#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/49/2104943.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_2104943_Fobs loop_ _publ_author_name 'Hammer, Sonja M.' 'Alig, Edith' 'Fink, Lothar' 'Schmidt, Martin U.' _publ_section_title ; Predicted and experimental crystal structures of ethyl-tert-butyl ether ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 155 _journal_page_last 162 _journal_volume 67 _journal_year 2011 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 101.0148(15) _cell_angle_gamma 90 _cell_length_a 14.71704(31) _cell_length_b 7.76462(17) _cell_length_c 6.22813(16) _[local]_cod_data_source_file og5046Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_f_squared_multiplier 1 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' 'x, -y, z' 'x, y, z' 'x+1/2, -y+1/2, z' 'x+1/2, y+1/2, 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 51.94 52.34 68.70 o 1 1 0 11.14 11.14 5.98 o 0 0 1 26.02 26.19 25.57 o 2 0 -1 19.51 20.13 18.62 o 1 -1 -1 88.70 83.58 50.36 o 1 1 1 292.08 296.85 174.30 o 2 0 1 1.13 1.15 0.84 o 3 1 0 25.72 26.22 18.98 o 0 2 0 124.78 130.13 102.08 o 3 -1 -1 42.19 41.59 43.12 o 4 0 0 44.33 42.87 63.21 o 2 2 0 79.79 80.30 46.46 o 4 0 -1 2.65 2.67 0.56 o 0 2 1 44.63 46.42 49.96 o 3 1 1 15.13 14.58 6.46 o 2 -2 -1 30.80 31.87 9.21 o 0 0 2 68.46 74.14 70.63 o 2 0 -2 0.11 0.11 0.07 o 1 -1 -2 0.04 0.04 0.02 o 4 0 1 0.51 0.48 0.37 o 2 2 1 146.11 138.65 68.39 o 5 1 0 10.08 9.93 5.07 o 1 1 2 2.89 2.85 0.33 o 3 -1 -2 13.16 12.52 4.09 o 5 -1 -1 3.43 3.12 1.40 o 4 2 0 5.36 5.33 0.73 o 2 0 2 0.41 0.41 0.04 o 4 0 -2 34.64 36.22 28.62 o 4 -2 -1 0.03 0.03 0.01 o 1 3 0 23.72 25.16 7.15 o 6 0 0 4.74 5.17 0.97 o 6 0 -1 34.74 38.49 36.87 o 0 2 2 0.12 0.13 0.14 o 2 -2 -2 0.00 0.00 0.01 o 1 -3 -1 0.02 0.02 0.01 o 5 1 1 8.70 8.14 3.40 o 1 3 1 46.49 44.22 15.56 o 4 2 1 0.81 0.79 0.14 o 3 3 0 2.05 2.14 0.42 o 3 1 2 17.60 18.49 3.88 o 5 -1 -2 10.77 10.64 6.64 o 3 -3 -1 7.05 6.64 1.69 o 2 2 2 2.55 2.54 0.18 o 4 -2 -2 0.32 0.32 0.03 o 4 0 2 5.87 6.36 0.34 o 6 0 1 14.89 14.72 5.07 o 6 0 -2 0.16 0.16 0.03 o 3 3 1 85.65 84.52 33.53 o 2 0 -3 17.79 18.97 4.45 o 6 2 0 1.78 1.76 0.18 o 6 -2 -1 0.08 0.07 0.02 o 0 0 3 4.41 4.27 0.79 o 7 -1 -1 39.15 39.79 22.58 o 1 -1 -3 0.74 0.77 0.54 o 7 1 0 86.13 88.33 93.89 o 1 -3 -2 7.85 8.05 2.55 o 3 -1 -3 97.56 91.88 33.46 o 0 4 0 33.04 32.84 14.90 o 4 0 -3 0.50 0.49 0.24 o 5 3 0 7.30 7.95 4.45 o 1 3 2 56.02 62.96 82.28 o 3 -3 -2 0.12 0.12 0.02 o 5 -3 -1 16.94 16.03 7.37 o 1 1 3 6.26 6.12 0.39 o 2 4 0 25.51 25.55 4.82 o 4 2 2 3.32 3.33 0.58 o 2 0 3 1.47 1.52 0.23 o 5 1 2 8.88 9.13 1.98 o 6 2 1 0.19 0.19 0.04 o 0 4 1 17.96 17.88 2.44 o 6 -2 -2 0.06 0.06 0.02 o 7 -1 -2 0.05 0.06 0.02 o 8 0 -1 2.52 2.69 0.29 o 2 -2 -3 0.25 0.26 0.03 o 2 -4 -1 1.54 1.54 0.10 o 8 0 0 10.66 10.54 4.66 o 0 2 3 2.84 2.82 1.06 o 7 1 1 2.89 2.96 0.63 o 5 -1 -3 26.76 28.53 12.39 o 5 3 1 5.45 5.27 0.66 o 2 4 1 41.87 39.96 10.15 o 3 3 2 36.47 36.09 8.47 o 6 0 2 4.39 4.54 0.66 o 4 -2 -3 4.51 4.61 0.98 o 5 -3 -2 24.47 24.63 8.00 o 6 0 -3 3.13 3.02 0.66 o 3 1 3 6.68 6.84 0.36 o 4 4 0 1.11 1.13 0.05 o 8 0 -2 2.05 2.16 0.09 o 4 -4 -1 0.20 0.19 0.02 o 2 2 3 9.10 8.75 1.43 o 8 -2 -1 2.77 2.79 0.14 o 8 0 1 14.20 14.64 2.64 o 4 0 3 0.01 0.01 0.01 o 0 4 2 0.15 0.16 0.03 o 8 2 0 0.02 0.02 0.02 o 2 -4 -2 0.30 0.31 0.02 o 7 -3 -1 0.78 0.77 0.06 o 1 -3 -3 13.86 13.14 6.59 o 7 3 0 17.98 17.83 4.19 o 4 4 1 0.44 0.44 0.04 o 9 -1 -1 2.11 2.18 0.15 o 3 -3 -3 12.86 12.44 2.21 o 6 2 2 1.75 1.72 0.10 o 7 -1 -3 1.97 1.94 0.33 o 6 -2 -3 2.62 2.62 0.26 o 9 1 0 14.67 16.27 3.34 o 1 3 3 0.08 0.08 0.01 o 2 4 2 3.42 3.42 0.41 o 8 -2 -2 3.58 3.50 0.38 o 2 0 -4 24.02 23.26 5.54 o 4 -4 -2 0.18 0.17 0.01 o 7 1 2 9.09 9.12 1.62 o 5 3 2 2.04 2.03 0.26 o 1 5 0 1.25 1.25 0.17 o 0 0 4 0.47 0.48 0.05 o 7 -3 -2 3.02 3.12 0.62 o 1 -1 -4 1.23 1.24 0.11 o 9 -1 -2 4.02 3.91 1.56 o 8 2 1 37.21 36.26 16.78 o 4 0 -4 20.23 19.75 4.50 o 4 2 3 1.18 1.15 0.18 o 3 -1 -4 3.64 3.58 0.45 o 6 4 0 0.04 0.04 0.01 o 6 -4 -1 0.24 0.24 0.05 o 7 3 1 10.05 10.10 0.98 o 1 -5 -1 10.87 10.95 0.57 o 5 1 3 2.80 2.82 0.26 o 8 0 -3 0.51 0.52 0.04 o 5 -3 -3 2.16 2.17 0.17 o 1 5 1 35.87 35.95 6.22 o 3 5 0 1.34 1.33 0.09 o 10 0 -1 11.63 11.62 3.27 o 1 1 4 0.34 0.34 0.03 o 9 1 1 5.82 5.85 0.85 o 3 -5 -1 2.01 2.03 0.13 o 3 3 3 2.30 2.33 0.11 o 5 -1 -4 0.18 0.18 0.04 o 2 -2 -4 33.41 31.68 8.98 o 10 0 0 0.20 0.19 0.06 o 2 0 4 1.22 1.23 0.12 o 8 0 2 0.30 0.31 0.04 o 4 4 2 2.15 2.21 0.21 o 6 4 1 0.43 0.43 0.04 o 6 0 3 1.08 1.08 0.11 o 6 -4 -2 0.03 0.03 0.01 o 0 2 4 20.63 21.38 2.43 o 6 0 -4 0.94 0.91 0.09 o 3 5 1 2.97 2.91 0.12 o 2 -4 -3 0.11 0.10 0.01 o 10 0 -2 0.41 0.41 0.03 o 4 -2 -4 4.24 4.29 0.16 o 0 4 3 1.15 1.14 0.07 o 8 -2 -3 0.18 0.18 0.02 o 1 -5 -2 0.25 0.25 0.03 o 9 -3 -1 0.26 0.26 0.02 o 9 -1 -3 0.16 0.17 0.67 o 10 -2 -1 0.28 0.28 0.03 o 4 -4 -3 1.61 1.61 0.10 o 7 -3 -3 2.25 2.24 0.13 o 5 5 0 2.35 2.34 0.14 o 1 5 2 1.90 1.90 0.08 o 9 3 0 39.01 39.85 9.98 o 3 -5 -2 2.86 2.86 0.50 o 5 -5 -1 0.60 0.60 0.08 o 3 1 4 0.00 0.00 0.01 o 10 2 0 2.26 2.27 0.10 o 2 2 4 0.24 0.24 0.03 o 10 0 1 2.65 2.65 0.11 o 8 2 2 3.18 3.18 0.14 o 2 4 3 5.22 5.22 0.47 o 7 3 2 1.97 1.97 0.14 o 6 2 3 1.03 1.03 0.05 o 7 -1 -4 1.59 1.59 0.26 o