#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/22/2232286.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_2232286_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Hemamalini, Madhukar' 'Hazra, Anita' 'Goswami, Shyamaprosad' _publ_section_title ; N-Benzyl-4-methyl-6-phenylpyrimidin-2-amine ; _journal_coeditor_code HB6441 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2932 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 115.797 _cell_angle_beta 93.019 _cell_angle_gamma 111.565 _cell_length_a 8.2974 _cell_length_b 9.9316 _cell_length_c 10.7251 _exptl_crystal_F_000 292.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file hb6441Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fs155m in P-1 (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 116.69 _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 0 693.63 691.92 7.82 o 2 0 0 1550.32 1580.14 17.77 o 3 0 0 9.56 12.75 0.36 o 4 0 0 8.68 8.21 0.32 o 5 0 0 1.97 1.54 0.23 o 6 0 0 233.25 234.64 2.73 o 7 0 0 186.53 185.05 2.89 o 8 0 0 5.11 4.88 0.67 o 9 0 0 8.77 9.15 2.00 o -10 1 0 22.65 28.02 1.78 o -9 1 0 0.00 -0.39 0.51 o -8 1 0 2.15 2.07 0.57 o -7 1 0 1.39 1.32 0.34 o -6 1 0 320.24 323.87 3.55 o -5 1 0 62.74 69.50 0.99 o -4 1 0 894.06 917.18 8.22 o -3 1 0 10.26 8.72 0.33 o -2 1 0 59.60 57.22 0.79 o -1 1 0 36.79 32.73 0.61 o 0 1 0 1622.31 1478.89 13.88 o 1 1 0 3429.49 3243.42 42.10 o 2 1 0 2189.52 2179.80 20.04 o 3 1 0 0.13 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