#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:14:57 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180837 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/68/2016848.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_2016848_Fobs loop_ _publ_author_name 'Cukiernik, Fabio D.' 'Zelcer, Andr\'es' 'Garland, Maria Teresa' 'Baggio, Ricardo' _publ_section_title ; Halogen bonding in 1,2-dibromo-4,5-dimethoxybenzene and 1,2-diiodo-4,5-dimethoxybenzene ; _journal_coeditor_code UK3001 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o604 _journal_page_last o608 _journal_volume 64 _journal_year 2008 _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.9934 _cell_length_b 13.8824 _cell_length_c 16.5057 _exptl_crystal_F_000 1424.00 _reflns_d_resolution_high 0.8110 _cod_data_source_file uk3001IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' i1 in Pbca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 445.38 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, 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 2 0 0 4838.56 5213.60 228.08 o 4 0 0 14659.24 15940.65 546.63 o 6 0 0 1027.76 970.96 81.55 o 8 0 0 22777.65 20980.60 987.85 o 10 0 0 1447.30 1878.26 141.19 o 2 1 0 60856.51 58447.89 2683.33 o 4 1 0 80239.83 75173.43 1831.90 o 6 1 0 138.42 142.70 61.98 o 8 1 0 4227.45 4247.04 143.06 o 10 1 0 56.25 24.76 187.92 o 0 2 0 18007.37 20030.09 450.31 o 2 2 0 165570.83 138027.34 2178.10 o 4 2 0 7371.51 7558.90 276.02 o 6 2 0 84473.50 77818.22 1859.72 o 8 2 0 2490.03 2357.81 133.56 o 10 2 0 34.00 278.53 102.36 o 2 3 0 179134.84 151746.72 2413.18 o 4 3 0 10.01 -135.07 147.63 o 6 3 0 3160.97 3376.67 158.10 o 8 3 0 782.19 748.40 98.13 o 10 3 0 4682.62 5098.31 251.74 o 0 4 0 198363.86 212880.84 3253.23 o 2 4 0 15.94 -130.90 130.90 o 4 4 0 8317.15 7641.09 307.13 o 6 4 0 1101.01 1101.06 86.14 o 8 4 0 8237.27 8140.09 358.96 o 10 4 0 90.03 -24.74 273.26 o 2 5 0 345.83 259.95 45.42 o 4 5 0 154575.55 135768.66 2599.31 o 6 5 0 4269.24 3834.83 178.29 o 8 5 0 6648.19 6087.78 278.78 o 10 5 0 95.12 -207.04 368.42 o 0 6 0 52055.30 58348.38 1340.99 o 2 6 0 32217.03 30625.74 847.50 o 4 6 0 3126.51 3209.82 155.31 o 6 6 0 11805.81 11373.55 480.86 o 8 6 0 1108.11 941.18 105.51 o 10 6 0 211.29 -83.77 307.65 o 2 7 0 126668.38 115849.76 2200.81 o 4 7 0 467.69 584.92 63.34 o 6 7 0 4007.64 3927.02 194.41 o 8 7 0 85.47 137.40 223.79 o 10 7 0 3040.77 3476.14 201.94 o 0 8 0 21449.53 22598.09 852.36 o 2 8 0 17824.20 17404.16 672.06 o 4 8 0 10066.70 10387.29 408.15 o 6 8 0 15620.30 13617.77 563.79 o 8 8 0 49.68 216.53 240.50 o 2 9 0 1735.92 1699.16 87.26 o 4 9 0 49504.18 45717.93 1404.45 o 6 9 0 632.26 161.78 325.47 o 8 9 0 2634.90 2878.46 177.98 o 0 10 0 95122.34 102478.78 2460.65 o 2 10 0 402.90 354.23 70.92 o 4 10 0 1570.17 1438.20 106.21 o 6 10 0 910.04 702.82 101.60 o 8 10 0 4253.23 4525.76 217.28 o 2 11 0 27898.02 24785.89 968.46 o 4 11 0 659.24 209.51 282.40 o 6 11 0 914.71 698.89 116.48 o 8 11 0 163.93 232.60 307.60 o 0 12 0 1.48 -232.08 239.31 o 2 12 0 11369.73 10328.96 465.31 o 4 12 0 798.24 833.83 95.83 o 6 12 0 8338.68 11255.95 487.60 o 2 13 0 1713.01 1348.97 121.52 o 4 13 0 5143.27 4772.98 224.95 o 6 13 0 3.33 -216.10 245.78 o 0 14 0 16910.34 17142.25 750.43 o 2 14 0 200.73 84.53 106.62 o 4 14 0 1348.86 1642.39 148.02 o 6 14 0 0.27 -17.88 273.17 o 2 15 0 3120.15 3808.88 186.01 o 4 15 0 2682.17 3149.27 184.46 o 0 16 0 631.36 639.57 137.68 o 2 16 0 3793.90 4761.39 225.72 o 1 1 1 371.98 395.84 13.07 o 2 1 1 41529.63 41493.07 832.01 o 3 1 1 40267.53 38681.85 626.45 o 4 1 1 27579.30 28760.23 503.24 o 5 1 1 16074.52 16371.41 313.30 o 6 1 1 4133.97 4225.85 99.83 o 7 1 1 1.40 -98.64 98.64 o 8 1 1 1340.58 1298.09 54.47 o 9 1 1 2286.32 2108.28 68.46 o 10 1 1 1382.20 1736.46 92.49 o 11 1 1 1838.94 2209.53 84.34 o 0 2 1 4176.12 4943.06 171.72 o 1 2 1 22851.25 25273.81 984.50 o 2 2 1 39305.57 37709.00 1875.77 o 3 2 1 1116.21 1340.87 46.48 o 4 2 1 446.42 550.00 55.19 o 5 2 1 336.49 220.78 55.94 o 6 2 1 2374.98 2681.27 93.71 o 7 2 1 2405.66 2488.94 88.11 o 8 2 1 1432.56 1197.73 126.39 o 9 2 1 584.30 656.65 252.87 o 10 2 1 28.32 123.50 208.77 o 1 3 1 16873.14 18076.43 761.26 o 2 3 1 36782.87 36607.08 2762.91 o 3 3 1 15670.76 15665.95 605.37 o 4 3 1 15428.95 15771.59 461.99 o 5 3 1 4549.86 4348.74 181.76 o 6 3 1 1897.38 2060.93 73.03 o 7 3 1 2.33 -16.48 148.29 o 8 3 1 10.28 -149.55 157.77 o 9 3 1 1632.37 1332.14 89.38 o 10 3 1 738.38 957.90 92.91 o 0 4 1 16640.04 16918.68 342.37 o 1 4 1 34159.81 36094.67 1108.53 o 2 4 1 24669.71 25603.74 932.38 o 3 4 1 6193.59 6817.86 179.10 o 4 4 1 3710.34 4005.17 126.39 o 5 4 1 4846.67 4639.23 156.35 o 6 4 1 4947.09 5128.01 244.40 o 7 4 1 7026.68 6440.46 212.27 o 8 4 1 2288.62 2093.75 94.93 o 9 4 1 1684.64 1430.20 88.81 o 10 4 1 91.82 1.44 297.05 o 1 5 1 608.24 631.89 34.02 o 2 5 1 764.91 669.75 47.90 o 3 5 1 5680.21 5410.83 168.39 o 4 5 1 3202.67 3430.94 108.66 o 5 5 1 1975.88 2126.07 96.85 o 6 5 1 0.33 79.07 79.53 o 7 5 1 352.23 426.36 58.45 o 8 5 1 30.42 -59.60 185.50 o 9 5 1 276.47 -12.09 491.15 o 10 5 1 85.52 70.46 177.52 o 0 6 1 30415.27 33429.99 698.72 o 1 6 1 36686.33 38710.52 1101.24 o 2 6 1 11422.10 11920.56 339.75 o 3 6 1 1441.76 1611.88 74.02 o 4 6 1 1915.10 2095.30 131.75 o 5 6 1 2701.94 2781.91 94.94 o 6 6 1 2463.96 2177.56 105.39 o 7 6 1 8993.93 8595.96 296.50 o 8 6 1 2552.98 2434.54 113.85 o 9 6 1 3086.12 3345.33 201.99 o 10 6 1 86.99 0.16 288.86 o 1 7 1 574.88 534.78 29.78 o 2 7 1 594.43 692.64 45.08 o 3 7 1 329.91 406.73 43.94 o 4 7 1 868.04 871.70 55.66 o 5 7 1 226.48 287.49 171.23 o 6 7 1 130.54 176.02 171.32 o 7 7 1 147.91 224.36 58.30 o 8 7 1 161.92 192.49 63.85 o 9 7 1 164.27 258.96 73.72 o 10 7 1 23.13 3.45 240.75 o 0 8 1 7395.69 8070.66 249.79 o 1 8 1 14077.51 13621.56 297.91 o 2 8 1 8991.15 8479.79 239.70 o 3 8 1 3182.91 3435.21 117.79 o 4 8 1 7.15 -68.97 132.37 o 5 8 1 6636.58 6662.55 263.19 o 6 8 1 3302.65 3264.63 142.20 o 7 8 1 4985.84 4555.94 158.34 o 8 8 1 973.29 1060.23 78.31 o 9 8 1 707.49 596.36 228.13 o 1 9 1 4729.12 4525.15 237.50 o 2 9 1 1994.65 1885.03 91.24 o 3 9 1 3027.08 3157.40 179.16 o 4 9 1 350.47 336.87 228.51 o 5 9 1 611.79 547.72 62.45 o 6 9 1 811.28 671.58 80.19 o 7 9 1 325.48 306.02 110.68 o 8 9 1 11.55 -142.74 211.90 o 9 9 1 147.28 389.14 80.89 o 0 10 1 6586.47 6272.79 194.06 o 1 10 1 8709.44 8320.24 278.46 o 2 10 1 379.33 462.30 187.39 o 3 10 1 1215.56 1237.77 68.12 o 4 10 1 17.33 -35.90 161.13 o 5 10 1 411.07 312.52 63.69 o 6 10 1 843.24 752.97 122.00 o 7 10 1 1586.74 1596.55 92.06 o 8 10 1 452.50 585.68 90.40 o 1 11 1 182.37 77.58 111.41 o 2 11 1 347.69 -0.18 148.71 o 3 11 1 7406.67 6879.52 219.28 o 4 11 1 2213.52 2020.97 276.93 o 5 11 1 4663.40 4032.93 212.73 o 6 11 1 563.10 525.51 99.91 o 7 11 1 122.02 -118.55 359.90 o 8 11 1 47.14 -186.16 186.16 o 0 12 1 1154.09 1376.30 87.04 o 1 12 1 91.09 110.43 101.73 o 2 12 1 2.48 -89.57 180.84 o 3 12 1 1044.57 870.32 71.51 o 4 12 1 36.49 -30.14 159.28 o 5 12 1 1772.70 1690.53 83.88 o 6 12 1 439.27 475.58 89.07 o 7 12 1 123.98 225.89 103.67 o 1 13 1 3542.87 3290.89 81.16 o 2 13 1 1995.56 1875.72 98.45 o 3 13 1 2675.85 2442.93 98.75 o 4 13 1 926.21 766.74 76.67 o 5 13 1 872.92 1051.50 92.38 o 6 13 1 381.73 559.72 87.42 o 7 13 1 242.19 342.50 105.67 o 0 14 1 1222.21 1168.81 106.70 o 1 14 1 362.29 255.41 54.43 o 2 14 1 212.81 95.55 101.48 o 3 14 1 966.80 808.40 95.49 o 4 14 1 12.34 11.23 240.08 o 5 14 1 129.05 -241.03 241.03 o 6 14 1 2.20 66.79 389.97 o 1 15 1 40.10 94.85 106.83 o 2 15 1 234.34 407.99 124.14 o 3 15 1 1970.07 2411.27 146.25 o 4 15 1 1409.37 1764.49 110.47 o 5 15 1 992.04 1283.60 107.28 o 0 16 1 359.02 432.44 435.08 o 1 16 1 1668.42 1654.99 156.33 o 2 16 1 10.58 -15.65 235.05 o 3 16 1 2.28 -102.02 246.69 o 1 17 1 938.81 1111.49 73.93 o 0 0 2 112421.45 113350.39 1650.36 o 1 0 2 73817.54 76906.98 2222.76 o 2 0 2 276.35 539.18 37.83 o 3 0 2 4945.80 5521.53 274.51 o 4 0 2 10885.09 12017.44 474.38 o 5 0 2 4111.14 4399.96 198.52 o 6 0 2 8383.53 8767.58 367.08 o 7 0 2 8771.57 8784.02 412.09 o 8 0 2 4055.77 3626.24 171.35 o 9 0 2 8366.24 8049.19 365.05 o 10 0 2 145.75 -169.40 374.97 o 11 0 2 10.29 -178.82 311.61 o 1 1 2 11483.57 12854.19 166.85 o 2 1 2 77812.51 75762.13 904.12 o 3 1 2 2395.73 2782.04 117.54 o 4 1 2 38355.41 38624.90 681.10 o 5 1 2 18290.61 19734.14 930.67 o 6 1 2 61.63 92.52 58.36 o 7 1 2 1486.67 1571.04 74.58 o 8 1 2 2283.70 2053.92 88.58 o 9 1 2 33.08 40.16 156.70 o 10 1 2 311.73 406.17 221.70 o 11 1 2 9.14 155.80 186.53 o 0 2 2 39641.86 43120.67 826.76 o 1 2 2 10762.41 12055.88 529.58 o 2 2 2 78578.25 78043.34 1326.92 o 3 2 2 54966.80 54574.14 1108.33 o 4 2 2 4853.30 5366.82 229.12 o 5 2 2 23975.95 24569.11 801.87 o 6 2 2 15379.13 15984.44 685.89 o 7 2 2 17002.63 15331.41 756.00 o 8 2 2 17.82 -65.82 261.02 o 9 2 2 689.81 122.48 315.56 o 10 2 2 2.43 128.60 106.15 o 1 3 2 92092.27 100509.47 3315.82 o 2 3 2 37199.19 38508.16 808.27 o 3 3 2 12580.43 12949.92 460.30 o 4 3 2 19356.30 19378.64 653.68 o 5 3 2 392.36 387.57 59.13 o 6 3 2 901.94 860.14 81.85 o 7 3 2 5880.07 5947.54 279.73 o 8 3 2 1073.07 1110.29 99.41 o 9 3 2 1170.50 1164.54 119.28 o 10 3 2 1187.82 1446.23 146.76 o 0 4 2 143568.80 152753.05 2499.13 o 1 4 2 62619.07 66354.86 2842.25 o 2 4 2 1795.61 2049.27 94.96 o 3 4 2 18471.97 20635.70 610.89 o 4 4 2 5013.60 5081.38 246.99 o 5 4 2 2.29 -89.79 165.50 o 6 4 2 5604.49 5322.04 257.75 o 7 4 2 3325.46 2983.37 151.22 o 8 4 2 2886.05 2701.18 141.82 o 9 4 2 2799.57 2704.95 155.47 o 10 4 2 128.74 6.09 295.76 o 1 5 2 3560.34 4283.44 151.13 o 2 5 2 11221.01 11842.34 439.74 o 3 5 2 32868.57 33262.16 882.47 o 4 5 2 21070.05 21087.30 714.52 o 5 5 2 35817.73 35156.21 1072.30 o 6 5 2 172.23 274.95 68.93 o 7 5 2 592.07 579.58 89.28 o 8 5 2 1958.11 1885.68 126.25 o 9 5 2 1467.56 1051.32 126.68 o 10 5 2 41.84 -38.81 300.99 o 0 6 2 29652.82 29842.04 882.52 o 1 6 2 3228.22 3763.40 119.56 o 2 6 2 7473.50 7428.62 270.78 o 3 6 2 11221.56 12272.72 507.41 o 4 6 2 4619.53 4491.74 198.22 o 5 6 2 4977.60 5005.51 240.26 o 6 6 2 11557.08 11403.41 458.28 o 7 6 2 1773.14 1727.46 121.61 o 8 6 2 695.32 701.76 103.79 o 9 6 2 191.59 180.47 188.47 o 10 6 2 133.40 70.04 269.88 o 1 7 2 42284.61 44646.88 923.59 o 2 7 2 46316.09 47583.73 1151.81 o 3 7 2 27925.00 27487.72 867.82 o 4 7 2 3988.61 4072.62 204.51 o 5 7 2 3008.15 2906.30 139.59 o 6 7 2 395.37 526.45 87.68 o 7 7 2 2892.44 2705.35 139.53 o 8 7 2 509.57 508.23 88.84 o 9 7 2 1813.05 2260.46 155.55 o 10 7 2 905.01 1044.35 143.52 o 0 8 2 34079.47 33597.80 1079.84 o 1 8 2 71.31 139.43 116.57 o 2 8 2 15101.27 16587.58 633.68 o 3 8 2 13428.50 12312.40 591.50 o 4 8 2 1622.43 1635.50 93.29 o 5 8 2 2469.92 2378.01 129.07 o 6 8 2 4730.86 4383.91 210.41 o 7 8 2 1532.40 1426.31 112.22 o 8 8 2 16.72 193.29 78.76 o 9 8 2 89.19 -203.99 362.70 o 1 9 2 497.60 501.76 53.57 o 2 9 2 7476.31 7297.68 327.15 o 3 9 2 14388.07 14272.07 665.60 o 4 9 2 22791.65 23681.62 920.51 o 5 9 2 15619.00 13938.19 539.18 o 6 9 2 309.66 233.17 88.77 o 7 9 2 678.37 645.58 96.15 o 8 9 2 1531.85 1692.13 154.63 o 9 9 2 813.98 797.55 146.15 o 0 10 2 22885.04 24945.79 1027.66 o 1 10 2 18368.47 19901.31 603.32 o 2 10 2 638.68 641.01 77.12 o 3 10 2 1341.06 1331.69 98.08 o 4 10 2 2610.30 2402.08 129.85 o 5 10 2 283.36 285.72 84.57 o 6 10 2 1369.76 1115.22 118.64 o 7 10 2 890.13 614.75 111.50 o 8 10 2 1203.06 1155.78 151.35 o 1 11 2 7170.57 6820.00 228.52 o 2 11 2 10824.03 9702.08 438.78 o 3 11 2 2296.90 2295.01 120.02 o 4 11 2 1705.75 1490.86 112.73 o 5 11 2 124.52 25.89 177.01 o 6 11 2 114.13 -303.37 303.37 o 7 11 2 161.84 117.26 381.46 o 8 11 2 297.75 74.27 418.20 o 0 12 2 1679.60 1579.79 125.42 o 1 12 2 3727.71 3672.31 125.71 o 2 12 2 5374.55 5106.08 242.94 o 3 12 2 7663.15 6727.81 322.68 o 4 12 2 414.79 88.05 218.02 o 5 12 2 3639.14 3137.40 163.74 o 6 12 2 3647.53 5107.72 252.78 o 7 12 2 3139.87 3825.14 189.00 o 1 13 2 3827.22 3539.78 127.10 o 2 13 2 2332.84 2227.69 134.14 o 3 13 2 8.36 46.42 234.37 o 4 13 2 2318.17 2079.86 139.43 o 5 13 2 418.07 155.49 366.23 o 6 13 2 10.08 11.41 205.46 o 7 13 2 703.93 157.91 382.20 o 0 14 2 10641.46 10071.61 471.92 o 1 14 2 8425.22 8098.70 271.00 o 2 14 2 226.50 154.61 85.68 o 3 14 2 694.10 171.31 299.50 o 4 14 2 514.37 627.12 119.71 o 5 14 2 99.88 47.19 299.92 o 6 14 2 228.15 529.66 115.38 o 1 15 2 293.72 482.54 132.55 o 2 15 2 1415.69 1814.16 144.23 o 3 15 2 617.73 307.38 319.20 o 4 15 2 1223.05 1416.83 149.82 o 5 15 2 1360.98 1654.01 156.00 o 0 16 2 1299.90 1173.76 167.84 o 1 16 2 310.78 392.37 115.89 o 2 16 2 463.85 668.86 119.67 o 3 16 2 565.81 361.04 368.29 o 1 1 3 60.29 93.85 25.91 o 2 1 3 83141.34 85016.53 1002.26 o 3 1 3 9184.26 10023.33 267.38 o 4 1 3 49276.35 50386.72 1468.20 o 5 1 3 2631.51 2864.69 97.41 o 6 1 3 8218.82 8702.64 451.67 o 7 1 3 966.11 1010.49 66.77 o 8 1 3 599.32 589.41 65.54 o 9 1 3 188.78 127.85 95.76 o 10 1 3 1706.57 2045.61 153.00 o 0 2 3 24785.77 26610.14 630.02 o 1 2 3 2594.51 2882.69 95.72 o 2 2 3 2975.86 3021.76 142.39 o 3 2 3 79.38 54.45 113.09 o 4 2 3 48.91 75.36 46.05 o 5 2 3 254.32 375.02 60.98 o 6 2 3 2513.02 2405.74 121.21 o 7 2 3 380.94 486.42 77.00 o 8 2 3 1185.11 1156.41 102.52 o 9 2 3 35.51 51.37 172.37 o 10 2 3 364.93 442.72 118.11 o 1 3 3 616.26 758.49 39.12 o 2 3 3 23858.57 25499.35 633.96 o 3 3 3 968.86 1069.08 59.50 o 4 3 3 31939.88 30718.08 872.78 o 5 3 3 2943.17 3154.96 153.56 o 6 3 3 4029.21 3684.44 186.01 o 7 3 3 102.10 181.19 74.23 o 8 3 3 738.26 289.36 314.17 o 9 3 3 45.89 -93.99 246.58 o 10 3 3 1860.47 2245.70 158.63 o 0 4 3 60323.95 66780.72 1333.09 o 1 4 3 2384.28 2619.90 84.91 o 2 4 3 17588.00 18834.13 547.83 o 3 4 3 31.55 106.18 126.73 o 4 4 3 685.48 893.58 66.53 o 5 4 3 351.77 342.41 65.20 o 6 4 3 14222.02 15796.46 706.67 o 7 4 3 410.79 116.66 143.72 o 8 4 3 2694.48 2512.26 135.14 o 9 4 3 324.46 288.01 87.24 o 10 4 3 447.60 86.51 379.20 o 1 5 3 867.88 935.80 91.31 o 2 5 3 3699.49 4097.33 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