#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/00/2210093.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_2210093_Fobs loop_ _publ_author_name 'He, Hong-Shan' _publ_section_title ; Acetato[hydridotris(5-methyl-3-phenylpyrazol-1-yl-\kN^2^)borato]copper(II) ; _journal_coeditor_code BI2040 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2016 _journal_page_last m2017 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 112.970 _cell_angle_beta 97.090 _cell_angle_gamma 92.120 _cell_length_a 11.3010 _cell_length_b 12.0350 _cell_length_c 12.0660 _exptl_crystal_F_000 630.00 _reflns_d_resolution_high 0.8021 _[local]_cod_data_source_file bi2040Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hhs38 in P -1' _shelx_refln_list_code 3 _shelx_f_calc_maximum 165.60 #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_meas _refln_F_sigma _refln_A_calc _refln_B_calc 1 0 0 108.9878 1.9574 112.2378 0.0000 2 0 0 2.1649 0.4666 1.4891 0.0000 3 0 0 25.6165 0.2286 -24.5561 0.0000 4 0 0 18.7806 0.2514 17.2783 0.0000 5 0 0 18.4725 0.2426 20.9094 0.0000 6 0 0 26.2852 0.2747 25.0996 0.0000 7 0 0 33.0997 0.3733 -33.3116 0.0000 8 0 0 26.2168 0.4236 -25.7583 0.0000 9 0 0 15.8554 0.5392 16.0319 0.0000 10 0 0 20.0701 0.6529 20.8561 0.0000 11 0 0 3.8249 2.0888 3.7304 0.0000 12 0 0 4.8222 1.6981 -5.2195 0.0000 13 0 0 6.6875 1.4492 -6.0076 0.0000 -13 1 0 0.0000 2.5090 -0.6826 0.0000 -12 1 0 14.9915 0.7434 -14.3874 0.0000 -11 1 0 9.3087 0.8366 -9.4183 0.0000 -10 1 0 7.7103 0.8369 7.9747 0.0000 -9 1 0 5.7728 0.8132 4.9975 0.0000 -8 1 0 6.4943 0.6356 6.0616 0.0000 -7 1 0 21.7768 0.3791 -22.6548 0.0000 -6 1 0 23.5432 0.2828 20.0844 0.0000 -5 1 0 29.7349 0.3735 28.7667 0.0000 -3 1 0 7.2471 0.3162 -4.7354 0.0000 -2 1 0 16.4147 0.1677 13.5391 0.0000 -1 1 0 54.9103 0.5453 -53.7671 0.0000 0 1 0 34.4573 0.5199 34.1178 0.0000 1 1 0 101.0826 0.8596 98.9628 0.0000 2 1 0 51.7668 0.3978 51.0208 0.0000 3 1 0 12.8161 0.2591 -12.6718 0.0000 4 1 0 57.3575 0.4056 -56.5871 0.0000 5 1 0 10.6959 0.2392 -9.8582 0.0000 6 1 0 43.7137 0.3705 43.7236 0.0000 7 1 0 21.8910 0.3531 21.0455 0.0000 8 1 0 14.0881 0.4168 -13.3471 0.0000 9 1 0 27.9718 0.5073 -27.9274 0.0000 10 1 0 5.9956 1.2692 5.5452 0.0000 11 1 0 12.2482 0.7988 10.7354 0.0000 12 1 0 4.9004 1.7418 4.2735 0.0000 13 1 0 0.0000 2.9387 -1.4682 0.0000 -13 2 0 8.9270 1.0873 8.2564 0.0000 -12 2 0 0.0000 2.2920 0.3465 0.0000 -11 2 0 20.5096 0.5551 -20.8396 0.0000 -10 2 0 3.1372 1.8753 -2.9052 0.0000 -9 2 0 1.4081 1.8668 1.3893 0.0000 -8 2 0 24.2178 0.4270 23.5512 0.0000 -7 2 0 11.0164 0.6027 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