#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/34/2203452.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_2203452_Fobs loop_ _publ_author_name 'He, Donghong' 'Xu, Shihai' 'Lian, Zhaoxun' 'Zeng, Xiangchao' 'Guo, Shuhao' 'Liao, Xiaojian' _publ_section_title ; 1,4-Bis(benzyloxy)benzene ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o711 _journal_page_last o712 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.622 _cell_angle_gamma 90.000 _cell_length_a 17.5650 _cell_length_b 5.6820 _cell_length_c 7.8040 _exptl_crystal_F_000 308.00 _reflns_d_resolution_high 0.7826 _[local]_cod_data_source_file lh6174Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' alian in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 130.39 _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+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 0 467.97 -0.10 0.10 o 2 0 0 238.85 220.97 5.15 o 3 0 0 2044.32 2162.33 31.40 o 4 0 0 609.38 600.14 12.91 o 5 0 0 299.90 296.99 4.74 o 6 0 0 0.08 0.00 0.37 o 7 0 0 286.71 316.48 4.18 o 8 0 0 546.99 645.55 11.45 o 9 0 0 1661.62 1970.11 23.48 o 10 0 0 290.64 336.14 4.60 o 11 0 0 16.10 17.83 0.81 o 12 0 0 210.62 209.48 3.25 o 13 0 0 111.25 97.26 2.47 o 14 0 0 0.10 0.34 1.55 o 15 0 0 54.43 53.72 3.37 o 16 0 0 169.56 179.14 6.68 o 17 0 0 19.61 21.37 2.91 o 18 0 0 12.96 11.89 2.37 o 19 0 0 0.06 1.03 1.98 o 20 0 0 2.53 5.47 2.27 o 21 0 0 2.34 2.09 2.28 o 22 0 0 14.01 13.47 3.24 o 1 1 0 246.65 234.10 2.11 o 2 1 0 8.44 7.88 0.23 o 3 1 0 38.59 38.02 0.54 o 4 1 0 405.76 380.62 5.20 o 5 1 0 37.89 38.67 0.66 o 6 1 0 23.88 19.63 0.61 o 7 1 0 274.20 307.35 3.45 o 8 1 0 58.76 70.65 0.98 o 9 1 0 151.67 153.83 1.68 o 10 1 0 116.87 126.12 1.48 o 11 1 0 47.82 49.86 1.23 o 12 1 0 3.56 3.91 0.66 o 13 1 0 451.51 444.84 5.56 o 14 1 0 0.53 0.79 0.89 o 15 1 0 51.51 53.93 1.81 o 16 1 0 128.29 112.70 3.53 o 17 1 0 6.71 5.18 1.35 o 18 1 0 2.13 3.04 1.39 o 19 1 0 5.85 5.82 1.70 o 20 1 0 2.05 2.04 1.64 o 21 1 0 4.22 9.18 2.23 o 22 1 0 5.01 2.62 2.15 o 0 2 0 73.33 78.13 1.79 o 1 2 0 81.48 86.77 2.35 o 2 2 0 15.47 16.33 0.41 o 3 2 0 1862.23 1992.24 18.06 o 4 2 0 97.45 89.33 1.12 o 5 2 0 82.49 91.48 1.10 o 6 2 0 436.06 492.56 4.95 o 7 2 0 449.57 476.78 4.84 o 8 2 0 16.50 17.70 0.58 o 9 2 0 172.92 204.51 2.45 o 10 2 0 1.82 0.71 0.65 o 11 2 0 24.31 19.66 0.89 o 12 2 0 181.56 177.89 2.82 o 13 2 0 151.08 148.97 2.58 o 14 2 0 211.90 226.18 3.49 o 15 2 0 8.22 11.07 1.81 o 16 2 0 6.80 8.75 1.43 o 17 2 0 7.19 7.17 2.10 o 18 2 0 11.02 10.79 2.90 o 19 2 0 15.37 19.72 6.82 o 20 2 0 1.18 0.21 1.60 o 21 2 0 7.34 10.84 5.94 o 1 3 0 4.93 4.24 0.39 o 2 3 0 13.50 13.10 0.50 o 3 3 0 91.77 94.47 1.23 o 4 3 0 1.61 0.83 0.28 o 5 3 0 30.59 30.89 0.66 o 6 3 0 49.97 48.10 0.83 o 7 3 0 51.14 60.24 1.11 o 8 3 0 17.74 17.27 0.78 o 9 3 0 25.35 23.84 0.96 o 10 3 0 58.14 60.42 1.80 o 11 3 0 0.13 0.64 0.61 o 12 3 0 52.39 46.35 1.38 o 13 3 0 0.34 0.30 0.72 o 14 3 0 8.70 8.89 1.00 o 15 3 0 13.07 14.00 1.72 o 16 3 0 0.17 -0.05 0.89 o 17 3 0 1.07 0.30 0.95 o 18 3 0 0.08 1.47 1.08 o 19 3 0 1.40 4.73 1.88 o 20 3 0 0.74 3.90 1.90 o 0 4 0 0.07 -0.32 0.65 o 1 4 0 27.25 28.30 0.92 o 2 4 0 30.31 31.89 0.97 o 3 4 0 10.93 13.79 0.74 o 4 4 0 117.55 125.19 1.85 o 5 4 0 39.96 40.33 0.98 o 6 4 0 17.02 17.68 1.15 o 7 4 0 21.00 19.90 1.07 o 8 4 0 8.74 6.56 0.92 o 9 4 0 45.12 50.51 1.65 o 10 4 0 47.13 47.93 1.65 o 11 4 0 19.92 22.34 1.37 o 12 4 0 59.49 63.84 2.00 o 13 4 0 84.11 79.42 2.31 o 14 4 0 18.43 22.11 3.38 o 15 4 0 1.40 2.50 1.25 o 16 4 0 0.29 -1.12 1.12 o 17 4 0 13.61 19.88 2.38 o 18 4 0 1.71 0.72 2.30 o 1 5 0 0.44 0.85 0.65 o 2 5 0 19.03 21.44 1.05 o 3 5 0 45.35 51.10 1.26 o 4 5 0 145.01 148.42 2.57 o 5 5 0 22.17 21.20 1.24 o 6 5 0 24.56 23.84 2.43 o 7 5 0 4.68 2.48 1.98 o 8 5 0 10.90 8.55 1.96 o 9 5 0 6.84 5.96 1.40 o 10 5 0 11.95 14.05 1.70 o 11 5 0 0.63 -1.18 1.18 o 12 5 0 0.60 0.58 1.36 o 13 5 0 25.72 29.16 3.60 o 14 5 0 1.67 0.47 1.45 o 15 5 0 3.10 3.66 1.66 o 16 5 0 0.00 1.91 1.80 o 0 6 0 84.63 83.00 3.28 o 1 6 0 51.70 52.71 1.57 o 2 6 0 30.27 32.18 1.33 o 3 6 0 0.22 -0.83 0.95 o 4 6 0 7.36 4.70 1.16 o 5 6 0 12.16 13.09 2.27 o 6 6 0 3.44 3.51 1.76 o 7 6 0 10.74 8.77 1.65 o 8 6 0 15.38 15.97 4.00 o 9 6 0 15.54 17.56 4.38 o 10 6 0 1.04 1.56 1.61 o 11 6 0 0.24 0.30 1.62 o 12 6 0 1.42 1.75 1.57 o 1 7 0 0.90 -0.25 3.21 o 2 7 0 0.00 -1.43 1.43 o 3 7 0 2.10 1.71 1.37 o 4 7 0 0.08 0.49 1.32 o 5 7 0 0.72 -0.17 1.42 o -22 1 1 0.64 3.24 1.89 o -21 1 1 2.18 1.30 1.62 o -20 1 1 4.21 7.71 1.76 o -19 1 1 2.05 2.53 1.37 o -18 1 1 9.96 7.34 1.43 o -17 1 1 22.83 17.21 1.77 o -16 1 1 75.77 76.98 2.13 o -15 1 1 22.55 23.51 1.05 o -14 1 1 127.42 130.90 2.74 o -13 1 1 0.08 0.27 0.48 o -12 1 1 22.23 22.60 0.76 o -11 1 1 0.61 -0.16 0.42 o -10 1 1 14.92 13.04 0.57 o -9 1 1 332.99 382.80 7.11 o -8 1 1 1063.31 1181.57 11.16 o -7 1 1 326.97 338.57 3.54 o -6 1 1 27.70 30.01 0.64 o -5 1 1 19.78 22.83 0.54 o -4 1 1 33.99 32.21 0.72 o -3 1 1 229.61 227.48 2.51 o -2 1 1 596.51 609.61 8.55 o -1 1 1 869.43 898.22 19.07 o 0 1 1 7419.57 7701.04 177.73 o 1 1 1 8575.67 9517.79 111.26 o 2 1 1 126.67 126.31 1.82 o 3 1 1 55.97 61.33 0.89 o 4 1 1 755.90 767.72 9.58 o 5 1 1 176.33 189.64 3.81 o 6 1 1 113.33 121.60 2.05 o 7 1 1 2.37 0.93 0.44 o 8 1 1 217.71 224.21 4.29 o 9 1 1 569.87 611.77 10.02 o 10 1 1 273.88 293.34 4.47 o 11 1 1 43.36 43.03 1.86 o 12 1 1 277.31 271.95 4.37 o 13 1 1 98.69 105.75 2.02 o 14 1 1 8.52 10.31 1.71 o 15 1 1 110.31 108.28 2.64 o 16 1 1 10.84 12.99 1.77 o 17 1 1 20.91 20.83 2.14 o 18 1 1 4.76 4.29 1.49 o 19 1 1 0.22 1.28 1.41 o 20 1 1 2.76 1.41 1.68 o 21 1 1 19.42 27.67 3.27 o -21 2 1 8.42 14.14 2.96 o -20 2 1 0.29 0.62 1.59 o -19 2 1 0.28 0.90 1.92 o -18 2 1 10.52 10.68 1.37 o -17 2 1 5.79 5.46 1.08 o -16 2 1 79.40 70.96 1.82 o -15 2 1 15.08 16.26 1.53 o -14 2 1 207.88 207.94 3.29 o -13 2 1 42.50 39.29 1.27 o -12 2 1 114.91 111.52 2.09 o -11 2 1 12.73 12.51 0.69 o -10 2 1 0.00 -0.39 0.39 o -9 2 1 47.36 44.95 0.95 o -8 2 1 1.23 0.64 0.34 o -7 2 1 52.60 54.49 0.98 o -6 2 1 74.67 71.45 0.95 o -5 2 1 243.95 258.05 2.53 o -4 2 1 1.63 2.20 0.27 o -3 2 1 125.27 121.36 1.48 o -2 2 1 65.51 66.28 1.28 o -1 2 1 829.34 863.74 10.27 o 0 2 1 58.57 61.19 1.24 o 1 2 1 32.77 31.28 0.62 o 2 2 1 163.86 179.50 1.81 o 3 2 1 0.00 -0.20 0.20 o 4 2 1 94.59 105.04 1.31 o 5 2 1 171.70 180.40 2.28 o 6 2 1 1.02 0.91 0.27 o 7 2 1 0.13 -0.01 0.44 o 8 2 1 34.30 31.03 1.06 o 9 2 1 0.08 0.26 0.55 o 10 2 1 0.03 -0.10 0.59 o 11 2 1 56.42 60.67 1.47 o 12 2 1 23.73 21.03 1.05 o 13 2 1 160.11 159.81 2.75 o 14 2 1 99.59 98.78 2.10 o 15 2 1 9.69 8.52 0.95 o 16 2 1 1.68 1.08 0.82 o 17 2 1 19.52 13.58 2.40 o 18 2 1 10.25 10.66 3.21 o 19 2 1 3.31 6.84 3.77 o 20 2 1 0.75 0.56 1.70 o -20 3 1 11.45 14.99 3.50 o -19 3 1 4.54 4.16 2.46 o -18 3 1 7.44 8.03 1.47 o -17 3 1 8.52 13.09 2.33 o -16 3 1 0.15 0.22 0.85 o -15 3 1 0.31 -0.57 0.78 o -14 3 1 151.79 162.44 3.30 o -13 3 1 260.44 264.95 5.47 o -12 3 1 296.62 300.37 5.88 o -11 3 1 184.80 181.11 2.91 o -10 3 1 63.74 61.20 1.47 o -9 3 1 0.00 0.29 0.43 o -8 3 1 8.04 4.30 0.91 o -7 3 1 49.19 51.02 1.03 o -6 3 1 3.83 3.02 0.43 o -5 3 1 424.00 447.15 3.90 o -4 3 1 94.49 92.42 1.22 o -3 3 1 617.25 653.53 8.32 o -2 3 1 317.66 353.45 4.17 o -1 3 1 380.84 412.61 4.75 o 0 3 1 10.98 14.32 0.62 o 1 3 1 156.47 164.22 2.02 o 2 3 1 4.12 4.84 0.41 o 3 3 1 184.12 185.35 1.87 o 4 3 1 219.37 233.55 2.27 o 5 3 1 41.89 44.55 0.80 o 6 3 1 57.83 72.70 1.23 o 7 3 1 0.01 -0.22 0.45 o 8 3 1 1.14 0.76 0.53 o 9 3 1 1.83 1.84 0.57 o 10 3 1 0.02 -0.56 0.56 o 11 3 1 0.00 -0.54 0.61 o 12 3 1 2.79 3.92 0.77 o 13 3 1 88.20 92.21 2.06 o 14 3 1 168.51 171.84 3.07 o 15 3 1 0.01 0.79 0.84 o 16 3 1 3.24 2.60 1.15 o 17 3 1 2.21 3.10 1.23 o 18 3 1 33.72 36.45 1.90 o 19 3 1 2.06 2.63 3.76 o -18 4 1 1.16 -0.18 1.32 o -17 4 1 1.96 1.62 1.24 o -16 4 1 2.85 0.86 1.20 o -15 4 1 8.70 6.38 1.30 o -14 4 1 2.56 2.10 1.06 o -13 4 1 35.86 33.73 1.59 o -12 4 1 0.69 2.13 0.94 o -11 4 1 65.83 68.22 2.04 o -10 4 1 71.45 72.75 2.06 o -9 4 1 2.29 2.10 0.85 o -8 4 1 31.73 31.83 1.34 o -7 4 1 48.00 48.29 1.47 o -6 4 1 9.39 7.76 0.98 o -5 4 1 0.02 -0.17 0.43 o -4 4 1 57.69 57.23 1.18 o -3 4 1 1.35 1.76 0.48 o -2 4 1 58.59 65.23 1.40 o -1 4 1 87.57 80.18 1.56 o 0 4 1 33.88 33.05 1.21 o 1 4 1 2.34 2.34 0.60 o 2 4 1 106.12 112.31 1.57 o 3 4 1 50.47 49.98 1.00 o 4 4 1 2.25 2.51 0.45 o 5 4 1 263.74 250.41 3.10 o 6 4 1 2.78 4.41 0.79 o 7 4 1 0.01 -0.21 0.63 o 8 4 1 73.83 68.26 1.86 o 9 4 1 0.01 -0.21 0.72 o 10 4 1 0.57 -0.03 0.75 o 11 4 1 90.51 87.54 2.85 o 12 4 1 3.25 0.53 0.93 o 13 4 1 22.81 22.10 1.91 o 14 4 1 48.44 48.84 1.91 o 15 4 1 13.55 18.26 2.42 o 16 4 1 16.20 16.61 3.24 o 17 4 1 0.32 0.73 1.31 o 18 4 1 6.36 8.87 1.68 o -16 5 1 2.91 3.36 1.73 o -15 5 1 3.88 6.55 1.75 o -14 5 1 9.52 7.33 1.72 o -13 5 1 1.84 2.04 1.40 o -12 5 1 3.25 1.43 1.39 o -11 5 1 5.48 3.26 1.90 o -10 5 1 42.84 42.01 2.16 o -9 5 1 13.86 14.19 1.70 o -8 5 1 0.02 0.34 1.12 o -7 5 1 30.70 30.81 2.06 o -6 5 1 1.55 1.20 0.86 o -5 5 1 34.04 32.51 1.21 o -4 5 1 13.61 14.79 1.03 o -3 5 1 4.66 4.04 0.68 o -2 5 1 50.74 57.40 1.46 o -1 5 1 63.41 64.69 1.57 o 0 5 1 138.85 141.27 2.86 o 1 5 1 71.59 69.16 1.60 o 2 5 1 11.28 14.69 0.89 o 3 5 1 60.89 65.02 1.40 o 4 5 1 2.48 2.44 0.88 o 5 5 1 48.76 46.11 1.70 o 6 5 1 39.95 36.39 1.91 o 7 5 1 1.95 0.45 1.11 o 8 5 1 83.78 78.26 2.78 o 9 5 1 1.58 -0.78 1.36 o 10 5 1 0.04 -0.13 1.17 o 11 5 1 21.13 23.94 3.18 o 12 5 1 0.59 1.07 1.31 o 13 5 1 9.63 8.41 1.70 o 14 5 1 4.19 3.84 1.62 o 15 5 1 0.07 0.23 1.63 o -12 6 1 0.68 -1.21 1.53 o -11 6 1 0.46 0.20 1.53 o -10 6 1 2.65 2.41 1.74 o -9 6 1 0.50 0.08 1.45 o -8 6 1 4.56 4.62 1.55 o -7 6 1 5.76 4.80 1.48 o -6 6 1 1.65 1.82 1.43 o -5 6 1 17.75 14.58 1.75 o -4 6 1 55.88 58.64 2.05 o -3 6 1 2.50 3.49 0.94 o -2 6 1 19.40 20.83 2.33 o -1 6 1 0.08 0.27 0.83 o 0 6 1 0.08 0.39 0.85 o 1 6 1 1.65 2.87 0.78 o 2 6 1 1.92 2.63 1.06 o 3 6 1 18.93 23.47 2.35 o 4 6 1 0.78 0.62 1.03 o 5 6 1 15.04 18.75 1.55 o 6 6 1 0.17 1.19 1.62 o 7 6 1 2.54 1.75 1.32 o 8 6 1 7.12 6.18 1.97 o 9 6 1 1.22 0.84 1.49 o 10 6 1 0.79 0.79 1.55 o 11 6 1 0.12 -0.93 1.64 o 12 6 1 6.58 7.23 1.91 o -5 7 1 0.32 -0.07 1.39 o -4 7 1 0.00 -0.03 1.29 o -3 7 1 4.81 2.35 1.38 o -2 7 1 0.46 0.98 1.33 o -1 7 1 4.52 4.69 1.61 o 0 7 1 2.28 2.64 1.54 o 1 7 1 3.77 2.10 1.55 o 2 7 1 9.22 9.50 2.86 o 3 7 1 4.79 3.69 1.40 o 4 7 1 9.51 10.28 2.13 o 5 7 1 0.87 -1.59 2.16 o -22 0 2 9.89 13.78 3.40 o -21 0 2 16.50 26.16 3.50 o -20 0 2 1.33 1.13 2.12 o -19 0 2 0.20 0.63 1.92 o -18 0 2 0.02 -0.34 1.57 o -17 0 2 110.76 93.00 4.54 o -16 0 2 149.33 118.15 3.14 o -15 0 2 40.17 36.74 1.99 o -14 0 2 4.48 4.59 0.95 o -13 0 2 0.09 -0.72 0.72 o -12 0 2 3.50 3.41 0.64 o -11 0 2 200.59 223.49 3.43 o -10 0 2 217.36 225.40 4.39 o -9 0 2 45.25 45.34 1.13 o -8 0 2 2199.29 2496.54 29.61 o -7 0 2 404.72 446.07 6.25 o -6 0 2 260.59 271.23 3.72 o -5 0 2 18.43 18.97 0.91 o -4 0 2 66.41 64.08 1.48 o -3 0 2 821.95 828.67 16.65 o -2 0 2 2521.14 2692.76 52.17 o -1 0 2 59.95 57.00 1.72 o 0 0 2 10.05 9.46 0.73 o 1 0 2 17000.77 21552.71 309.65 o 2 0 2 704.90 691.18 10.43 o 3 0 2 54.24 53.53 1.25 o 4 0 2 986.05 989.32 14.61 o 5 0 2 99.21 88.13 2.79 o 6 0 2 144.91 140.86 2.64 o 7 0 2 0.37 0.11 0.44 o 8 0 2 95.42 90.13 2.01 o 9 0 2 105.63 108.84 2.35 o 10 0 2 63.99 66.50 1.77 o 11 0 2 247.80 250.93 7.72 o 12 0 2 45.25 44.00 3.00 o 13 0 2 1072.86 1079.98 25.98 o 14 0 2 43.95 36.73 2.88 o 15 0 2 6.81 4.70 1.86 o 16 0 2 83.97 84.05 4.57 o 17 0 2 37.19 36.92 3.15 o 18 0 2 0.26 2.33 2.03 o 19 0 2 0.64 -2.00 2.00 o 20 0 2 4.13 2.16 2.58 o 21 0 2 8.47 13.11 3.36 o -22 1 2 7.74 10.56 2.09 o -21 1 2 1.30 3.03 2.80 o -20 1 2 0.47 3.26 1.56 o -19 1 2 5.61 6.67 3.72 o -18 1 2 14.62 15.77 1.92 o -17 1 2 8.27 5.42 1.71 o -16 1 2 1.13 0.13 0.84 o -15 1 2 138.25 127.88 2.81 o -14 1 2 176.28 183.10 2.53 o -13 1 2 105.48 104.79 1.72 o -12 1 2 55.47 56.72 1.18 o -11 1 2 8.81 8.08 0.76 o -10 1 2 0.65 0.79 0.40 o -9 1 2 26.84 28.51 0.76 o -8 1 2 358.34 402.27 4.23 o -7 1 2 99.76 97.05 1.39 o -6 1 2 28.56 25.85 0.68 o -5 1 2 35.18 36.64 0.72 o -4 1 2 186.44 190.16 2.13 o -3 1 2 798.11 861.59 10.23 o -2 1 2 1378.21 1465.52 14.70 o -1 1 2 1153.49 1226.64 24.44 o 0 1 2 5777.08 6164.62 61.62 o 1 1 2 120.79 125.86 2.40 o 2 1 2 1355.05 1448.40 14.93 o 3 1 2 790.68 818.98 8.63 o 4 1 2 27.09 26.65 0.81 o 5 1 2 413.89 424.62 5.70 o 6 1 2 95.03 101.88 1.89 o 7 1 2 10.68 11.36 1.10 o 8 1 2 47.38 44.13 1.23 o 9 1 2 56.17 54.74 1.42 o 10 1 2 5.82 6.99 0.80 o 11 1 2 43.12 44.08 1.40 o 12 1 2 24.66 25.04 1.13 o 13 1 2 81.15 83.50 2.58 o 14 1 2 150.67 150.87 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