#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219193.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_2219193_Fobs loop_ _publ_author_name 'Dong, Wen-Kui' 'Ding, Yu-Jie' 'Luo, Ya-Ling' 'Yan, Hai-Bo' 'Wang, Li' _publ_section_title ; 3,3'-Dibromo-1,1'-[ethylenedioxybis(nitrilomethylidyne)]dibenzene ; _journal_coeditor_code WW2122 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1636 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.523 _cell_angle_gamma 90.000 _cell_length_a 4.5072 _cell_length_b 7.6147 _cell_length_c 23.1801 _exptl_crystal_F_000 420.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ww2122Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 080527e in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 151.91 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 3951.77 4127.35 137.15 o 4 0 0 8.00 24.25 10.10 o 1 1 0 7260.74 6775.37 239.60 o 2 1 0 1354.01 1347.22 63.79 o 3 1 0 9.82 23.70 5.20 o 4 1 0 126.47 153.24 19.84 o 5 1 0 5.07 12.59 16.63 o 0 2 0 582.86 674.92 14.32 o 1 2 0 3319.94 3151.07 89.64 o 2 2 0 59.63 71.47 6.25 o 3 2 0 1657.48 1676.04 30.68 o 4 2 0 1.02 11.23 6.07 o 5 2 0 53.91 62.62 10.02 o 1 3 0 4211.63 4176.70 100.50 o 2 3 0 2145.23 2024.47 97.53 o 3 3 0 149.36 160.30 8.73 o 4 3 0 20.01 24.75 8.32 o 5 3 0 0.84 2.04 10.14 o 0 4 0 5858.03 6122.98 122.19 o 1 4 0 159.66 187.44 5.73 o 2 4 0 853.48 732.52 50.83 o 3 4 0 74.85 96.09 7.34 o 4 4 0 160.03 170.27 12.67 o 1 5 0 1515.28 1484.44 34.97 o 2 5 0 901.74 871.21 54.71 o 3 5 0 105.48 107.94 9.52 o 4 5 0 233.68 233.91 14.31 o 0 6 0 35.29 49.23 7.20 o 1 6 0 630.51 622.07 16.02 o 2 6 0 2.94 13.94 6.31 o 3 6 0 531.31 502.98 65.19 o 4 6 0 84.02 97.38 12.00 o 1 7 0 138.71 144.42 9.38 o 2 7 0 155.91 163.42 10.74 o 3 7 0 46.37 67.28 11.35 o 0 8 0 983.95 961.82 40.05 o 1 8 0 7.27 21.77 8.09 o 2 8 0 207.71 210.07 15.12 o -3 0 1 1984.53 1906.87 66.09 o -1 0 1 5944.75 6005.16 198.57 o 1 0 1 7476.67 7091.26 233.46 o 3 0 1 16.18 34.01 7.64 o -5 1 1 41.76 99.52 19.05 o -4 1 1 281.16 259.28 8.77 o -3 1 1 128.35 147.54 8.48 o -2 1 1 3027.50 3053.78 76.06 o -1 1 1 7316.90 7189.00 313.08 o 0 1 1 35.08 38.75 1.48 o 1 1 1 4588.92 4444.02 310.41 o 2 1 1 118.61 123.28 7.49 o 3 1 1 1230.83 1246.72 26.61 o 4 1 1 202.00 208.38 9.97 o 5 1 1 23.30 23.58 10.57 o -5 2 1 59.07 59.45 14.01 o -4 2 1 501.20 553.58 18.89 o -3 2 1 52.09 60.35 4.49 o -2 2 1 204.50 215.77 8.63 o -1 2 1 633.06 677.98 18.23 o 0 2 1 10770.82 10045.46 165.00 o 1 2 1 381.82 367.88 7.49 o 2 2 1 5048.35 4928.39 114.00 o 3 2 1 2.46 3.78 3.66 o 4 2 1 402.03 365.02 25.93 o 5 2 1 4.64 7.98 9.05 o -5 3 1 148.60 163.64 14.06 o -4 3 1 467.18 472.98 17.87 o -3 3 1 7.79 12.45 5.38 o -2 3 1 4106.36 3643.56 236.12 o -1 3 1 1261.05 1315.79 30.20 o 0 3 1 661.54 662.93 11.16 o 1 3 1 5437.48 5535.80 95.21 o 2 3 1 174.58 190.33 6.30 o 3 3 1 1232.78 1139.78 25.45 o 4 3 1 119.60 129.70 10.65 o 5 3 1 99.49 100.54 20.88 o -4 4 1 1.99 7.55 9.28 o -3 4 1 1064.76 1061.62 39.65 o -2 4 1 33.13 36.22 5.69 o -1 4 1 787.92 654.32 12.93 o 0 4 1 330.00 356.15 7.28 o 1 4 1 134.62 160.79 5.23 o 2 4 1 1.24 6.82 4.66 o 3 4 1 362.18 353.79 12.09 o 4 4 1 125.19 122.11 11.00 o -4 5 1 62.07 68.91 10.51 o -3 5 1 10.80 14.57 7.92 o -2 5 1 724.25 674.99 33.95 o -1 5 1 388.19 398.23 9.54 o 0 5 1 94.22 96.06 5.42 o 1 5 1 2230.50 2164.77 63.97 o 2 5 1 1.21 24.46 10.38 o 3 5 1 71.82 85.76 7.81 o 4 5 1 22.95 37.52 10.17 o -4 6 1 41.44 48.44 12.07 o -3 6 1 0.43 5.87 8.79 o -2 6 1 298.12 290.48 19.25 o -1 6 1 2.68 19.61 5.62 o 0 6 1 1561.50 1562.39 28.71 o 1 6 1 0.81 27.79 5.78 o 2 6 1 922.57 868.86 49.22 o 3 6 1 135.47 134.14 11.29 o -3 7 1 23.40 33.46 10.58 o -2 7 1 967.55 960.49 42.57 o -1 7 1 376.37 373.34 13.16 o 0 7 1 123.12 137.72 8.73 o 1 7 1 5.20 11.53 6.71 o 2 7 1 299.63 274.68 12.91 o 3 7 1 163.48 153.75 12.74 o -2 8 1 119.25 141.20 14.46 o -1 8 1 710.47 678.79 19.54 o 0 8 1 38.94 43.69 16.34 o 1 8 1 86.66 108.89 9.89 o 2 8 1 34.90 35.37 11.04 o 0 9 1 23.73 50.71 11.44 o -4 0 2 650.08 601.30 26.25 o -2 0 2 490.16 496.53 19.02 o 0 0 2 148.60 150.85 5.84 o 2 0 2 7086.49 6796.38 224.63 o 4 0 2 340.50 338.46 19.98 o -5 1 2 79.42 92.31 18.56 o -4 1 2 79.95 81.90 5.96 o -3 1 2 518.18 530.90 13.17 o -2 1 2 3459.19 3525.50 103.38 o -1 1 2 4389.08 4544.24 122.59 o 0 1 2 2154.33 2227.61 38.19 o 1 1 2 1129.45 1159.43 27.61 o 2 1 2 695.53 728.86 21.37 o 3 1 2 2135.90 2141.98 43.59 o 4 1 2 143.07 146.80 9.34 o -5 2 2 105.62 81.26 17.91 o -4 2 2 134.40 148.80 11.04 o -3 2 2 943.92 932.80 20.31 o -2 2 2 526.28 574.65 11.65 o -1 2 2 2623.79 2392.71 96.27 o 0 2 2 316.28 358.97 6.33 o 1 2 2 5345.50 5138.12 180.40 o 2 2 2 12.37 24.39 4.93 o 3 2 2 0.97 2.97 4.58 o 4 2 2 235.83 240.56 18.15 o 5 2 2 85.41 106.71 10.97 o -5 3 2 12.54 21.76 10.68 o -4 3 2 134.33 131.49 11.00 o -3 3 2 390.60 391.95 21.04 o -2 3 2 145.66 125.50 5.86 o -1 3 2 362.40 414.61 14.82 o 0 3 2 4735.43 4621.73 70.75 o 1 3 2 4909.80 5007.90 89.28 o 2 3 2 609.03 627.51 30.40 o 3 3 2 1513.81 1511.33 34.74 o 4 3 2 10.48 14.01 8.67 o 5 3 2 5.06 5.28 10.37 o -4 4 2 172.52 181.67 25.97 o -3 4 2 84.64 110.62 8.99 o -2 4 2 45.60 51.81 4.83 o -1 4 2 622.79 671.79 13.24 o 0 4 2 2590.93 2656.36 41.44 o 1 4 2 1.16 7.27 3.67 o 2 4 2 1783.11 1613.50 199.39 o 3 4 2 19.16 15.70 6.23 o 4 4 2 474.47 443.43 17.35 o -4 5 2 14.52 27.11 10.41 o -3 5 2 8.76 14.12 7.58 o -2 5 2 1173.39 1104.95 93.74 o -1 5 2 43.48 51.12 4.02 o 0 5 2 3364.54 3273.59 51.07 o 1 5 2 327.48 354.82 10.76 o 2 5 2 83.35 103.21 7.11 o 3 5 2 622.67 540.27 61.54 o 4 5 2 40.49 62.41 10.58 o -4 6 2 14.16 24.90 11.32 o -3 6 2 328.67 337.46 54.00 o -2 6 2 6.54 23.37 7.02 o -1 6 2 2164.34 2064.42 50.01 o 0 6 2 1004.58 973.64 17.38 o 1 6 2 1507.57 1451.98 33.50 o 2 6 2 75.82 96.37 7.95 o 3 6 2 2.42 7.50 15.08 o -3 7 2 170.05 174.41 13.70 o -2 7 2 217.17 223.73 13.28 o -1 7 2 4.75 12.53 6.93 o 0 7 2 335.80 357.37 12.45 o 1 7 2 676.56 652.14 17.63 o 2 7 2 96.81 98.65 9.03 o 3 7 2 369.30 341.45 31.50 o -2 8 2 7.93 3.48 10.38 o -1 8 2 48.21 69.64 9.73 o 0 8 2 82.18 84.64 10.38 o 1 8 2 0.49 21.77 8.74 o 2 8 2 188.97 210.08 13.25 o 0 9 2 362.79 389.80 24.31 o -3 0 3 452.63 487.54 20.37 o -1 0 3 3794.58 4048.95 100.17 o 1 0 3 10672.06 9412.46 188.67 o 3 0 3 214.81 224.12 15.84 o 5 0 3 22.89 34.31 14.01 o -5 1 3 30.83 15.53 9.39 o -4 1 3 60.00 49.06 7.49 o -3 1 3 950.02 1021.70 22.28 o -2 1 3 1108.47 1157.02 44.19 o -1 1 3 4565.81 4631.74 183.74 o 0 1 3 42.71 50.51 1.56 o 1 1 3 1281.50 1289.94 25.60 o 2 1 3 612.97 568.62 13.28 o 3 1 3 1125.78 1166.57 25.32 o 4 1 3 34.34 38.61 6.83 o 5 1 3 172.69 182.17 21.37 o -5 2 3 121.04 140.86 19.61 o -4 2 3 722.82 665.91 24.62 o -3 2 3 82.47 98.14 14.28 o -2 2 3 4167.23 4234.34 163.38 o -1 2 3 1317.76 1319.02 78.09 o 0 2 3 226.59 225.26 4.45 o 1 2 3 1.59 8.09 2.45 o 2 2 3 1380.59 1331.50 37.90 o 3 2 3 236.29 206.74 12.45 o 4 2 3 771.96 741.20 50.54 o 5 2 3 16.60 24.44 12.13 o -5 3 3 23.74 19.63 18.12 o -4 3 3 0.48 0.27 8.05 o -3 3 3 323.14 310.69 17.59 o -2 3 3 1309.93 1308.27 69.00 o -1 3 3 127.08 147.11 15.16 o 0 3 3 2682.00 2617.15 40.50 o 1 3 3 521.31 632.22 12.52 o 2 3 3 1902.56 1937.85 93.52 o 3 3 3 230.15 239.61 9.66 o 4 3 3 93.10 102.42 11.97 o -4 4 3 0.17 7.73 9.13 o -3 4 3 27.75 42.38 7.96 o -2 4 3 226.06 245.45 11.11 o -1 4 3 6948.74 6610.03 143.03 o 0 4 3 218.91 263.16 6.17 o 1 4 3 5660.21 5578.29 129.22 o 2 4 3 791.30 799.07 37.72 o 3 4 3 541.21 493.03 21.22 o 4 4 3 11.73 24.59 9.63 o -4 5 3 35.51 37.52 10.47 o -3 5 3 372.03 397.68 33.98 o -2 5 3 453.70 431.43 37.36 o -1 5 3 765.22 751.58 15.11 o 0 5 3 1455.74 1360.63 22.48 o 1 5 3 134.94 133.03 6.74 o 2 5 3 790.69 772.58 53.67 o 3 5 3 688.97 625.55 34.84 o 4 5 3 65.51 63.74 10.13 o -4 6 3 181.51 183.21 15.50 o -3 6 3 38.39 58.25 10.34 o -2 6 3 408.23 420.27 37.24 o -1 6 3 619.10 610.67 21.61 o 0 6 3 1.79 6.90 4.54 o 1 6 3 402.63 399.62 12.48 o 2 6 3 392.23 366.50 13.15 o 3 6 3 2.45 9.55 7.88 o -3 7 3 62.27 79.32 18.13 o -2 7 3 131.90 154.94 23.30 o -1 7 3 19.62 32.37 7.13 o 0 7 3 1249.47 1171.85 23.21 o 1 7 3 1.43 6.07 6.75 o 2 7 3 377.53 377.24 14.39 o 3 7 3 17.74 28.25 10.42 o -2 8 3 81.42 76.61 12.15 o -1 8 3 434.08 435.30 15.37 o 0 8 3 0.95 4.28 10.49 o 1 8 3 1194.34 1122.00 26.81 o 2 8 3 100.83 105.06 10.62 o 0 9 3 100.05 126.83 15.65 o -4 0 4 83.93 82.44 12.75 o -2 0 4 2493.79 2631.38 65.54 o 0 0 4 6552.88 5737.09 318.09 o 2 0 4 143.09 128.79 7.24 o 4 0 4 387.21 421.43 24.46 o -5 1 4 28.14 22.09 9.32 o -4 1 4 24.61 34.41 10.98 o -3 1 4 1258.73 1310.76 42.52 o -2 1 4 172.53 210.84 13.31 o -1 1 4 9539.68 9300.54 554.05 o 0 1 4 8729.63 8776.83 152.84 o 1 1 4 104.16 121.14 10.52 o 2 1 4 1637.05 1575.93 36.15 o 3 1 4 306.77 351.41 10.93 o 4 1 4 278.24 267.77 11.00 o 5 1 4 1.22 19.80 10.56 o -5 2 4 42.04 60.44 18.54 o -4 2 4 16.37 15.44 10.23 o -3 2 4 114.11 120.79 6.69 o -2 2 4 149.59 165.01 6.06 o -1 2 4 1922.12 1882.62 72.40 o 0 2 4 29.07 36.90 2.04 o 1 2 4 9849.79 8997.24 209.23 o 2 2 4 230.78 238.65 8.74 o 3 2 4 929.96 921.16 25.93 o 4 2 4 198.65 213.98 13.07 o 5 2 4 12.19 0.14 10.80 o -5 3 4 0.40 5.83 16.45 o -4 3 4 0.94 -5.14 8.61 o -3 3 4 631.45 639.96 52.85 o -2 3 4 882.25 958.88 52.05 o -1 3 4 4152.17 4129.22 79.74 o 0 3 4 2239.56 2283.01 39.61 o 1 3 4 12.84 13.22 2.68 o 2 3 4 1458.94 1343.01 45.57 o 3 3 4 895.96 844.12 20.29 o 4 3 4 21.32 33.81 7.17 o -4 4 4 270.08 227.19 25.45 o -3 4 4 136.99 143.29 24.34 o -2 4 4 3042.80 2964.40 137.37 o -1 4 4 24.18 35.06 4.59 o 0 4 4 5530.35 5731.63 98.12 o 1 4 4 142.74 142.65 5.97 o 2 4 4 33.07 31.77 5.21 o 3 4 4 257.05 254.22 15.52 o 4 4 4 98.58 102.76 9.03 o -4 5 4 218.06 218.35 14.22 o -3 5 4 318.86 294.47 27.28 o -2 5 4 12.91 24.68 5.87 o -1 5 4 886.22 902.14 19.09 o 0 5 4 410.51 368.85 9.11 o 1 5 4 189.84 206.84 9.20 o 2 5 4 1414.73 1371.14 58.00 o 3 5 4 0.03 3.27 6.89 o 4 5 4 17.69 23.48 10.07 o -3 6 4 98.29 124.65 21.96 o -2 6 4 83.43 94.68 13.94 o -1 6 4 242.66 235.40 8.39 o 0 6 4 173.88 162.86 7.48 o 1 6 4 2729.32 2638.60 47.34 o 2 6 4 4.77 25.70 6.85 o 3 6 4 499.54 516.48 17.10 o -3 7 4 309.61 281.15 31.13 o -2 7 4 30.70 48.75 9.94 o -1 7 4 910.55 879.75 21.54 o 0 7 4 434.64 459.94 16.26 o 1 7 4 2.15 2.76 6.80 o 2 7 4 209.90 228.12 11.88 o 3 7 4 149.37 168.75 16.81 o -2 8 4 132.37 141.13 14.15 o -1 8 4 1.16 17.54 9.88 o 0 8 4 142.84 194.24 16.03 o 1 8 4 13.83 22.96 8.87 o 2 8 4 0.15 6.86 9.48 o -5 0 5 121.04 115.85 16.98 o -3 0 5 925.10 962.48 26.40 o -1 0 5 21498.42 22171.83 1261.74 o 1 0 5 8359.62 7936.15 158.71 o 3 0 5 2037.84 1998.95 77.73 o 5 0 5 126.72 135.22 18.47 o -5 1 5 54.58 44.44 14.33 o -4 1 5 473.31 503.52 19.78 o -3 1 5 147.13 167.66 6.90 o -2 1 5 418.13 401.32 9.56 o -1 1 5 15692.77 15489.63 948.71 o 0 1 5 1972.52 1999.26 35.26 o 1 1 5 3150.63 3216.27 50.31 o 2 1 5 1057.79 1024.52 22.02 o 3 1 5 42.16 52.43 5.34 o 4 1 5 264.35 273.06 11.43 o 5 1 5 2.72 13.46 11.36 o -5 2 5 1.24 -3.87 9.64 o -4 2 5 32.58 27.51 8.14 o -3 2 5 20.27 34.05 6.31 o -2 2 5 4592.91 4531.38 230.12 o -1 2 5 99.44 121.18 26.61 o 0 2 5 7178.88 7250.68 130.49 o 1 2 5 308.69 340.30 7.69 o 2 2 5 914.28 905.76 45.55 o 3 2 5 124.78 130.64 7.67 o 4 2 5 2.00 0.66 6.63 o 5 2 5 0.84 3.58 17.38 o -5 3 5 51.25 42.65 18.93 o -4 3 5 201.33 198.36 21.58 o -3 3 5 771.25 697.30 60.30 o -2 3 5 219.83 224.61 15.73 o -1 3 5 3236.25 3160.47 60.07 o 0 3 5 512.33 525.66 10.34 o 1 3 5 343.20 296.88 7.83 o 2 3 5 2255.71 2058.41 74.18 o 3 3 5 144.57 151.25 8.64 o 4 3 5 618.43 600.77 19.59 o -4 4 5 0.64 8.50 9.43 o -3 4 5 941.94 930.44 122.49 o -2 4 5 108.95 119.25 10.93 o -1 4 5 74.71 61.01 4.07 o 0 4 5 304.21 315.85 7.69 o 1 4 5 1135.48 1033.32 19.75 o 2 4 5 12.75 16.09 5.14 o 3 4 5 117.90 126.63 8.30 o 4 4 5 95.59 104.31 9.49 o -4 5 5 77.02 86.33 12.85 o -3 5 5 212.49 229.95 17.82 o -2 5 5 56.44 83.49 13.57 o -1 5 5 2053.81 2003.54 35.89 o 0 5 5 561.40 584.48 12.63 o 1 5 5 857.39 805.49 16.59 o 2 5 5 235.03 261.85 11.14 o 3 5 5 75.94 70.34 7.94 o 4 5 5 141.94 136.41 12.24 o -3 6 5 7.76 10.93 8.93 o -2 6 5 1074.04 1014.55 85.07 o -1 6 5 293.17 313.86 9.42 o 0 6 5 811.59 800.32 16.71 o 1 6 5 40.33 46.64 5.33 o 2 6 5 331.20 316.11 12.13 o 3 6 5 3.24 16.41 7.86 o -3 7 5 171.80 155.16 17.26 o -2 7 5 454.29 443.25 26.33 o -1 7 5 329.49 333.20 12.73 o 0 7 5 33.14 46.11 6.21 o 1 7 5 76.69 100.80 8.45 o 2 7 5 542.51 524.12 18.25 o 3 7 5 191.58 201.95 13.20 o -2 8 5 1.50 11.52 10.50 o -1 8 5 10.92 19.93 10.10 o 0 8 5 49.45 49.63 9.04 o 1 8 5 163.30 159.89 11.20 o 2 8 5 2.46 14.94 9.30 o -4 0 6 66.56 92.24 13.91 o -2 0 6 946.71 1032.53 26.84 o 0 0 6 23076.26 19545.00 936.19 o 2 0 6 13560.70 13004.07 308.82 o 4 0 6 1.00 3.93 11.96 o -5 1 6 19.70 26.27 14.80 o -4 1 6 256.93 262.94 18.51 o -3 1 6 22.53 35.18 4.93 o -2 1 6 145.45 154.97 6.20 o -1 1 6 425.69 438.97 12.59 o 0 1 6 3905.66 3918.24 68.29 o 1 1 6 5504.25 5382.42 83.65 o 2 1 6 545.03 516.63 9.65 o 3 1 6 580.36 598.11 15.50 o 4 1 6 231.87 251.84 14.43 o 5 1 6 5.51 24.54 12.15 o -5 2 6 234.00 174.44 16.21 o -4 2 6 1.01 6.62 7.67 o -3 2 6 1767.97 1820.93 137.73 o -2 2 6 501.90 557.14 28.70 o -1 2 6 1719.86 1626.56 94.14 o 0 2 6 663.68 712.59 14.05 o 1 2 6 82.04 80.70 4.24 o 2 2 6 42.58 53.50 3.94 o 3 2 6 1745.36 1696.45 35.94 o 4 2 6 38.47 47.57 7.55 o 5 2 6 116.34 104.73 21.58 o -4 3 6 117.85 131.85 14.63 o -3 3 6 45.86 57.07 6.56 o -2 3 6 473.47 434.80 24.92 o -1 3 6 2068.03 2052.01 42.52 o 0 3 6 100.00 98.88 4.18 o 1 3 6 3226.96 3100.57 54.08 o 2 3 6 717.50 719.12 15.22 o 3 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