#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/86/2228682.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_2228682_Fobs loop_ _publ_author_name 'Rieth, Thorsten' 'Schollmeyer, Dieter' 'Detert, Heiner' _publ_section_title ; 5-Pentyl-1H-tetrazole ; _journal_coeditor_code BX2337 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o156 _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 93.136 _cell_angle_beta 112.059 _cell_angle_gamma 116.389 _cell_length_a 8.7812 _cell_length_b 9.6770 _cell_length_c 11.6143 _exptl_crystal_F_000 304.00 _reflns_d_resolution_high 0.8206 _[local]_cod_data_source_file bx2337Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tr017 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 181.69 _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 65.32 68.30 5.79 o 2 0 0 33011.51 39817.18 2993.11 o 3 0 0 177.47 165.48 15.27 o 4 0 0 4644.74 4274.65 320.31 o 5 0 0 84.52 84.11 5.50 o 6 0 0 741.81 699.05 69.07 o 7 0 0 16.07 16.21 1.50 o 8 0 0 106.85 103.02 7.57 o -8 1 0 5.84 3.69 0.45 o -7 1 0 4.57 3.73 0.49 o -6 1 0 8.93 9.53 0.58 o -5 1 0 0.16 0.25 0.23 o -4 1 0 6.26 8.49 0.44 o -3 1 0 3.70 4.22 0.25 o -2 1 0 34.97 34.84 0.71 o -1 1 0 12.09 15.39 0.33 o 0 1 0 2.14 4.67 0.14 o 1 1 0 102.05 92.42 1.32 o 2 1 0 0.04 0.09 0.16 o 3 1 0 39.33 44.06 1.14 o 4 1 0 1.49 1.63 0.30 o 5 1 0 30.32 36.35 1.11 o 6 1 0 2.23 3.12 0.40 o 7 1 0 20.43 19.77 0.80 o 8 1 0 0.75 1.24 0.23 o -9 2 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