#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/02/2100299.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_2100299_Fobs loop_ _publ_author_name 'Hao, Xiang' 'Parkin, Sean' 'Brock, Carolyn Pratt' _publ_section_title ; Three modulation patterns in four related [M(H~2~O)~2~(15-crown-5)](NO~3~)~2~ structures ; _journal_coeditor_code BM5026 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 675 _journal_page_last 688 _journal_volume 61 _journal_year 2005 _space_group_IT_number 76 _symmetry_space_group_name_Hall 'P 4w' _symmetry_space_group_name_H-M 'P 41' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.3055 _cell_length_b 11.3055 _cell_length_c 27.0410 _exptl_crystal_F_000 1832.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file bm5026k02099sup9.hkl _[local]_cod_data_source_block k02099 #BEGIN Tags that were not found in dictionaries: _shelx_title ' k02099 in P4(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 340.77 _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+1/2' '-y, x, z+1/4' 'y, -x, z+3/4' 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 0 0 -32 9223.64 9541.86 883.02 o 0 1 -32 73.19 -300.77 300.77 o 0 1 -31 69.47 181.17 281.20 o 1 1 -31 324.14 210.80 403.28 o -1 2 -31 474.90 552.27 355.89 o 0 2 -31 984.25 1426.58 349.01 o 1 2 -31 514.52 820.97 322.00 o 2 2 -31 558.22 494.86 385.12 o -1 3 -31 593.74 1220.59 328.41 o 0 3 -31 339.62 100.88 347.63 o 1 3 -31 570.40 283.53 360.93 o 0 1 -30 251.00 -3.87 280.15 o 1 1 -30 2635.89 2827.52 299.63 o -1 2 -30 72.34 -105.01 370.94 o 0 2 -30 969.83 1050.59 318.41 o 1 2 -30 262.34 -335.57 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