#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/34/2233450.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_2233450_Fobs loop_ _publ_author_name 'Betz, Richard' 'Gerber, Thomas' 'Hosten, Eric' 'Samshuddin, Serenthimata' 'Narayana, Badiadka' 'Sarojini, Balladka K.' _publ_section_title ; 2,2'-(Disulfanediyl)bis[4,6-(4-fluorophenyl)pyrimidine] ; _journal_coeditor_code GK2426 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o476 _journal_page_last o477 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 102.364 _cell_angle_beta 93.094 _cell_angle_gamma 94.010 _cell_length_a 9.3371 _cell_length_b 11.3093 _cell_length_c 13.1984 _exptl_crystal_F_000 612.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file gk2426Isup3.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ba404_s in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 87.09 _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 0 506.60 460.63 39.24 o 2 0 0 30.22 34.03 0.85 o 4 0 0 654.50 722.00 10.36 o 5 0 0 640.83 755.07 9.13 o 6 0 0 589.97 585.63 7.06 o 7 0 0 228.06 228.26 2.88 o 8 0 0 347.38 334.00 4.14 o 9 0 0 180.84 173.81 2.79 o 10 0 0 31.87 27.45 0.92 o 11 0 0 5.61 4.43 0.40 o 12 0 0 10.64 4.17 0.47 o -12 1 0 35.86 33.79 1.22 o -11 1 0 60.30 57.36 1.21 o -10 1 0 0.29 -0.06 0.29 o -9 1 0 4.25 2.13 0.29 o -8 1 0 0.07 -0.19 0.19 o -7 1 0 5.50 0.00 0.14 o -6 1 0 417.99 379.35 4.62 o -5 1 0 0.36 0.40 0.10 o -4 1 0 163.28 185.83 2.27 o -3 1 0 369.76 371.54 4.49 o -2 1 0 7.60 6.27 0.41 o -1 1 0 1549.36 1593.70 44.30 o 1 1 0 1062.47 1107.30 10.94 o 3 1 0 1703.56 1778.60 19.70 o 4 1 0 6.25 2.71 0.23 o 5 1 0 168.25 164.78 2.08 o 6 1 0 294.13 301.30 3.69 o 7 1 0 394.37 414.71 5.06 o 8 1 0 53.54 47.50 0.92 o 9 1 0 1.36 0.72 0.30 o 10 1 0 8.38 9.29 0.72 o 11 1 0 9.77 9.08 0.80 o 12 1 0 49.28 48.47 1.36 o -12 2 0 81.16 94.67 1.93 o -11 2 0 18.10 21.57 0.97 o -10 2 0 0.03 0.13 0.30 o -9 2 0 5.33 3.30 0.30 o -8 2 0 48.28 44.47 0.77 o -7 2 0 338.45 328.16 3.72 o -6 2 0 58.47 46.19 0.69 o -5 2 0 20.84 17.26 0.40 o -4 2 0 1290.44 1168.82 14.15 o -3 2 0 2.18 0.30 0.07 o -2 2 0 451.98 451.96 4.01 o 3 2 0 1163.43 1213.74 11.96 o 4 2 0 577.21 573.11 5.21 o 5 2 0 66.20 83.72 1.09 o 6 2 0 360.38 367.84 4.50 o 7 2 0 67.60 61.09 0.98 o 8 2 0 79.08 72.04 1.40 o 9 2 0 6.85 7.50 0.71 o 10 2 0 11.11 4.49 0.80 o 11 2 0 17.35 19.72 0.91 o -12 3 0 51.17 55.25 1.45 o -11 3 0 67.02 68.99 1.55 o -10 3 0 85.17 83.66 1.66 o -9 3 0 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