#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222109.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_2222109_Fobs loop_ _publ_author_name 'Ding, Yu-Jie' 'Xue, Zhu-Lian' 'Dong, Wen-Kui' 'Sun, Yin-Xia' 'Wu, Jian-Chao' _publ_section_title ; 4,4'-Dimethyl-1,1'-[ethylenedioxybis(nitrilomethylidyne)]dibenzene ; _journal_coeditor_code NG2575 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1193 _journal_volume 65 _journal_year 2009 _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 104.936 _cell_angle_gamma 90.000 _cell_length_a 13.6946 _cell_length_b 4.8196 _cell_length_c 12.1644 _exptl_crystal_F_000 316.00 _reflns_d_resolution_high 0.8402 _[local]_cod_data_source_file ng2575Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 090409e in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 125.84 _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 1279.23 1664.74 14.94 o 2 0 0 574.82 691.46 6.93 o 3 0 0 357.10 428.12 5.85 o 4 0 0 104.87 121.20 3.54 o 5 0 0 16.33 12.47 1.69 o 6 0 0 15.31 15.22 1.22 o 7 0 0 0.02 0.21 0.85 o 8 0 0 4.03 3.28 1.00 o 9 0 0 6.23 5.83 1.14 o 10 0 0 239.03 231.35 6.16 o 11 0 0 83.81 87.01 5.24 o 12 0 0 1061.82 1093.55 18.33 o 13 0 0 387.40 430.12 11.86 o 14 0 0 213.37 220.07 8.78 o 15 0 0 1.37 3.08 2.46 o 1 1 0 0.02 0.20 0.68 o 2 1 0 530.24 486.99 21.04 o 3 1 0 4389.47 4390.98 100.43 o 4 1 0 1621.99 1750.00 64.96 o 5 1 0 242.01 197.82 4.26 o 6 1 0 175.05 205.67 8.07 o 7 1 0 280.88 288.86 7.47 o 8 1 0 174.46 184.03 10.71 o 9 1 0 434.96 445.52 20.73 o 10 1 0 0.72 1.82 1.22 o 11 1 0 118.56 111.23 6.91 o 12 1 0 19.46 17.03 1.63 o 13 1 0 2.41 1.81 1.40 o 14 1 0 3.31 2.43 1.40 o 15 1 0 42.47 43.11 3.15 o 0 2 0 3.03 4.47 1.39 o 1 2 0 18.77 24.93 1.58 o 2 2 0 19.79 10.79 1.24 o 3 2 0 249.93 258.92 4.24 o 4 2 0 875.08 906.36 17.84 o 5 2 0 193.12 191.53 5.04 o 6 2 0 2.03 1.57 0.88 o 7 2 0 165.68 169.13 10.01 o 8 2 0 216.23 195.20 10.15 o 9 2 0 59.95 75.76 3.67 o 10 2 0 0.00 0.55 0.84 o 11 2 0 0.20 -0.26 0.96 o 12 2 0 2.84 1.97 1.16 o 13 2 0 0.05 0.42 1.06 o 14 2 0 4.88 4.99 1.31 o 1 3 0 93.98 102.80 3.16 o 2 3 0 143.03 136.49 8.58 o 3 3 0 0.27 -0.96 0.64 o 4 3 0 9.63 10.01 1.08 o 5 3 0 3.98 3.84 1.27 o 6 3 0 52.39 57.25 2.17 o 7 3 0 6.45 6.51 1.21 o 8 3 0 2.81 3.43 1.01 o 9 3 0 0.17 -0.50 0.92 o 10 3 0 0.06 0.23 0.91 o 11 3 0 2.14 3.32 1.09 o 12 3 0 17.74 11.71 1.42 o 13 3 0 11.26 15.24 1.87 o 0 4 0 67.67 75.00 4.62 o 1 4 0 78.25 70.19 8.32 o 2 4 0 31.79 28.80 1.37 o 3 4 0 0.24 0.07 0.72 o 4 4 0 2.32 2.68 0.93 o 5 4 0 18.27 19.12 2.03 o 6 4 0 7.16 7.69 1.24 o 7 4 0 82.26 81.41 3.10 o 8 4 0 0.44 1.81 1.21 o 9 4 0 0.40 0.14 1.06 o 10 4 0 0.10 -0.22 1.10 o 11 4 0 12.23 15.91 1.95 o 1 5 0 1.55 1.83 1.14 o 2 5 0 1.91 1.39 1.29 o 3 5 0 3.39 3.85 1.63 o 4 5 0 75.09 55.14 7.31 o 5 5 0 6.44 4.98 1.58 o 6 5 0 0.29 0.38 1.33 o 7 5 0 1.80 1.29 1.39 o -15 1 1 127.71 113.92 4.80 o -14 1 1 0.19 3.09 1.47 o -13 1 1 0.62 0.65 1.25 o -12 1 1 16.58 17.28 1.51 o -11 1 1 13.61 12.71 1.74 o -10 1 1 52.13 59.05 2.34 o -9 1 1 43.13 47.29 2.04 o -8 1 1 19.57 12.34 1.24 o -7 1 1 812.73 872.06 12.05 o -6 1 1 357.35 410.84 10.70 o -5 1 1 74.83 84.65 4.66 o -4 1 1 5.21 1.34 1.57 o -3 1 1 9989.58 9557.71 66.13 o -2 1 1 325.75 267.70 2.09 o -1 1 1 1354.79 1394.68 14.79 o 0 1 1 174.95 166.35 1.97 o 1 1 1 153.66 146.09 4.19 o 2 1 1 745.17 749.77 10.63 o 3 1 1 16.69 13.65 0.60 o 4 1 1 675.91 739.30 15.50 o 5 1 1 105.51 97.21 4.25 o 6 1 1 428.56 463.57 13.52 o 7 1 1 296.87 338.10 20.70 o 8 1 1 194.53 211.95 3.79 o 9 1 1 245.84 232.16 4.13 o 10 1 1 200.10 197.41 4.02 o 11 1 1 127.86 144.65 3.61 o 12 1 1 14.35 12.64 1.47 o 13 1 1 19.57 18.50 2.31 o 14 1 1 2.85 2.08 1.42 o 15 1 1 0.37 2.66 1.51 o -15 2 1 3.71 4.92 1.79 o -14 2 1 1.45 0.98 1.15 o -13 2 1 0.05 0.08 1.06 o -12 2 1 0.03 -0.09 1.21 o -11 2 1 0.56 -0.41 1.21 o -10 2 1 30.40 33.12 1.94 o -9 2 1 1.37 2.04 1.09 o -8 2 1 52.66 45.18 1.94 o -7 2 1 61.09 61.22 2.13 o -6 2 1 899.70 949.52 39.19 o -5 2 1 518.83 551.82 15.16 o -4 2 1 9.83 5.46 0.87 o -3 2 1 1636.02 1816.08 23.30 o -2 2 1 112.57 106.06 2.17 o -1 2 1 43.28 46.78 2.08 o 0 2 1 26.00 21.33 1.92 o 1 2 1 24.28 21.47 1.44 o 2 2 1 15.09 11.08 0.90 o 3 2 1 61.43 55.84 1.57 o 4 2 1 494.43 522.57 14.93 o 5 2 1 105.94 109.89 3.25 o 6 2 1 289.33 254.74 3.29 o 7 2 1 14.89 15.59 1.37 o 8 2 1 234.87 238.90 9.31 o 9 2 1 208.17 205.54 13.25 o 10 2 1 10.67 10.93 1.25 o 11 2 1 81.74 78.82 5.80 o 12 2 1 6.88 6.99 1.42 o 13 2 1 2.90 1.78 1.14 o 14 2 1 3.03 4.50 1.69 o -13 3 1 5.36 2.47 1.14 o -12 3 1 23.41 25.85 2.12 o -11 3 1 13.92 14.14 1.68 o -10 3 1 14.52 7.64 1.26 o -9 3 1 18.24 16.17 1.45 o -8 3 1 10.24 10.93 1.39 o -7 3 1 31.39 30.08 2.42 o -6 3 1 17.22 16.68 1.41 o -5 3 1 0.75 0.59 0.88 o -4 3 1 12.72 12.65 1.24 o -3 3 1 44.66 39.53 1.32 o -2 3 1 101.14 90.29 2.67 o -1 3 1 83.75 94.27 6.06 o 0 3 1 102.67 105.52 3.20 o 1 3 1 328.66 344.55 5.57 o 2 3 1 32.55 35.25 1.34 o 3 3 1 16.04 14.95 1.16 o 4 3 1 23.00 19.26 1.56 o 5 3 1 104.87 96.89 5.26 o 6 3 1 1.07 13.53 9.20 o 7 3 1 0.00 -0.55 0.75 o 8 3 1 0.49 -0.52 0.85 o 9 3 1 1.51 0.67 0.90 o 10 3 1 0.35 0.47 1.38 o 11 3 1 3.16 2.65 1.06 o 12 3 1 12.57 12.41 1.42 o 13 3 1 21.53 22.72 2.34 o -11 4 1 0.08 0.22 1.32 o -10 4 1 0.23 -0.85 1.23 o -9 4 1 2.20 2.24 1.29 o -8 4 1 5.11 5.47 1.36 o -7 4 1 89.85 81.85 2.98 o -6 4 1 20.35 17.47 1.51 o -5 4 1 0.15 0.38 1.07 o -4 4 1 38.32 39.40 2.39 o -3 4 1 9.49 7.33 0.97 o -2 4 1 18.69 14.26 0.98 o -1 4 1 35.51 30.94 1.74 o 0 4 1 3.10 3.08 1.01 o 1 4 1 2.65 3.58 0.71 o 2 4 1 0.01 0.40 0.59 o 3 4 1 1.43 0.18 0.72 o 4 4 1 1.13 1.57 1.06 o 5 4 1 70.17 67.41 2.56 o 6 4 1 31.54 31.39 2.14 o 7 4 1 0.97 0.50 1.08 o 8 4 1 0.98 0.76 1.05 o 9 4 1 3.93 3.23 1.66 o 10 4 1 4.95 7.48 1.85 o -7 5 1 1.21 0.31 2.00 o -6 5 1 0.00 -1.39 2.16 o -5 5 1 6.25 3.54 2.46 o -4 5 1 3.05 4.77 2.16 o -3 5 1 104.91 105.86 3.21 o -2 5 1 7.67 8.57 1.21 o -1 5 1 6.10 5.51 1.37 o 0 5 1 9.35 9.55 2.62 o 1 5 1 5.96 4.72 1.44 o 2 5 1 15.64 12.81 1.84 o 3 5 1 4.74 4.47 1.52 o 4 5 1 34.86 31.24 3.70 o 5 5 1 6.86 4.66 1.62 o 6 5 1 0.23 0.67 1.44 o 7 5 1 0.31 1.28 5.47 o -16 0 2 7.20 6.31 2.31 o -15 0 2 21.66 22.79 3.54 o -14 0 2 1.02 2.93 2.16 o -13 0 2 165.96 158.93 6.78 o -12 0 2 146.72 160.01 6.78 o -11 0 2 198.66 166.63 6.47 o -10 0 2 759.94 769.69 13.09 o -9 0 2 1047.19 1165.63 15.86 o -8 0 2 104.55 118.12 4.62 o -7 0 2 8.60 9.86 1.85 o -6 0 2 1.03 2.16 0.98 o -5 0 2 142.89 170.77 3.31 o -4 0 2 221.47 234.09 5.55 o -3 0 2 27.87 28.86 1.10 o -2 0 2 1684.10 1355.55 32.73 o -1 0 2 2163.55 1748.75 54.19 o 0 0 2 141.19 149.78 9.09 o 1 0 2 15835.35 16038.22 70.08 o 2 0 2 2020.69 2233.36 40.73 o 3 0 2 5247.21 6480.69 145.68 o 4 0 2 141.94 171.57 4.08 o 5 0 2 491.43 557.52 5.85 o 6 0 2 93.42 103.94 2.65 o 7 0 2 32.90 47.18 2.31 o 8 0 2 7.75 5.01 1.14 o 9 0 2 4.24 6.03 1.18 o 10 0 2 4.56 5.18 1.62 o 11 0 2 17.46 16.48 2.77 o 12 0 2 0.05 3.70 2.16 o 13 0 2 463.26 488.03 13.71 o 14 0 2 139.63 149.69 8.01 o 15 0 2 0.00 1.23 2.00 o -15 1 2 103.13 106.38 4.57 o -14 1 2 62.27 60.06 3.77 o -13 1 2 37.23 35.28 2.67 o -12 1 2 38.59 43.22 4.85 o -11 1 2 4.34 3.38 1.20 o -10 1 2 35.14 30.42 1.81 o -9 1 2 7.30 6.97 1.15 o -8 1 2 22.90 20.23 1.42 o -7 1 2 18.78 24.20 3.38 o -6 1 2 1486.48 1727.57 40.18 o -5 1 2 21.50 23.76 0.88 o -4 1 2 418.43 476.06 18.54 o -3 1 2 2214.33 2411.68 34.22 o -2 1 2 7381.17 7454.39 56.73 o -1 1 2 41.55 36.47 0.91 o 0 1 2 358.00 354.13 21.01 o 1 1 2 25.41 24.39 0.99 o 2 1 2 2.89 2.12 0.51 o 3 1 2 0.02 -0.04 0.48 o 4 1 2 90.65 84.50 2.68 o 5 1 2 3.73 4.86 0.68 o 6 1 2 516.14 563.96 12.58 o 7 1 2 177.95 200.73 4.27 o 8 1 2 3.90 7.04 1.16 o 9 1 2 63.53 62.37 3.23 o 10 1 2 633.32 592.66 37.77 o 11 1 2 7.39 9.25 1.60 o 12 1 2 38.91 38.54 2.93 o 13 1 2 4.84 6.47 1.74 o 14 1 2 1.70 2.04 1.79 o -15 2 2 0.57 1.50 1.66 o -14 2 2 1.10 1.62 1.69 o -13 2 2 8.74 3.20 1.30 o -12 2 2 0.25 -0.04 1.08 o -11 2 2 19.32 17.04 1.69 o -10 2 2 28.47 25.10 1.77 o -9 2 2 8.23 5.48 1.18 o -8 2 2 77.91 82.60 2.51 o -7 2 2 70.88 65.64 2.40 o -6 2 2 977.64 1128.45 30.91 o -5 2 2 545.83 542.81 8.51 o -4 2 2 133.25 114.59 8.16 o -3 2 2 106.96 120.06 1.80 o -2 2 2 0.14 0.67 0.73 o -1 2 2 2.29 1.53 0.77 o 0 2 2 2.46 3.41 1.13 o 1 2 2 89.62 86.28 2.82 o 2 2 2 0.11 0.69 0.59 o 3 2 2 12.74 11.00 0.85 o 4 2 2 499.77 459.81 11.33 o 5 2 2 351.53 335.09 5.25 o 6 2 2 264.53 253.65 4.07 o 7 2 2 292.09 268.84 4.09 o 8 2 2 44.60 42.71 2.51 o 9 2 2 97.99 98.30 3.50 o 10 2 2 1.84 0.73 1.01 o 11 2 2 1.48 0.55 1.01 o 12 2 2 0.00 15.69 12.56 o 13 2 2 0.20 0.43 1.05 o 14 2 2 2.40 2.31 2.23 o -13 3 2 2.99 2.03 1.43 o -12 3 2 0.51 0.87 1.65 o -11 3 2 32.76 35.06 2.62 o -10 3 2 115.42 91.21 3.06 o -9 3 2 283.49 296.95 7.14 o -8 3 2 47.92 42.74 2.78 o -7 3 2 18.64 17.35 1.50 o -6 3 2 63.39 64.72 2.43 o -5 3 2 26.17 25.69 1.61 o -4 3 2 64.85 65.02 3.82 o -3 3 2 3.17 1.66 0.67 o -2 3 2 3.38 1.99 0.90 o -1 3 2 52.62 50.41 2.64 o 0 3 2 0.32 -0.64 0.80 o 1 3 2 374.11 330.97 17.47 o 2 3 2 378.55 408.34 4.15 o 3 3 2 283.28 279.31 6.27 o 4 3 2 0.41 -0.35 0.71 o 5 3 2 249.34 250.64 4.71 o 6 3 2 38.52 32.11 1.46 o 7 3 2 2.49 1.41 0.90 o 8 3 2 42.56 42.03 2.85 o 9 3 2 13.44 14.71 1.62 o 10 3 2 1.96 2.08 1.29 o 11 3 2 11.21 8.49 1.53 o 12 3 2 15.06 13.89 2.22 o -11 4 2 2.01 0.18 1.46 o -10 4 2 4.62 3.93 1.44 o -9 4 2 3.13 3.45 1.33 o -8 4 2 0.11 -0.58 1.24 o -7 4 2 22.87 21.63 1.81 o -6 4 2 134.65 135.24 6.83 o -5 4 2 2.09 1.07 1.10 o -4 4 2 11.37 10.74 1.16 o -3 4 2 0.14 -0.24 0.74 o -2 4 2 81.95 73.27 2.51 o -1 4 2 8.54 8.24 1.22 o 0 4 2 50.13 50.54 2.78 o 1 4 2 1.46 1.02 1.06 o 2 4 2 36.23 31.38 2.39 o 3 4 2 0.42 -0.18 2.00 o 4 4 2 9.38 9.30 1.74 o 5 4 2 27.71 23.82 2.39 o 6 4 2 87.08 90.11 4.19 o 7 4 2 5.79 7.63 3.77 o 8 4 2 0.36 0.37 1.51 o 9 4 2 7.07 7.30 1.92 o 10 4 2 0.64 0.75 1.48 o -7 5 2 4.15 0.75 1.40 o -6 5 2 0.05 0.08 1.37 o -5 5 2 12.49 7.58 1.58 o -4 5 2 20.18 20.10 2.21 o -3 5 2 57.62 52.00 2.33 o -2 5 2 7.01 5.09 1.92 o -1 5 2 116.08 178.79 8.16 o 0 5 2 0.07 39.94 35.34 o 1 5 2 19.88 20.49 2.93 o 2 5 2 1.66 1.69 1.39 o 3 5 2 1.25 1.67 1.36 o 4 5 2 1.28 1.15 1.42 o 5 5 2 4.54 5.14 1.77 o 6 5 2 1.09 0.46 1.31 o -16 1 3 17.63 16.09 2.77 o -15 1 3 14.13 14.37 2.06 o -14 1 3 14.75 10.84 2.08 o -13 1 3 70.58 67.98 3.43 o -12 1 3 71.87 70.97 3.38 o -11 1 3 40.13 43.43 3.59 o -10 1 3 24.11 22.63 1.62 o -9 1 3 10.79 7.30 1.12 o -8 1 3 0.01 -0.38 0.81 o -7 1 3 54.05 71.01 2.47 o -6 1 3 475.18 556.76 17.20 o -5 1 3 0.46 0.06 0.53 o -4 1 3 90.06 87.60 3.08 o -3 1 3 0.01 -0.70 0.47 o -2 1 3 2921.85 2947.76 16.74 o -1 1 3 596.17 539.31 10.49 o 0 1 3 1801.52 1694.98 37.85 o 1 1 3 305.52 303.58 6.18 o 2 1 3 550.47 564.94 5.73 o 3 1 3 21.78 22.18 0.95 o 4 1 3 50.06 66.51 1.63 o 5 1 3 28.92 40.71 1.31 o 6 1 3 13.21 15.97 1.03 o 7 1 3 127.18 141.83 3.25 o 8 1 3 83.75 82.42 4.80 o 9 1 3 14.69 14.69 1.47 o 10 1 3 182.34 179.02 5.21 o 11 1 3 96.32 94.61 3.16 o 12 1 3 0.06 -0.87 1.59 o 13 1 3 0.20 1.85 1.63 o 14 1 3 22.93 27.25 2.76 o -15 2 3 11.55 10.51 2.12 o -14 2 3 2.65 1.99 1.29 o -13 2 3 11.57 8.78 1.55 o -12 2 3 26.25 23.93 1.88 o -11 2 3 15.72 14.76 1.74 o -10 2 3 1.21 1.43 1.06 o -9 2 3 11.12 10.80 1.89 o -8 2 3 2.52 1.63 1.01 o -7 2 3 95.68 109.06 5.40 o -6 2 3 256.11 263.55 15.91 o -5 2 3 2274.12 2517.61 48.50 o -4 2 3 238.21 262.16 4.27 o -3 2 3 11.24 13.69 0.84 o -2 2 3 10.66 11.33 0.94 o -1 2 3 205.63 235.61 2.94 o 0 2 3 146.59 140.38 5.76 o 1 2 3 5.69 6.51 0.83 o 2 2 3 80.79 91.70 2.22 o 3 2 3 135.61 134.12 1.78 o 4 2 3 2.91 2.27 0.60 o 5 2 3 15.33 14.79 1.32 o 6 2 3 30.70 31.35 1.42 o 7 2 3 649.14 644.81 17.03 o 8 2 3 5.34 5.68 1.24 o 9 2 3 209.58 198.58 5.39 o 10 2 3 8.32 7.40 1.49 o 11 2 3 6.82 7.73 1.35 o 12 2 3 9.25 10.50 1.53 o 13 2 3 0.17 0.10 1.33 o -13 3 3 7.72 6.33 1.58 o -12 3 3 2.55 1.25 1.21 o -11 3 3 10.22 9.76 1.57 o -10 3 3 4.36 4.41 1.42 o -9 3 3 1.46 6.37 1.49 o -8 3 3 66.23 62.30 2.58 o -7 3 3 247.78 240.41 16.85 o -6 3 3 3.89 4.11 1.07 o -5 3 3 32.49 35.42 1.85 o -4 3 3 77.22 82.54 2.49 o -3 3 3 7.98 9.37 0.88 o -2 3 3 0.04 -0.80 0.73 o -1 3 3 6.17 5.73 0.90 o 0 3 3 11.28 10.31 0.68 o 1 3 3 6.70 8.23 1.73 o 2 3 3 44.58 46.28 2.41 o 3 3 3 21.11 26.41 1.58 o 4 3 3 63.67 61.48 2.40 o 5 3 3 16.84 16.87 1.47 o 6 3 3 150.05 147.32 3.58 o 7 3 3 62.43 62.75 3.43 o 8 3 3 4.05 4.41 1.73 o 9 3 3 18.77 17.84 3.62 o 10 3 3 2.43 0.09 1.58 o 11 3 3 0.72 0.71 2.54 o 12 3 3 0.21 -0.59 1.48 o -11 4 3 4.09 6.04 1.63 o -10 4 3 24.06 25.17 2.16 o -9 4 3 13.42 11.60 1.67 o -8 4 3 0.49 1.58 1.24 o -7 4 3 3.58 0.70 1.62 o -6 4 3 99.87 102.47 6.70 o -5 4 3 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