#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218775.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_2218775_Fobs loop_ _publ_author_name 'Dong, Wen-Kui' 'Ding, Yu-Jie' 'Luo, Ya-Ling' 'Lv, Zhong-Wu' 'Wang, Li' _publ_section_title ; 3,3'-Dibromo-1,1'-[(propane-1,3-diyldioxy)bis(nitrilomethylidyne)]dibenzene ; _journal_coeditor_code NG2462 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1324 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 114.009 _cell_angle_gamma 90.000 _cell_length_a 24.3970 _cell_length_b 4.4848 _cell_length_c 17.1890 _exptl_crystal_F_000 872.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file ng2462Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 080529a in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 365.63 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 17193.61 13632.91 678.32 o 4 0 0 7374.39 6636.53 193.92 o 6 0 0 8358.55 7646.36 223.29 o 8 0 0 19192.63 17544.04 506.83 o 10 0 0 23767.08 24274.80 846.85 o 12 0 0 22838.67 25063.38 873.06 o 14 0 0 13853.95 14846.76 431.65 o 16 0 0 9515.71 10781.86 320.41 o 18 0 0 2057.40 2409.13 100.92 o 20 0 0 99.69 7.99 71.82 o 22 0 0 170.22 9.67 111.42 o 24 0 0 2759.88 3250.58 250.76 o 26 0 0 1184.85 1183.83 196.38 o 1 1 0 94.52 100.06 14.00 o 3 1 0 488.83 461.26 20.85 o 5 1 0 8115.37 8040.55 207.30 o 7 1 0 26439.77 25637.58 579.65 o 9 1 0 4611.19 4222.34 100.24 o 11 1 0 3583.88 3547.72 90.93 o 13 1 0 604.25 683.05 37.50 o 15 1 0 537.96 511.68 41.47 o 17 1 0 5074.47 5231.76 378.48 o 19 1 0 703.10 726.40 70.43 o 21 1 0 2643.42 3049.30 199.79 o 23 1 0 551.26 598.38 57.52 o 0 2 0 5.49 28.16 36.62 o 2 2 0 14.89 26.77 24.41 o 4 2 0 239.97 272.67 27.60 o 6 2 0 457.28 542.91 39.04 o 8 2 0 94.19 108.72 18.55 o 10 2 0 3166.17 3082.15 89.63 o 12 2 0 1292.45 1166.30 48.71 o 14 2 0 1092.46 1039.89 51.72 o 16 2 0 64.55 56.57 31.58 o 18 2 0 723.22 700.48 62.64 o 20 2 0 430.56 378.74 51.87 o 22 2 0 81.30 12.44 53.41 o 24 2 0 508.61 406.55 99.38 o 1 3 0 19.03 26.20 38.29 o 3 3 0 117.19 182.22 28.95 o 5 3 0 4876.36 5157.03 197.64 o 7 3 0 3140.89 3407.92 440.67 o 9 3 0 2876.38 3285.38 238.07 o 11 3 0 2168.31 1947.78 153.51 o 13 3 0 703.84 588.38 81.85 o 15 3 0 21.69 18.05 58.07 o 17 3 0 715.21 677.63 87.73 o 19 3 0 530.97 528.70 73.98 o 21 3 0 670.76 566.38 87.43 o 0 4 0 2621.17 2499.75 179.46 o 2 4 0 1551.19 1436.32 82.14 o 4 4 0 352.45 327.46 84.65 o 6 4 0 1.29 -23.08 54.62 o 8 4 0 240.95 123.85 156.02 o 10 4 0 22.82 5.15 83.58 o 12 4 0 1500.46 1543.48 485.39 o 14 4 0 644.41 673.57 157.95 o 16 4 0 191.64 214.41 81.25 o 5 5 0 146.83 -14.62 106.10 o 7 5 0 106.62 24.41 121.09 o 9 5 0 208.68 159.28 115.05 o -25 1 1 65.23 -95.96 78.06 o -23 1 1 436.07 460.76 52.72 o -21 1 1 1759.19 1831.85 188.66 o -19 1 1 1705.91 1879.11 190.36 o -17 1 1 4416.59 4836.34 287.81 o -15 1 1 1511.91 1468.95 65.14 o -13 1 1 6141.79 6561.29 224.99 o -11 1 1 105.62 107.10 16.40 o -9 1 1 869.79 861.75 32.69 o -7 1 1 5775.51 5560.99 128.44 o -5 1 1 20458.88 20510.57 788.43 o -3 1 1 11716.29 12795.57 402.88 o -1 1 1 28442.02 26187.37 1363.29 o 1 1 1 1503.60 1711.40 194.30 o 3 1 1 16800.03 17607.37 588.96 o 5 1 1 138.08 220.73 23.69 o 7 1 1 19805.01 19112.48 576.58 o 9 1 1 1770.24 1574.89 44.13 o 11 1 1 20921.93 20906.19 579.48 o 13 1 1 7382.17 7392.27 293.46 o 15 1 1 5001.26 5043.39 327.07 o 17 1 1 137.91 172.31 33.18 o 19 1 1 1981.51 2324.12 187.18 o 21 1 1 301.33 392.41 51.69 o 23 1 1 978.55 1194.34 154.13 o 25 1 1 872.95 1020.41 159.04 o -24 2 1 1903.56 2126.72 218.68 o -22 2 1 2242.53 2634.37 195.29 o -20 2 1 831.23 821.91 106.10 o -18 2 1 2125.02 2002.88 160.47 o -16 2 1 2180.97 2078.67 86.16 o -14 2 1 6083.71 5919.93 186.25 o -12 2 1 6761.03 6204.29 269.32 o -10 2 1 17394.56 17457.14 442.24 o -8 2 1 6598.65 6484.09 199.82 o -6 2 1 8551.63 8317.59 622.80 o -4 2 1 330.69 287.71 28.18 o -2 2 1 1722.85 1699.88 270.76 o 0 2 1 16024.41 17090.50 2053.88 o 2 2 1 25324.01 28183.39 1453.04 o 4 2 1 23367.96 25304.63 983.97 o 6 2 1 4673.28 4310.36 149.19 o 8 2 1 4223.97 4180.00 157.31 o 10 2 1 40.27 41.58 20.39 o 12 2 1 6084.93 5438.38 147.11 o 14 2 1 1662.57 1628.20 61.92 o 16 2 1 2089.57 1858.14 90.56 o 18 2 1 2843.21 2605.39 229.85 o 20 2 1 1871.59 1822.75 212.23 o 22 2 1 719.33 553.49 83.40 o -21 3 1 12.35 -46.13 66.77 o -19 3 1 187.55 136.30 68.23 o -17 3 1 895.80 852.26 89.92 o -15 3 1 1055.33 1114.42 96.74 o -13 3 1 2082.91 2103.24 247.50 o -11 3 1 2603.78 2767.00 415.36 o -9 3 1 2.24 -42.31 31.40 o -7 3 1 1899.30 2317.75 206.53 o -5 3 1 1304.29 1386.07 93.53 o -3 3 1 6886.71 7532.06 1331.00 o -1 3 1 2028.84 2109.24 171.30 o 1 3 1 929.34 960.31 120.91 o 3 3 1 200.73 272.08 34.11 o 5 3 1 594.31 635.72 44.84 o 7 3 1 1325.59 1392.04 111.12 o 9 3 1 1689.48 1722.27 93.27 o 11 3 1 2135.40 1831.82 233.84 o 13 3 1 1461.12 1344.10 72.47 o 15 3 1 277.43 240.58 61.47 o 17 3 1 95.21 178.82 63.94 o 19 3 1 441.59 449.41 69.33 o 21 3 1 706.37 676.71 104.35 o -18 4 1 6.39 -15.25 78.07 o -16 4 1 420.75 472.99 89.37 o -14 4 1 39.49 17.48 80.91 o -12 4 1 0.43 -71.37 79.18 o -10 4 1 179.90 117.08 82.13 o -8 4 1 30.95 -74.97 78.41 o -6 4 1 3.57 -343.09 237.59 o -4 4 1 1.77 33.35 50.51 o -2 4 1 1.82 22.64 38.47 o 0 4 1 23.59 121.57 83.02 o 2 4 1 3.03 6.09 59.40 o 4 4 1 0.85 15.49 46.91 o 6 4 1 10.62 -80.63 272.03 o 8 4 1 10.05 -95.35 225.14 o 10 4 1 694.61 623.97 245.14 o 12 4 1 51.57 52.11 80.52 o 14 4 1 208.57 209.00 76.94 o 16 4 1 7.69 11.12 76.11 o -9 5 1 79.88 35.29 122.06 o -7 5 1 134.50 39.76 108.28 o -5 5 1 471.03 188.28 116.62 o -3 5 1 17.07 -143.45 105.74 o -1 5 1 75.14 29.49 68.64 o 7 5 1 40.21 -4.11 109.61 o -26 0 2 150.35 -81.33 110.21 o -24 0 2 558.99 637.48 115.41 o -22 0 2 3022.42 3798.75 230.70 o -20 0 2 6847.09 8949.15 334.89 o -18 0 2 8717.16 8763.93 330.37 o -16 0 2 6521.77 6451.21 210.35 o -14 0 2 161.74 198.04 24.95 o -12 0 2 14400.25 14560.88 421.45 o -10 0 2 8978.56 8481.25 247.03 o -8 0 2 11690.79 11286.97 326.45 o -6 0 2 133683.78 115661.15 3330.17 o -4 0 2 4556.42 4954.40 350.34 o -2 0 2 5612.91 6930.90 363.87 o 0 0 2 5532.79 6070.06 226.14 o 2 0 2 172.01 231.63 17.86 o 6 0 2 43313.96 38167.90 1275.24 o 8 0 2 25421.67 23664.85 749.12 o 10 0 2 19694.43 21818.98 762.22 o 12 0 2 2999.46 3347.98 112.01 o 14 0 2 52.57 11.89 30.47 o 16 0 2 501.20 538.80 46.78 o 20 0 2 1282.02 1484.02 179.94 o 22 0 2 5637.24 6974.65 414.27 o 24 0 2 940.94 866.24 184.54 o -27 1 2 799.13 861.78 246.23 o -25 1 2 1189.25 1238.27 170.72 o -23 1 2 1805.50 1954.85 267.58 o -21 1 2 16.93 -50.95 33.97 o -19 1 2 1.23 -23.85 31.90 o -17 1 2 1399.83 1407.53 78.49 o -15 1 2 4396.83 4280.03 171.80 o -13 1 2 10784.03 11317.48 275.99 o -11 1 2 13463.46 13729.53 311.78 o -9 1 2 12639.28 12208.51 339.77 o -7 1 2 920.15 925.92 36.80 o -5 1 2 5100.90 5537.18 166.00 o -3 1 2 9167.99 10734.36 555.66 o -1 1 2 45198.43 54289.82 2806.34 o 1 1 2 100076.80 89466.09 6669.40 o 3 1 2 125.76 138.13 21.51 o 5 1 2 3597.94 3575.79 166.95 o 7 1 2 321.64 242.42 55.95 o 9 1 2 7912.56 6872.88 178.00 o 11 1 2 10491.46 10057.75 379.81 o 13 1 2 2490.58 2295.02 116.98 o 15 1 2 11652.54 11774.89 562.54 o 17 1 2 1468.50 1578.63 141.53 o 19 1 2 40.21 73.35 44.02 o 21 1 2 16.16 27.82 63.90 o 23 1 2 726.80 975.77 225.38 o -24 2 2 225.26 233.18 71.40 o -22 2 2 3.75 -46.44 62.83 o -20 2 2 0.03 -27.60 52.29 o -18 2 2 603.89 597.87 105.08 o -16 2 2 1294.37 1244.33 115.71 o -14 2 2 215.39 208.36 29.88 o -12 2 2 535.60 521.63 37.89 o -10 2 2 1004.24 992.16 43.28 o -8 2 2 269.78 297.21 24.88 o -6 2 2 119.53 158.46 17.80 o -4 2 2 211.35 204.52 20.40 o -2 2 2 91.94 65.63 27.99 o 0 2 2 480.42 388.02 45.79 o 2 2 2 71.48 139.89 38.97 o 4 2 2 842.85 920.84 89.10 o 6 2 2 2250.60 2404.97 97.36 o 8 2 2 1744.17 1747.71 93.66 o 10 2 2 1259.43 1302.30 69.86 o 12 2 2 537.77 490.06 39.41 o 14 2 2 120.92 118.72 29.64 o 16 2 2 271.77 307.42 35.63 o 18 2 2 53.12 32.75 44.76 o 20 2 2 4.91 80.14 72.27 o 22 2 2 72.33 81.52 59.94 o -21 3 2 235.17 165.31 76.87 o -19 3 2 684.75 586.28 79.23 o -17 3 2 815.96 750.91 92.11 o -15 3 2 69.59 36.50 61.90 o -13 3 2 1351.57 1425.70 210.52 o -11 3 2 4450.79 4926.36 688.84 o -9 3 2 892.97 783.69 53.27 o -7 3 2 1395.28 1395.92 107.43 o -5 3 2 107.18 55.50 35.68 o -3 3 2 2610.67 2857.55 659.23 o -1 3 2 4847.16 5305.34 1163.83 o 1 3 2 3979.98 4054.73 371.60 o 3 3 2 2109.41 1882.12 208.95 o 5 3 2 475.54 454.00 52.76 o 7 3 2 22.30 35.64 38.27 o 9 3 2 1.01 16.07 47.01 o 11 3 2 526.71 482.42 47.34 o 13 3 2 1156.78 1076.64 65.64 o 15 3 2 981.32 918.92 62.70 o 17 3 2 791.25 689.28 80.24 o 19 3 2 454.73 416.02 62.90 o -18 4 2 874.94 921.08 118.04 o -16 4 2 53.24 86.27 90.81 o -14 4 2 73.70 58.76 90.25 o -12 4 2 415.61 443.46 98.71 o -10 4 2 632.67 650.18 221.39 o -8 4 2 1032.66 993.02 466.23 o -6 4 2 1511.95 1611.01 705.94 o -4 4 2 1080.69 1015.92 176.22 o -2 4 2 132.85 164.50 78.61 o 0 4 2 83.84 101.39 48.42 o 2 4 2 37.29 -4.11 47.34 o 4 4 2 536.16 564.97 67.96 o 6 4 2 2873.02 2755.03 173.48 o 8 4 2 1222.67 1322.28 306.35 o 10 4 2 865.28 682.89 191.24 o 12 4 2 25.88 28.78 72.10 o 14 4 2 0.74 31.37 69.66 o 16 4 2 199.65 251.55 74.20 o -9 5 2 94.92 95.26 147.92 o -7 5 2 21.92 -72.55 103.00 o -5 5 2 31.12 -63.57 99.46 o -3 5 2 202.32 -7.86 102.24 o -1 5 2 76.27 76.86 72.87 o 1 5 2 35.13 110.55 82.42 o -27 1 3 759.01 713.07 233.60 o -25 1 3 548.93 596.98 79.27 o -23 1 3 2390.50 2420.63 314.53 o -21 1 3 1065.83 1013.25 118.25 o -19 1 3 404.57 483.30 39.19 o -17 1 3 0.93 -8.38 21.52 o -15 1 3 1706.18 1656.51 55.08 o -13 1 3 4869.25 4717.54 112.62 o -11 1 3 13202.57 13500.33 341.91 o -9 1 3 15484.89 15165.02 599.04 o -7 1 3 18191.38 16708.50 1369.21 o -5 1 3 1256.46 1310.34 118.95 o -3 1 3 8822.42 10584.14 545.87 o -1 1 3 21687.64 21948.11 1756.78 o 1 1 3 68142.05 68027.32 5395.17 o 3 1 3 5198.27 4953.10 339.76 o 5 1 3 21493.32 19362.99 1025.39 o 7 1 3 610.07 393.96 78.91 o 9 1 3 3769.45 3729.51 119.31 o 11 1 3 278.33 328.54 37.75 o 13 1 3 2724.42 2623.58 116.26 o 15 1 3 33.94 24.71 30.00 o 17 1 3 2890.35 3101.34 196.67 o 19 1 3 2160.44 2389.44 176.11 o 21 1 3 1205.34 1412.83 141.14 o 23 1 3 267.84 306.66 268.53 o -26 2 3 98.65 34.18 73.14 o -24 2 3 356.68 422.05 74.31 o -22 2 3 738.92 574.85 88.10 o -20 2 3 739.75 766.65 157.59 o -18 2 3 3547.95 3734.80 301.52 o -16 2 3 9455.21 10415.98 456.57 o -14 2 3 3482.76 3598.13 194.26 o -12 2 3 5863.25 5698.91 349.50 o -10 2 3 7.24 -9.35 17.84 o -8 2 3 1846.74 1756.41 96.39 o -6 2 3 15609.64 15891.51 992.84 o -4 2 3 14418.73 14666.53 1622.26 o -2 2 3 10796.24 10521.49 1245.21 o 0 2 3 9144.59 9097.26 962.52 o 2 2 3 9862.84 11278.91 1383.11 o 4 2 3 4841.05 5101.96 485.37 o 6 2 3 5877.95 5459.56 453.27 o 8 2 3 8454.69 7711.13 463.59 o 10 2 3 7907.02 6960.71 214.65 o 12 2 3 13385.62 10837.71 333.05 o 14 2 3 5802.57 4697.59 147.45 o 16 2 3 375.78 326.95 43.87 o 18 2 3 278.97 288.63 62.75 o 20 2 3 600.46 627.26 109.86 o 22 2 3 1240.11 1295.51 139.41 o -23 3 3 1049.81 1087.69 114.02 o -21 3 3 519.75 620.88 91.54 o -19 3 3 310.73 436.58 80.97 o -17 3 3 361.11 494.48 78.82 o -15 3 3 456.38 467.92 71.17 o -13 3 3 1626.37 1646.43 258.62 o -11 3 3 281.74 367.09 55.50 o -9 3 3 2710.42 2688.38 346.11 o -7 3 3 1538.79 1530.77 118.00 o -5 3 3 537.19 490.51 40.07 o -3 3 3 69.03 -0.91 36.77 o -1 3 3 752.14 708.10 62.38 o 1 3 3 3204.34 3404.78 330.64 o 3 3 3 3096.93 2990.08 470.46 o 5 3 3 1479.49 1441.68 271.43 o 7 3 3 557.36 541.25 109.73 o 9 3 3 34.86 1.98 62.54 o 11 3 3 499.87 490.41 71.42 o 13 3 3 668.10 659.21 56.96 o 15 3 3 938.43 891.17 62.00 o 17 3 3 486.23 493.35 72.83 o 19 3 3 506.39 474.31 74.08 o -18 4 3 68.33 56.25 95.86 o -16 4 3 24.20 -34.43 93.53 o -14 4 3 306.75 464.72 138.98 o -12 4 3 377.43 426.97 122.78 o -10 4 3 682.69 746.74 274.33 o -8 4 3 3.02 -100.20 80.17 o -6 4 3 158.65 336.31 177.83 o -4 4 3 3.17 32.94 86.23 o -2 4 3 780.06 698.91 60.94 o 0 4 3 17.04 11.70 49.18 o 2 4 3 0.14 -37.29 44.92 o 4 4 3 200.99 161.65 56.33 o 6 4 3 4.70 2.98 55.37 o 8 4 3 123.40 168.73 57.45 o 10 4 3 16.56 43.08 58.55 o 12 4 3 5.78 34.55 66.04 o 14 4 3 97.50 188.03 72.95 o -9 5 3 69.37 59.45 112.83 o -7 5 3 51.67 -2.30 105.74 o -5 5 3 83.88 28.64 108.04 o -3 5 3 381.93 313.36 83.63 o -1 5 3 365.38 324.48 89.13 o 1 5 3 114.30 146.36 111.36 o 3 5 3 23.85 37.67 63.86 o -24 0 4 2793.04 3354.15 167.49 o -22 0 4 587.21 574.34 63.59 o -20 0 4 267.80 194.00 35.52 o -18 0 4 572.27 626.54 54.62 o -16 0 4 6662.73 5902.01 177.94 o -14 0 4 14154.81 13283.80 385.54 o -12 0 4 46472.92 46176.46 1337.88 o -10 0 4 19400.73 18276.13 553.65 o -8 0 4 17697.75 17980.76 1174.53 o -6 0 4 2636.44 2975.90 193.42 o -4 0 4 9148.60 11961.74 434.47 o -2 0 4 49564.55 53071.21 1919.36 o 0 0 4 89935.37 85342.00 3079.01 o 4 0 4 25706.72 24136.84 873.52 o 6 0 4 3398.33 3528.96 138.32 o 8 0 4 186.47 134.38 54.26 o 10 0 4 8713.38 9131.67 445.69 o 12 0 4 17946.55 20181.13 759.43 o 14 0 4 7069.07 8826.58 336.55 o 16 0 4 20897.87 28088.55 1441.60 o 18 0 4 54.21 28.40 109.73 o 20 0 4 71.82 42.78 121.21 o 22 0 4 26.17 -47.25 129.07 o -27 1 4 10.02 -94.99 98.61 o -25 1 4 107.51 -8.60 47.03 o -23 1 4 775.62 668.16 105.30 o -21 1 4 1897.82 1887.00 157.57 o -19 1 4 3485.96 3529.38 227.89 o -17 1 4 3642.63 3665.04 118.32 o -15 1 4 1740.21 1664.98 56.10 o -13 1 4 160.94 260.99 23.49 o -11 1 4 3344.86 3277.19 88.45 o -9 1 4 413.99 412.86 27.33 o -7 1 4 8498.28 8097.07 456.66 o -5 1 4 39116.20 38392.08 2710.93 o -3 1 4 342.37 412.29 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