#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:10:25 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180826 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/57/2015773.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_2015773_Fobs loop_ _publ_author_name 'Ejsmont, Krzysztof' 'Gajda, Roman' 'Makowski, Maciej' _publ_section_title ; Conformation of tert-butoxycarbonylglycyl-dehydroalanyl-glycine methyl ester in the crystalline state and calculated in the gas phase ; _journal_coeditor_code AV3051 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o80 _journal_page_last o83 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 110.158 _cell_angle_beta 98.428 _cell_angle_gamma 100.631 _cell_length_a 8.6343 _cell_length_b 8.7713 _cell_length_c 11.2379 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file av3051Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 27_1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 104.23 _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 2 0 0 52.97 44.71 1.23 o 3 0 0 318.93 282.57 3.60 o 4 0 0 0.29 0.36 0.18 o 5 0 0 244.98 237.75 3.27 o 6 0 0 152.35 161.03 2.28 o 7 0 0 232.93 231.24 2.62 o 8 0 0 549.02 583.28 8.07 o 9 0 0 61.43 59.14 1.74 o 10 0 0 9.91 9.40 1.48 o -10 1 0 0.04 0.15 0.69 o -9 1 0 531.17 600.69 5.57 o -8 1 0 150.51 158.84 1.87 o -7 1 0 157.40 164.24 1.51 o -6 1 0 61.97 56.55 0.88 o -5 1 0 5.04 4.52 0.39 o -4 1 0 2204.21 2266.11 20.77 o -3 1 0 257.99 277.13 1.58 o -2 1 0 3765.20 3838.70 34.72 o 1 1 0 6830.87 6684.16 182.95 o 2 1 0 1936.73 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