o 5 3 0 2197.84 2223.64 60.21 o 6 3 0 10.76 12.45 .94 o 7 3 0 219.63 250.53 4.68 o 8 3 0 103.25 111.47 2.41 o 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