#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/95/2229588.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_2229588_Fobs loop_ _publ_author_name 'Li, Jian' _publ_section_title ; Hexane-1,6-diaminium bis[3,4,5,6-tetrachloro-2-(methoxycarbonyl)benzoate] ; _journal_coeditor_code BT5475 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o901 _journal_volume 67 _journal_year 2011 _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 107.118 _cell_angle_gamma 90.000 _cell_length_a 31.2357 _cell_length_b 5.8911 _cell_length_c 18.3762 _exptl_crystal_F_000 1528.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file bt5475Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 110122c in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 368.42 _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 4 0 0 15674.26 18095.59 301.91 o 6 0 0 6809.57 7746.98 266.52 o 8 0 0 258.98 158.19 19.91 o 10 0 0 175.98 76.32 20.50 o 12 0 0 4413.49 4507.20 89.64 o 14 0 0 8512.68 8435.25 141.76 o 16 0 0 20853.92 22154.74 298.71 o 18 0 0 68.81 81.51 26.79 o 20 0 0 60.42 34.01 26.30 o 22 0 0 7515.29 7229.86 152.13 o 24 0 0 104.63 189.07 104.62 o 26 0 0 1315.48 1656.20 79.27 o 28 0 0 719.33 1016.11 132.66 o 30 0 0 5908.49 5820.60 197.76 o 32 0 0 1522.42 1391.76 120.84 o 1 1 0 17309.58 18293.54 425.02 o 3 1 0 14880.92 17169.70 171.98 o 5 1 0 33.22 26.89 16.59 o 7 1 0 16342.19 17389.61 352.93 o 9 1 0 63695.50 58402.92 416.20 o 11 1 0 802.16 632.33 25.36 o 13 1 0 2269.68 1835.14 39.59 o 15 1 0 5302.99 5067.01 73.66 o 17 1 0 1805.14 1953.99 46.40 o 19 1 0 728.24 842.03 35.25 o 21 1 0 709.48 874.53 39.29 o 23 1 0 1643.06 1740.76 52.50 o 25 1 0 5029.93 5075.46 112.84 o 27 1 0 1.71 66.75 32.48 o 29 1 0 1521.07 1730.22 241.55 o 31 1 0 155.19 252.88 63.16 o 33 1 0 376.07 265.68 60.52 o 35 1 0 38.26 82.07 55.40 o 0 2 0 3851.79 3450.37 101.48 o 2 2 0 1469.45 1554.52 38.42 o 4 2 0 7297.26 7856.50 102.12 o 6 2 0 6306.36 6766.37 106.16 o 8 2 0 15741.33 16930.82 251.15 o 10 2 0 9951.74 9807.38 95.13 o 12 2 0 338.60 300.07 19.31 o 14 2 0 4649.65 4439.32 60.75 o 16 2 0 70.94 49.84 17.54 o 18 2 0 585.57 691.05 61.37 o 20 2 0 1566.52 1739.14 61.40 o 22 2 0 5393.42 5256.61 111.81 o 24 2 0 3956.03 4143.72 132.93 o 26 2 0 1452.99 1598.88 97.21 o 28 2 0 144.63 34.61 59.82 o 30 2 0 49.91 87.58 49.82 o 32 2 0 100.04 133.25 100.21 o 34 2 0 114.66 135.22 60.02 o 1 3 0 19814.31 18767.22 519.09 o 3 3 0 3071.88 3094.46 66.14 o 5 3 0 101.34 88.89 21.38 o 7 3 0 1799.99 1725.43 43.34 o 9 3 0 16.90 27.64 16.47 o 11 3 0 251.13 189.29 32.48 o 13 3 0 374.63 369.29 62.79 o 15 3 0 444.16 383.52 32.66 o 17 3 0 3401.24 3283.03 87.80 o 19 3 0 830.56 704.53 72.86 o 21 3 0 1731.97 2007.78 95.13 o 23 3 0 130.12 136.07 48.82 o 25 3 0 364.01 448.31 74.78 o 27 3 0 212.46 233.53 71.70 o 29 3 0 133.30 127.07 59.87 o 31 3 0 70.92 6.22 48.61 o 0 4 0 9645.37 9693.60 248.76 o 2 4 0 7332.05 7118.35 121.56 o 4 4 0 556.77 633.64 35.57 o 6 4 0 126.70 94.34 28.65 o 8 4 0 28.51 36.09 19.92 o 10 4 0 5.82 -24.45 16.96 o 12 4 0 1749.91 1641.93 62.82 o 14 4 0 358.98 349.09 44.49 o 16 4 0 1513.08 1598.20 116.61 o 18 4 0 755.17 901.34 86.48 o 20 4 0 978.56 1132.76 99.94 o 22 4 0 334.83 341.32 66.97 o 24 4 0 47.59 22.59 47.87 o 26 4 0 255.41 291.49 72.52 o 28 4 0 168.69 65.07 57.33 o 1 5 0 265.74 318.39 40.40 o 3 5 0 801.80 845.25 44.37 o 5 5 0 1153.66 1022.75 44.78 o 7 5 0 865.13 759.48 57.00 o 9 5 0 1168.66 1033.78 55.61 o 11 5 0 49.21 44.23 30.11 o 13 5 0 44.49 4.37 41.46 o 15 5 0 651.71 712.12 128.72 o 17 5 0 211.09 222.79 68.83 o 19 5 0 290.17 180.96 60.76 o 21 5 0 49.31 16.25 50.98 o 23 5 0 264.07 392.85 77.23 o 0 6 0 0.16 4.01 56.75 o 2 6 0 1412.53 1429.61 102.97 o 4 6 0 37.61 86.70 44.91 o 6 6 0 259.52 231.76 55.11 o 8 6 0 182.11 92.47 49.98 o 10 6 0 448.96 419.28 71.07 o 12 6 0 797.57 899.26 93.41 o 14 6 0 661.85 527.15 83.42 o 16 6 0 14.42 -24.07 48.30 o 18 6 0 308.15 306.70 73.11 o -35 1 1 30.32 -34.85 68.50 o -33 1 1 141.51 83.62 54.74 o -31 1 1 908.82 1154.31 105.49 o -29 1 1 134.42 166.04 41.50 o -27 1 1 3426.75 3681.44 98.37 o -25 1 1 3629.74 3832.93 96.03 o -23 1 1 683.48 717.26 40.45 o -21 1 1 81.54 79.24 22.34 o -19 1 1 4757.91 4860.83 104.25 o -17 1 1 1813.84 1839.57 44.82 o -15 1 1 60.13 164.43 19.71 o -13 1 1 352.25 302.01 33.71 o -11 1 1 16089.04 15984.96 217.98 o -9 1 1 43639.01 44985.06 633.22 o -7 1 1 1728.05 1696.31 40.31 o -5 1 1 10829.17 11648.40 296.11 o -3 1 1 10980.61 11332.61 295.58 o -1 1 1 7662.49 7765.97 464.41 o 1 1 1 12387.87 12497.37 219.19 o 3 1 1 9214.54 9059.59 86.11 o 5 1 1 119980.38 114389.52 1333.05 o 7 1 1 2133.33 2251.56 33.74 o 9 1 1 494.77 367.60 19.49 o 11 1 1 2444.82 2322.07 45.54 o 13 1 1 3215.12 3532.58 57.03 o 15 1 1 98.97 107.06 20.23 o 17 1 1 3375.87 3331.27 61.56 o 19 1 1 3888.82 3506.17 67.00 o 21 1 1 1254.14 1287.25 44.69 o 23 1 1 121.39 139.65 28.40 o 25 1 1 5073.88 5038.97 93.55 o 27 1 1 582.66 889.01 81.18 o 29 1 1 744.47 862.34 83.14 o 31 1 1 166.41 135.66 67.43 o 33 1 1 106.08 42.30 53.70 o -34 2 1 59.49 80.71 56.41 o -32 2 1 0.63 -51.99 40.07 o -30 2 1 237.64 127.85 54.78 o -28 2 1 51.95 71.23 45.79 o -26 2 1 727.38 733.74 145.41 o -24 2 1 2936.81 3031.96 87.83 o -22 2 1 315.69 440.03 56.02 o -20 2 1 849.37 879.68 48.74 o -18 2 1 976.55 820.73 63.28 o -16 2 1 3230.63 3728.53 56.49 o -14 2 1 6892.00 6503.39 75.60 o -12 2 1 6981.25 7112.40 76.89 o -10 2 1 2252.51 2152.55 34.52 o -8 2 1 1887.27 1637.57 42.55 o -6 2 1 2207.82 2377.39 83.01 o -4 2 1 4163.01 3940.84 66.31 o -2 2 1 13245.07 14864.25 167.71 o 0 2 1 5599.86 5079.83 405.06 o 2 2 1 8137.86 7469.04 150.87 o 4 2 1 250.12 135.17 18.49 o 6 2 1 1065.38 1044.10 23.84 o 8 2 1 1712.76 1969.87 33.61 o 10 2 1 1345.48 1372.83 29.53 o 12 2 1 1234.42 1314.25 30.94 o 14 2 1 3882.10 4050.10 64.68 o 16 2 1 2346.05 1871.30 48.42 o 18 2 1 97.80 115.03 21.28 o 20 2 1 183.03 211.99 45.33 o 22 2 1 26.99 37.39 42.66 o 24 2 1 27.91 22.99 35.50 o 26 2 1 0.61 12.81 37.83 o 28 2 1 1055.70 1138.96 78.33 o 30 2 1 4.22 -56.23 42.18 o 32 2 1 245.31 161.35 65.95 o -31 3 1 29.86 -29.70 49.17 o -29 3 1 10.38 -46.52 64.63 o -27 3 1 33.93 24.81 46.73 o -25 3 1 341.13 312.29 62.06 o -23 3 1 5.21 -15.21 34.13 o -21 3 1 1367.64 1357.85 79.71 o -19 3 1 2590.60 2541.63 81.88 o -17 3 1 324.67 475.99 44.84 o -15 3 1 0.53 -6.25 18.91 o -13 3 1 672.96 543.31 41.46 o -11 3 1 38.83 2.13 16.21 o -9 3 1 6962.40 7221.97 112.58 o -7 3 1 14101.29 14324.59 317.40 o -5 3 1 1398.09 1122.30 50.23 o -3 3 1 58.16 104.65 40.72 o -1 3 1 92.69 91.46 26.39 o 1 3 1 116.29 119.85 21.82 o 3 3 1 540.75 410.76 27.39 o 5 3 1 4011.58 4201.36 67.12 o 7 3 1 7133.63 7185.58 94.22 o 9 3 1 5.44 -2.70 14.54 o 11 3 1 39.05 52.84 18.32 o 13 3 1 453.03 467.81 26.80 o 15 3 1 1151.39 1212.13 53.29 o 17 3 1 2.42 29.38 31.10 o 19 3 1 28.79 -6.67 31.38 o 21 3 1 288.64 69.82 43.68 o 23 3 1 2937.12 2943.47 117.74 o 25 3 1 236.75 225.91 57.37 o 27 3 1 60.54 43.43 50.61 o 29 3 1 48.85 -17.85 44.12 o 31 3 1 1.24 -26.38 48.43 o -28 4 1 87.33 137.91 66.96 o -26 4 1 804.01 918.93 134.26 o -24 4 1 0.03 -32.77 42.59 o -22 4 1 690.73 908.62 91.42 o -20 4 1 626.74 730.30 137.98 o -18 4 1 5.03 -4.52 53.13 o -16 4 1 1012.78 861.73 111.37 o -14 4 1 1254.83 1221.28 57.92 o -12 4 1 2177.69 2026.66 59.65 o -10 4 1 1167.60 1134.12 43.56 o -8 4 1 324.56 425.67 49.28 o -6 4 1 1738.09 1752.57 74.15 o -4 4 1 28.61 -29.42 19.61 o -2 4 1 1378.35 1482.80 53.73 o 0 4 1 2592.42 2333.85 108.66 o 2 4 1 112.20 138.61 23.50 o 4 4 1 9645.57 8896.19 118.73 o 6 4 1 337.38 456.12 55.12 o 8 4 1 753.92 723.16 44.00 o 10 4 1 7.04 -29.27 20.96 o 12 4 1 16.00 -25.93 25.75 o 14 4 1 25.18 38.24 28.49 o 16 4 1 89.68 52.76 40.04 o 18 4 1 2112.07 2153.34 171.58 o 20 4 1 33.67 35.06 45.91 o 22 4 1 27.63 -38.00 40.26 o 24 4 1 31.61 58.31 47.77 o 26 4 1 69.02 34.68 51.57 o 28 4 1 307.95 396.91 81.39 o -25 5 1 361.83 380.87 77.73 o -23 5 1 1005.51 1257.62 115.18 o -21 5 1 72.57 30.01 55.95 o -19 5 1 52.00 49.07 50.85 o -17 5 1 10.73 -16.86 52.61 o -15 5 1 220.59 215.51 43.50 o -13 5 1 931.01 1068.93 75.08 o -11 5 1 1480.39 1249.96 70.25 o -9 5 1 317.61 224.60 38.96 o -7 5 1 2413.57 2257.34 75.85 o -5 5 1 705.24 678.26 55.06 o -3 5 1 882.94 775.20 56.71 o -1 5 1 3.38 -32.79 24.92 o 1 5 1 2.09 -8.23 20.77 o 3 5 1 2947.74 2696.58 67.27 o 5 5 1 1523.45 1200.50 56.53 o 7 5 1 2026.53 1732.00 81.14 o 9 5 1 1483.20 1481.69 82.12 o 11 5 1 10.15 -31.08 37.98 o 13 5 1 449.78 573.66 74.83 o 15 5 1 35.69 -5.20 47.60 o 17 5 1 887.11 1245.39 106.16 o 19 5 1 298.19 182.87 60.57 o 21 5 1 653.71 605.04 87.64 o 23 5 1 547.85 587.12 88.10 o -18 6 1 297.07 260.38 71.04 o -16 6 1 33.58 -48.12 53.08 o -14 6 1 0.23 -47.87 64.29 o -12 6 1 533.30 673.24 91.07 o -10 6 1 146.09 203.40 57.68 o -8 6 1 58.53 0.95 33.44 o -6 6 1 33.18 10.12 38.17 o -4 6 1 154.85 69.26 47.00 o -2 6 1 1.60 13.19 43.99 o 0 6 1 151.64 121.46 41.20 o 2 6 1 118.06 119.25 42.35 o 4 6 1 429.12 392.44 92.00 o 6 6 1 0.83 -10.34 40.93 o 8 6 1 7.30 -9.75 34.79 o 10 6 1 1.74 -26.00 46.89 o 12 6 1 0.17 -53.30 43.69 o 14 6 1 58.42 75.53 57.43 o 16 6 1 18.39 -4.17 70.24 o -1 7 1 43.35 34.45 79.98 o -36 0 2 14.12 18.43 63.16 o -34 0 2 52.90 160.90 81.32 o -32 0 2 16.68 -49.00 46.60 o -30 0 2 39.29 3.87 59.55 o -28 0 2 11.60 9.38 32.76 o -26 0 2 321.31 474.43 56.16 o -24 0 2 204.80 212.18 45.87 o -22 0 2 142.85 200.40 52.21 o -20 0 2 223.28 377.46 43.55 o -18 0 2 6885.69 6583.73 130.41 o -16 0 2 19.51 29.75 20.58 o -14 0 2 14711.57 14354.73 205.13 o -12 0 2 20704.44 21655.72 274.72 o -10 0 2 8790.00 8712.94 128.97 o -8 0 2 135733.17 133508.86 2049.39 o -6 0 2 56.06 6.81 16.56 o -4 0 2 771.53 1090.47 28.54 o 0 0 2 24.02 58.08 12.82 o 2 0 2 23657.07 25550.46 403.12 o 4 0 2 14900.48 14149.04 243.96 o 6 0 2 1053.24 1195.37 34.74 o 8 0 2 27725.82 29651.88 349.05 o 10 0 2 3116.49 3550.43 86.73 o 12 0 2 5399.09 5877.56 124.45 o 14 0 2 35808.50 33679.62 414.95 o 16 0 2 17017.26 16922.65 245.33 o 18 0 2 1506.86 1208.59 56.34 o 20 0 2 441.56 687.14 71.70 o 22 0 2 1762.15 1452.02 67.92 o 24 0 2 1741.37 1801.84 79.75 o 26 0 2 667.87 919.14 100.41 o 28 0 2 2132.97 2626.53 103.66 o 30 0 2 6863.56 6953.88 241.02 o -35 1 2 63.21 16.16 69.03 o -33 1 2 157.09 70.56 46.85 o -31 1 2 8.28 2.96 34.39 o -29 1 2 8.07 91.82 35.97 o -27 1 2 845.98 925.31 96.39 o -25 1 2 1406.41 1369.32 66.91 o -23 1 2 844.00 813.09 37.88 o -21 1 2 3596.11 3746.09 70.59 o -19 1 2 4004.91 4649.97 75.94 o -17 1 2 15913.45 16558.29 169.31 o -15 1 2 926.06 673.09 37.20 o -13 1 2 2.68 -2.11 11.12 o -11 1 2 1383.16 1730.78 34.21 o -9 1 2 6493.00 6736.87 93.70 o -7 1 2 85.60 252.10 19.90 o -5 1 2 4285.64 4235.94 83.95 o -3 1 2 9960.61 9776.50 346.90 o -1 1 2 1.99 6.07 9.76 o 1 1 2 68532.03 67719.68 1029.04 o 3 1 2 37882.73 41489.55 400.85 o 5 1 2 132520.92 123331.00 1492.95 o 7 1 2 33887.90 33876.46 277.54 o 9 1 2 521.28 440.21 19.72 o 11 1 2 3090.76 3491.35 54.32 o 13 1 2 42.86 1.30 12.13 o 15 1 2 16.39 51.24 19.89 o 17 1 2 1174.72 1003.06 46.78 o 19 1 2 86.85 96.79 25.46 o 21 1 2 6985.82 7261.24 107.76 o 23 1 2 1229.07 1163.50 45.79 o 25 1 2 38.81 -23.86 25.99 o 27 1 2 639.96 690.32 76.20 o 29 1 2 432.40 471.36 69.40 o 31 1 2 1159.44 1217.51 117.10 o 33 1 2 49.04 47.96 60.55 o -34 2 2 497.63 575.94 84.03 o -32 2 2 1.12 65.34 49.74 o -30 2 2 665.01 761.94 85.58 o -28 2 2 2.34 -33.03 37.94 o -26 2 2 443.62 349.10 45.91 o -24 2 2 4209.89 4092.47 101.67 o -22 2 2 4437.54 4278.81 100.78 o -20 2 2 6829.60 6395.63 205.29 o -18 2 2 7108.89 6697.03 117.82 o -16 2 2 3282.12 3306.99 50.48 o -14 2 2 1877.85 1864.04 43.04 o -12 2 2 4849.80 4498.50 82.18 o -10 2 2 8115.21 6925.63 103.80 o -8 2 2 18748.63 17421.67 339.53 o -6 2 2 5519.88 5435.75 84.14 o -4 2 2 26963.14 26862.35 253.07 o -2 2 2 8584.40 10080.21 214.30 o 0 2 2 27245.84 31537.00 1062.45 o 2 2 2 2298.11 2584.74 41.84 o 4 2 2 45717.04 45427.86 373.13 o 6 2 2 41034.55 41776.89 308.27 o 8 2 2 2341.08 1986.21 33.43 o 10 2 2 10010.72 10073.33 97.86 o 12 2 2 6774.43 7383.27 91.27 o 14 2 2 26.17 16.67 18.57 o 16 2 2 178.00 269.46 25.00 o 18 2 2 768.27 717.60 42.68 o 20 2 2 1324.68 1309.03 52.99 o 22 2 2 705.30 813.03 77.13 o 24 2 2 50.56 63.15 41.11 o 26 2 2 5.00 -11.77 37.05 o 28 2 2 0.50 -3.15 44.34 o 30 2 2 14.57 -42.80 41.69 o 32 2 2 0.21 -56.04 37.36 o -31 3 2 379.82 308.43 67.57 o -29 3 2 116.23 93.11 55.17 o -27 3 2 54.08 4.50 42.32 o -25 3 2 2.39 -14.97 37.03 o -23 3 2 136.61 165.30 47.30 o -21 3 2 208.34 188.93 31.70 o -19 3 2 4801.59 4959.94 93.91 o -17 3 2 3810.17 3673.66 76.89 o -15 3 2 461.92 579.32 39.78 o -13 3 2 1184.46 1079.09 39.78 o -11 3 2 679.88 674.20 35.75 o -9 3 2 1667.77 1642.37 58.31 o -7 3 2 912.63 675.77 25.79 o -5 3 2 0.56 -14.71 12.43 o -3 3 2 10.24 -19.82 13.21 o -1 3 2 2838.51 3082.00 105.80 o 1 3 2 460.01 563.68 29.64 o 3 3 2 2450.35 2660.00 52.90 o 5 3 2 5160.83 5333.42 97.92 o 7 3 2 972.19 798.11 37.85 o 9 3 2 26501.16 26025.95 244.60 o 11 3 2 4201.16 4386.18 73.61 o 13 3 2 30.96 34.98 17.73 o 15 3 2 909.10 900.42 50.36 o 17 3 2 168.84 131.30 45.22 o 19 3 2 692.91 842.16 115.77 o 21 3 2 29.69 -20.18 38.89 o 23 3 2 26.23 2.93 39.06 o 25 3 2 1230.05 1238.32 83.85 o 27 3 2 44.06 -25.65 43.66 o 29 3 2 217.28 215.27 63.02 o -28 4 2 73.10 111.70 56.93 o -26 4 2 27.96 12.47 53.10 o -24 4 2 21.63 53.81 50.00 o -22 4 2 386.50 285.99 50.51 o -20 4 2 254.58 222.29 43.69 o -18 4 2 324.98 321.88 46.71 o -16 4 2 133.66 152.53 36.39 o -14 4 2 79.98 161.07 29.82 o -12 4 2 815.40 790.17 42.26 o -10 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