#------------------------------------------------------------------------------ #$Date: 2013-03-10 17:00:37 +0200 (Sun, 10 Mar 2013) $ #$Revision: 75609 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/73/2237304.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_2237304_Fobs loop_ _publ_author_name 'Kafka, Stanislav' 'Pevec, Andrej' 'Proisl, Karel' 'Kimmel, Roman' 'Ko\H)-one ; _journal_coeditor_code FY2079 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o231 _journal_volume 69 _journal_year 2013 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.632 _cell_angle_gamma 90.000 _cell_length_a 6.1787 _cell_length_b 8.2696 _cell_length_c 12.3665 _exptl_crystal_F_000 264.00 _reflns_d_resolution_high 0.7719 _[local]_cod_data_source_file fy2079Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k2244 in P 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 46.98 _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+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 53.87 42.87 1.37 o 3 0 0 1292.76 1345.69 18.82 o 4 0 0 230.27 269.80 4.08 o 5 0 0 13.26 12.30 0.55 o 6 0 0 5.92 7.12 0.57 o 7 0 0 35.35 31.50 1.10 o 2 1 0 50.68 49.16 0.72 o 3 1 0 78.49 86.12 1.06 o 4 1 0 95.32 101.63 1.29 o 5 1 0 20.26 19.71 0.69 o 6 1 0 11.32 11.35 0.62 o 7 1 0 3.52 3.69 0.78 o 2 2 0 977.25 952.29 9.39 o 3 2 0 269.59 297.85 3.11 o 4 2 0 190.63 200.91 2.80 o 5 2 0 13.14 14.85 0.45 o 6 2 0 10.65 10.59 1.33 o 7 2 0 7.32 7.19 0.67 o 1 3 0 215.34 199.43 2.70 o 2 3 0 169.63 167.31 1.76 o 3 3 0 4.65 4.37 0.22 o 4 3 0 8.86 8.54 0.59 o 5 3 0 44.26 43.48 0.75 o 6 3 0 1.11 0.87 0.54 o 7 3 0 0.73 0.64 1.18 o 0 4 0 51.20 43.10 0.82 o 1 4 0 185.18 196.31 2.81 o 2 4 0 719.53 741.56 7.83 o 3 4 0 45.31 50.47 0.68 o 4 4 0 15.85 16.05 0.40 o 5 4 0 1.32 1.31 0.36 o 6 4 0 1.44 1.25 0.32 o 7 4 0 0.49 1.37 0.52 o 1 5 0 107.99 104.76 1.45 o 2 5 0 28.20 27.73 0.53 o 3 5 0 6.08 5.45 0.29 o 4 5 0 17.34 16.45 0.36 o 5 5 0 4.23 4.35 0.55 o 6 5 0 4.37 4.57 0.75 o 0 6 0 10.93 13.52 1.65 o 1 6 0 6.98 6.94 0.41 o 2 6 0 6.65 6.86 0.56 o 3 6 0 12.61 12.07 0.34 o 4 6 0 0.78 1.09 0.25 o 5 6 0 4.99 5.82 0.39 o 6 6 0 0.39 0.34 0.60 o 1 7 0 2.35 2.24 0.30 o 2 7 0 5.16 4.65 0.34 o 3 7 0 5.02 5.56 0.38 o 4 7 0 1.28 1.45 0.27 o 5 7 0 4.86 3.82 0.70 o 0 8 0 16.42 16.33 0.78 o 1 8 0 4.22 4.50 0.25 o 2 8 0 8.38 8.24 0.38 o 3 8 0 0.36 0.46 0.32 o 4 8 0 1.20 1.29 0.44 o 5 8 0 0.00 -0.91 0.91 o 1 9 0 1.51 0.76 0.46 o 2 9 0 0.19 -0.08 0.44 o 3 9 0 4.08 3.55 0.53 o 4 9 0 2.30 3.42 0.89 o 0 10 0 2.64 2.18 0.72 o 1 10 0 7.64 8.62 0.57 o 2 10 0 0.98 0.99 0.61 o -7 0 1 8.09 7.01 0.55 o -6 0 1 1.49 2.41 0.49 o -5 0 1 11.74 14.73 0.63 o -4 0 1 146.76 160.70 2.47 o -3 0 1 2.37 3.68 0.44 o -2 0 1 513.99 463.06 7.29 o 2 0 1 107.69 105.09 1.67 o 3 0 1 352.29 379.92 5.51 o 4 0 1 71.80 70.40 1.29 o 5 0 1 9.73 9.85 0.55 o 6 0 1 18.41 18.11 0.85 o 7 0 1 4.73 4.29 0.99 o -7 1 1 0.67 1.04 0.43 o -6 1 1 2.46 2.25 0.61 o -5 1 1 7.00 7.11 0.85 o -4 1 1 32.43 33.54 0.60 o -3 1 1 32.49 30.68 0.49 o -2 1 1 80.75 81.49 0.96 o 2 1 1 7.73 8.18 0.27 o 3 1 1 248.17 274.80 2.88 o 4 1 1 18.66 19.01 0.43 o 5 1 1 13.01 13.09 0.39 o 6 1 1 12.42 12.05 0.86 o 7 1 1 3.75 3.25 0.75 o -7 2 1 1.05 0.17 0.69 o -6 2 1 11.33 11.57 1.05 o -5 2 1 19.68 20.75 0.62 o -4 2 1 59.01 59.83 0.90 o -3 2 1 10.08 7.24 0.50 o -2 2 1 536.19 522.10 4.75 o 1 2 1 1408.29 1258.66 39.40 o 2 2 1 568.59 587.16 5.91 o 3 2 1 332.13 358.94 3.94 o 4 2 1 57.76 58.42 2.23 o 5 2 1 28.95 27.54 0.59 o 6 2 1 26.19 23.77 1.34 o 7 2 1 0.32 0.74 0.81 o -7 3 1 0.95 1.85 0.90 o -6 3 1 0.20 0.11 0.33 o -5 3 1 38.21 36.84 0.61 o -4 3 1 7.50 7.08 0.33 o -3 3 1 2.46 2.55 0.32 o -2 3 1 242.63 238.81 2.62 o -1 3 1 107.73 106.35 1.67 o 0 3 1 646.74 587.32 6.67 o 1 3 1 219.86 232.24 6.86 o 2 3 1 152.83 166.19 2.20 o 3 3 1 0.17 0.29 0.36 o 4 3 1 33.44 35.79 0.95 o 5 3 1 5.10 2.94 0.78 o 6 3 1 1.89 1.39 0.56 o 7 3 1 0.44 0.58 0.49 o -7 4 1 0.09 2.19 0.99 o -6 4 1 20.09 19.34 0.73 o -5 4 1 40.68 39.02 0.86 o -4 4 1 65.68 66.94 1.58 o -3 4 1 69.55 71.88 0.90 o -2 4 1 1350.63 1331.22 32.86 o -1 4 1 607.45 602.34 10.16 o 0 4 1 9.30 8.47 0.24 o 1 4 1 280.67 299.41 3.26 o 2 4 1 128.06 146.28 2.23 o 3 4 1 59.55 65.29 1.39 o 4 4 1 18.83 16.40 0.39 o 5 4 1 22.98 17.82 1.39 o 6 4 1 5.90 4.70 0.42 o 7 4 1 1.09 1.89 0.49 o -7 5 1 0.17 0.17 0.82 o -6 5 1 0.75 0.87 0.71 o -5 5 1 1.65 1.89 0.38 o -4 5 1 25.83 26.51 0.54 o -3 5 1 56.90 57.91 1.08 o -2 5 1 28.84 29.35 1.36 o -1 5 1 161.02 159.37 3.38 o 0 5 1 13.67 13.04 0.25 o 1 5 1 54.09 59.40 0.90 o 2 5 1 26.88 30.80 0.48 o 3 5 1 3.08 3.06 0.32 o 4 5 1 4.10 3.54 0.27 o 5 5 1 4.20 3.68 0.33 o 6 5 1 0.20 0.54 0.43 o -6 6 1 5.49 5.24 1.42 o -5 6 1 1.47 0.45 0.51 o -4 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