#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/21/2222123.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_2222123_Fobs loop_ _publ_author_name 'Li, Chen-Yu' 'Lin, Chia-Her' 'Ko, Bao-Tsan' _publ_section_title ; Bis[\m-2-(2H-benzotriazol-2-yl)-4-methylphenolato]bis[dimethylaluminium(III)] ; _journal_coeditor_code RK2147 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m670 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 112.517 _cell_angle_beta 94.824 _cell_angle_gamma 109.574 _cell_length_a 7.4220 _cell_length_b 9.7120 _cell_length_c 11.6331 _exptl_crystal_F_000 296.00 _reflns_d_resolution_high 0.7519 _[local]_cod_data_source_file rk2147Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' YU6_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 95.69 _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 2952.08 2888.40 17.17 o 2 0 0 5030.96 5172.56 36.69 o 3 0 0 0.05 1.21 0.11 o 4 0 0 47.32 48.91 0.62 o 5 0 0 0.55 0.90 0.17 o 6 0 0 20.64 20.76 0.59 o 7 0 0 51.45 53.93 1.19 o 8 0 0 33.47 38.54 1.32 o -9 1 0 20.36 19.32 1.55 o -8 1 0 36.30 36.81 1.82 o -7 1 0 0.47 1.02 0.57 o -6 1 0 0.03 0.08 0.22 o -5 1 0 2.77 3.11 0.20 o -4 1 0 163.64 159.74 1.38 o -3 1 0 1131.73 1194.48 8.10 o -2 1 0 9155.88 8901.95 67.48 o -1 1 0 3164.67 3055.49 19.93 o 0 1 0 2615.48 2558.56 23.18 o 1 1 0 88.61 98.83 1.14 o 2 1 0 9.52 12.00 0.17 o 3 1 0 2.31 0.88 0.13 o 4 1 0 1.39 1.01 0.15 o 5 1 0 75.43 72.58 0.97 o 6 1 0 34.36 33.59 0.74 o 7 1 0 14.15 14.73 0.74 o 8 1 0 11.44 14.06 0.87 o -9 2 0 6.93 8.20 1.09 o -8 2 0 7.16 8.02 1.00 o -7 2 0 1.42 1.38 0.36 o -6 2 0 185.93 185.62 2.20 o -5 2 0 213.26 216.39 1.96 o -4 2 0 140.94 142.15 1.32 o -3 2 0 508.02 515.60 3.63 o -2 2 0 500.03 554.31 4.06 o -1 2 0 33.85 37.97 0.29 o 0 2 0 1495.84 1546.46 11.92 o 1 2 0 1.16 1.87 0.09 o 2 2 0 2.54 3.90 0.12 o 3 2 0 0.02 0.08 0.07 o 4 2 0 130.24 140.88 1.19 o 5 2 0 56.59 55.77 0.75 o 6 2 0 10.60 10.24 0.53 o 7 2 0 4.76 4.92 0.45 o 8 2 0 18.00 19.59 1.46 o -9 3 0 0.46 -0.27 0.64 o -8 3 0 0.00 -0.36 0.64 o -7 3 0 5.81 5.00 1.91 o -6 3 0 0.38 -0.22 0.22 o -5 3 0 42.70 39.01 0.61 o -4 3 0 206.58 206.26 1.67 o -3 3 0 36.62 32.45 0.44 o -2 3 0 53.81 44.10 0.38 o -1 3 0 17.24 10.48 0.29 o 0 3 0 241.44 243.23 1.80 o 1 3 0 402.12 459.43 4.84 o 2 3 0 225.27 239.99 2.28 o 3 3 0 276.73 276.41 2.64 o 4 3 0 15.79 16.36 0.37 o 5 3 0 19.97 20.94 0.50 o 6 3 0 41.50 41.97 1.37 o 7 3 0 59.84 64.72 1.61 o -9 4 0 12.47 8.93 1.18 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301.00 2.47 o 1 -7 1 15.42 15.71 0.32 o 2 -7 1 238.04 236.27 1.93 o 3 -7 1 193.21 185.35 1.73 o 4 -7 1 1.68 2.27 0.23 o 5 -7 1 21.28 17.10 0.76 o 6 -7 1 2.07 2.02 0.35 o 7 -7 1 0.13 -0.39 0.39 o 8 -7 1 5.02 4.26 0.61 o 9 -7 1 13.43 13.40 1.37 o -6 -6 1 5.26 4.91 0.55 o -5 -6 1 16.29 16.31 0.67 o -4 -6 1 28.32 27.65 1.18 o -3 -6 1 91.99 89.70 1.20 o -2 -6 1 151.71 138.71 1.58 o -1 -6 1 184.98 180.39 1.66 o 0 -6 1 645.63 594.50 4.66 o 1 -6 1 31.40 28.52 0.35 o 2 -6 1 156.06 174.58 1.47 o 3 -6 1 250.88 259.13 2.28 o 4 -6 1 97.49 94.21 1.05 o 5 -6 1 73.98 71.71 1.09 o 6 -6 1 0.00 0.06 0.26 o 7 -6 1 24.82 24.71 1.22 o 8 -6 1 25.74 26.37 0.95 o 9 -6 1 2.25 0.91 0.82 o -6 -5 1 15.20 13.90 0.71 o -5 -5 1 29.72 29.49 0.66 o -4 -5 1 36.58 38.79 0.71 o -3 -5 1 281.53 264.59 2.79 o -2 -5 1 259.20 269.09 3.65 o -1 -5 1 37.24 37.06 0.64 o 0 -5 1 74.28 58.54 0.55 o 1 -5 1 678.86 790.47 4.94 o 2 -5 1 65.63 68.24 0.63 o 3 -5 1 168.93 170.73 1.41 o 4 -5 1 51.37 47.16 0.66 o 5 -5 1 39.58 37.36 0.69 o 6 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