#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/97/2209750.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_2209750_Fobs loop_ _publ_author_name 'Demoin, Dustin Wayne' 'Pluth, Michael' 'Soo, Han Sen' 'Xu, Yue' _publ_section_title ; Dimethoxyphosphinoyl phenyl ketone p-tolylsulfonylhydrazone ; _journal_coeditor_code BI2025 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3551 _journal_page_last o3552 _journal_volume 62 _journal_year 2006 _space_group_IT_number 7 _symmetry_space_group_name_Hall 'P -2yac' _symmetry_space_group_name_H-M 'P 1 n 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.514 _cell_angle_gamma 90.000 _cell_length_a 8.4692 _cell_length_b 10.8889 _cell_length_c 9.6901 _exptl_crystal_F_000 400.00 _reflns_d_resolution_high 0.7980 _[local]_cod_data_source_file bi2025Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' phosm in Pn' _shelx_refln_list_code 4 _shelx_f_calc_maximum 107.10 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y, 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 -3 0 -11 1.54 2.33 9.69 o -4 1 -11 14.79 6.06 11.13 o -3 1 -11 68.40 64.06 11.28 o -2 1 -11 56.84 62.51 13.14 o -1 1 -11 146.05 140.77 24.59 o 0 1 -11 215.10 250.91 19.48 o 1 1 -11 119.77 120.18 9.87 o 2 1 -11 12.24 -12.25 17.32 o 3 1 -11 34.09 39.57 14.37 o 4 1 -11 73.89 80.45 11.56 o -3 2 -11 32.76 42.98 10.61 o -2 2 -11 141.51 141.17 28.26 o -1 2 -11 87.10 75.63 10.46 o 0 2 -11 38.75 33.73 16.89 o 1 2 -11 46.31 55.58 9.82 o 2 2 -11 115.84 126.30 14.41 o 3 2 -11 35.12 11.74 9.66 o 4 2 -11 85.92 94.37 21.00 o -3 3 -11 46.95 50.72 11.01 o -2 3 -11 129.69 119.81 10.82 o -1 3 -11 29.34 26.01 10.53 o 0 3 -11 162.50 142.55 10.62 o 1 3 -11 15.02 10.60 8.66 o 2 3 -11 195.59 192.12 11.24 o 3 3 -11 26.47 22.99 8.82 o -2 4 -11 64.56 76.14 16.04 o -1 4 -11 94.23 86.86 14.46 o 0 4 -11 388.01 369.39 22.68 o 1 4 -11 6.29 -2.29 12.55 o 2 4 -11 199.87 188.47 16.80 o 3 4 -11 113.67 84.66 14.67 o 0 5 -11 215.62 220.45 18.72 o 1 5 -11 79.97 60.71 14.67 o 2 5 -11 166.53 199.10 17.81 o -4 0 -10 187.25 180.79 13.76 o -5 1 -10 190.64 202.04 9.16 o -4 1 -10 24.03 30.18 9.84 o -3 1 -10 128.24 124.05 11.01 o -2 1 -10 7.04 15.46 10.88 o -1 1 -10 50.19 57.20 8.19 o 0 1 -10 199.12 190.42 15.98 o 1 1 -10 124.19 92.23 8.75 o 2 1 -10 42.02 47.54 7.81 o 3 1 -10 68.63 73.98 12.25 o 4 1 -10 0.12 -9.83 14.98 o -5 2 -10 111.26 133.11 11.83 o -4 2 -10 38.33 39.18 9.80 o -3 2 -10 25.89 23.62 9.30 o -2 2 -10 85.30 89.19 9.82 o -1 2 -10 190.88 186.41 11.06 o 0 2 -10 367.95 351.28 14.64 o 1 2 -10 56.61 73.12 15.22 o 2 2 -10 74.05 81.83 12.48 o 3 2 -10 118.84 135.00 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