#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011010.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_2011010_Fobs loop_ _publ_author_name 'Kubo, Kanji' 'Kato, Nobuo' 'Mori, Akira' 'Takeshita, Hitoshi' _publ_section_title ; 20-Dicyanomethylene-5,8,11,14-tetraoxa-2,17-dithiabicyclo[16.4.1]tricosa-1(23),18,21-triene and its mercury(II) dichloride complex ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 644 _journal_page_last 646 _journal_volume 56 _journal_year 2000 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 103.808 _cell_angle_beta 113.331 _cell_angle_gamma 76.135 _cell_length_a 10.9470 _cell_length_b 12.1850 _cell_length_c 8.8830 _exptl_crystal_F_000 444.00 _reflns_d_resolution_high .8513 _[local]_cod_data_source_file ja1020Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' JA1020(1) ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 180.18 _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 0 331.95 313.38 1.27 o 2 0 0 190.95 160.31 2.01 o 3 0 0 139.49 126.53 1.44 o 4 0 0 972.73 971.47 13.88 o 5 0 0 26.53 26.89 .56 o 6 0 0 40.77 37.11 .81 o 7 0 0 85.01 87.02 1.55 o 8 0 0 344.64 315.76 4.58 o 9 0 0 20.57 18.83 .46 o 10 0 0 187.21 178.54 2.99 o 11 0 0 .28 -.08 .51 o -11 1 0 30.72 33.37 .69 o -10 1 0 34.55 30.12 .58 o -9 1 0 149.03 142.94 1.93 o -8 1 0 120.71 114.80 4.10 o -7 1 0 812.47 762.21 6.63 o -6 1 0 112.18 101.44 4.77 o -5 1 0 5.45 5.63 .20 o -4 1 0 260.91 263.01 2.57 o -3 1 0 62.43 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