#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:00:52 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180899 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/39/2103903.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_2103903_Fobs loop_ _publ_author_name 'Hashizume, Daisuke' 'Miki, Naoko' 'Yamazaki, Toshiyuki' 'Aoyagi, Yosuke' 'Arisato, Tomokuni' 'Uchiyama, Hiroki' 'Endo, Tadashi' 'Yasui, Masanori' 'Iwasaki, Fujiko' _publ_section_title ; Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 404 _journal_page_last 415 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.029 _cell_angle_beta 98.767 _cell_angle_gamma 78.875 _cell_length_a 9.5437 _cell_length_b 13.2054 _cell_length_c 4.8457 _exptl_crystal_F_000 220.00 _reflns_d_resolution_high 0.7704 _cod_data_source_file lc0061propyl98Ksup19.hkl _cod_data_source_block propyl98K #BEGIN Tags that were not found in dictionaries: _shelx_title propyl98K _shelx_refln_list_code 4 _shelx_f_calc_maximum 86.21 _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 31.73 10.27 0.26 o 2 0 0 1936.77 1961.31 2.59 o 3 0 0 3.33 2.86 0.18 o 4 0 0 245.17 266.82 4.22 o 5 0 0 766.09 835.13 24.57 o 6 0 0 51.82 63.87 1.70 o 7 0 0 131.30 158.36 1.10 o 8 0 0 0.12 0.16 0.37 o 10 0 0 18.51 18.55 0.31 o 11 0 0 48.22 54.96 0.63 o -8 1 0 8.37 6.81 0.31 o -7 1 0 105.54 110.58 5.68 o -6 1 0 30.94 30.76 0.47 o -5 1 0 137.24 135.67 2.46 o 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24.36 1.34 o -2 12 0 55.33 53.28 3.64 o -1 12 0 2.94 3.35 1.26 o 0 12 0 186.81 185.11 11.79 o 1 12 0 3.02 4.27 1.49 o 2 12 0 8.69 8.96 1.05 o 4 12 0 71.98 75.53 5.16 o 5 12 0 10.56 9.22 0.94 o 6 12 0 0.01 -0.10 0.92 o 7 12 0 28.68 25.15 1.10 o 8 12 0 0.05 -0.05 0.16 o -5 13 0 4.42 2.78 0.31 o -4 13 0 25.85 27.69 2.78 o -3 13 0 49.32 57.45 2.65 o -2 13 0 59.20 72.85 1.47 o -1 13 0 8.87 9.09 1.13 o 0 13 0 10.51 11.79 1.13 o 1 13 0 0.91 0.60 0.92 o 2 13 0 38.51 38.04 0.97 o 3 13 0 2.38 1.21 0.79 o 4 13 0 7.85 6.52 2.91 o 5 13 0 16.73 17.19 2.04 o 6 13 0 0.08 0.18 0.60 o 7 13 0 40.43 42.94 2.93 o 8 13 0 20.60 14.62 0.65 o -5 14 0 5.13 4.03 2.57 o -3 14 0 6.35 7.34 1.23 o -2 14 0 27.50 36.65 1.39 o -1 14 0 3.53 1.23 0.81 o 0 14 0 1.52 0.39 1.07 o 1 14 0 0.04 -0.47 0.55 o 2 14 0 2.04 5.53 1.13 o 4 14 0 68.03 77.80 2.91 o 5 14 0 0.03 -0.18 0.52 o 6 14 0 1.75 1.10 0.97 o 7 14 0 7.25 6.65 1.99 o 8 14 0 1.32 1.62 0.39 o -3 15 0 11.56 21.61 1.31 o -1 15 0 4.48 3.80 1.70 o 0 15 0 11.88 14.28 1.18 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