#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/97/2229708.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_2229708_Fobs loop_ _publ_author_name 'Li, Jian' _publ_section_title ; 2-Methylpropan-2-aminium 3,4,5,6-tetrabromo-2-(methoxycarbonyl)benzoate methanol monosolvate ; _journal_coeditor_code IS2668 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o869 _journal_volume 67 _journal_year 2011 _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 107.316 _cell_angle_gamma 90.000 _cell_length_a 12.3832 _cell_length_b 8.4001 _cell_length_c 20.6394 _exptl_crystal_F_000 1160.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file is2668Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 101206c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 465.33 _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 2 0 0 10531.91 11468.24 227.60 o 3 0 0 3388.46 3353.72 83.28 o 4 0 0 64197.93 65877.90 1248.97 o 5 0 0 2242.96 2351.11 84.61 o 6 0 0 11232.18 11342.42 252.11 o 7 0 0 7354.66 7777.22 239.74 o 8 0 0 524.83 626.75 80.94 o 9 0 0 9355.17 9546.09 346.45 o 10 0 0 499.60 536.73 98.11 o 11 0 0 2476.86 3093.37 419.55 o 12 0 0 1560.13 2028.16 218.41 o 13 0 0 1963.36 2845.05 400.75 o 14 0 0 673.04 846.88 340.35 o 1 1 0 11840.38 11808.68 291.63 o 2 1 0 6788.93 7151.96 157.25 o 3 1 0 6641.16 6833.65 117.89 o 4 1 0 87878.87 87058.55 1163.45 o 5 1 0 24242.80 24717.55 348.98 o 6 1 0 4924.90 5060.98 100.67 o 7 1 0 12484.56 12930.79 208.02 o 8 1 0 24974.58 24963.80 369.78 o 9 1 0 9068.59 9181.45 205.51 o 10 1 0 239.00 278.82 80.96 o 11 1 0 35.79 -129.62 86.41 o 12 1 0 632.24 651.91 150.82 o 13 1 0 3.72 -182.89 154.69 o 0 2 0 78762.65 70514.02 1626.22 o 1 2 0 93171.05 83394.91 1549.72 o 2 2 0 12.67 -9.32 21.91 o 3 2 0 32459.11 32791.55 634.91 o 4 2 0 8802.28 9050.72 160.20 o 5 2 0 8172.98 8065.67 152.04 o 6 2 0 3380.13 3329.63 94.58 o 7 2 0 16.64 -19.25 53.60 o 8 2 0 4156.35 3977.43 122.84 o 9 2 0 170.55 158.47 74.44 o 10 2 0 172.46 226.18 99.52 o 11 2 0 2144.52 2377.29 149.71 o 12 2 0 2998.72 3055.61 362.35 o 13 2 0 25.23 161.74 201.86 o 1 3 0 1981.37 1790.72 64.21 o 2 3 0 413.40 382.02 41.23 o 3 3 0 20933.04 20330.55 358.86 o 4 3 0 22569.67 23074.72 469.79 o 5 3 0 1130.28 1179.57 68.35 o 6 3 0 1475.34 1678.36 138.60 o 7 3 0 22148.31 22209.47 411.95 o 8 3 0 8023.83 8026.39 243.39 o 9 3 0 1094.87 1087.81 118.72 o 10 3 0 696.26 808.01 143.44 o 11 3 0 1476.02 1869.19 208.81 o 12 3 0 6.63 -90.10 177.90 o 13 3 0 30.44 -210.51 200.17 o 0 4 0 12421.49 13055.22 351.32 o 1 4 0 18918.79 18492.81 336.09 o 2 4 0 3960.53 3926.68 108.94 o 3 4 0 4706.61 4414.53 126.33 o 4 4 0 1667.39 1725.79 100.60 o 5 4 0 6232.75 6244.85 184.34 o 6 4 0 2.39 71.21 51.13 o 7 4 0 205.06 180.09 119.70 o 8 4 0 4434.94 4086.20 188.88 o 9 4 0 244.91 254.68 163.28 o 10 4 0 1.64 9.63 167.08 o 11 4 0 1000.33 1059.58 190.07 o 12 4 0 589.44 675.98 199.86 o 1 5 0 39.86 50.57 56.65 o 2 5 0 1493.22 1484.20 83.05 o 3 5 0 451.58 354.68 65.12 o 4 5 0 155.87 193.50 59.64 o 5 5 0 39.75 54.12 77.19 o 6 5 0 1932.72 2029.93 184.24 o 7 5 0 3095.92 2897.33 453.71 o 8 5 0 2184.75 2210.43 209.26 o 9 5 0 427.22 495.99 175.94 o 10 5 0 972.07 987.56 201.61 o 11 5 0 111.07 -10.98 190.62 o 12 5 0 125.17 24.52 185.82 o 0 6 0 361.29 557.57 183.88 o 1 6 0 298.18 254.04 79.04 o 2 6 0 507.50 680.21 108.57 o 3 6 0 70.09 114.56 96.25 o 4 6 0 2322.70 2583.85 248.12 o 5 6 0 246.18 260.86 143.37 o 6 6 0 16.90 133.17 148.71 o 7 6 0 393.17 354.83 161.87 o 8 6 0 797.73 944.00 188.42 o 9 6 0 103.70 29.31 137.53 o 10 6 0 516.55 608.98 196.23 o 11 6 0 292.47 41.41 204.06 o 1 7 0 60.86 31.88 88.91 o 2 7 0 1810.78 1963.74 151.76 o 3 7 0 61.48 202.60 113.03 o 4 7 0 170.28 234.45 154.74 o 5 7 0 167.64 216.40 170.36 o 6 7 0 700.00 530.36 180.67 o 7 7 0 71.08 304.92 174.34 o 8 7 0 41.73 -69.90 175.57 o 9 7 0 1.41 -8.41 192.32 o 10 7 0 293.78 185.61 210.33 o 0 8 0 37.93 250.86 237.33 o 1 8 0 217.79 194.17 132.26 o 2 8 0 4.56 -44.05 125.22 o 3 8 0 10.27 5.87 168.89 o 4 8 0 94.97 -99.95 167.27 o 5 8 0 32.54 123.02 163.68 o 6 8 0 17.55 54.92 186.47 o 7 8 0 12.49 -239.51 175.52 o 8 8 0 85.40 278.88 202.38 o 1 9 0 91.56 -35.62 179.98 o 2 9 0 262.41 432.57 198.49 o 3 9 0 16.07 -260.40 187.50 o 4 9 0 275.97 305.21 200.27 o 5 9 0 761.59 811.78 225.71 o 6 9 0 9.92 50.56 207.44 o -14 1 1 462.15 482.40 249.66 o -13 1 1 203.87 18.83 155.52 o -12 1 1 591.83 633.32 153.65 o -11 1 1 6.56 -39.94 93.69 o -10 1 1 697.93 739.64 86.99 o -9 1 1 1317.87 1446.61 81.06 o -8 1 1 1950.47 2081.61 77.97 o -7 1 1 95.06 107.37 41.62 o -6 1 1 2330.34 2425.29 68.56 o -5 1 1 5804.32 5626.08 109.89 o -4 1 1 402.33 424.99 27.35 o -3 1 1 9598.47 10117.80 182.91 o -2 1 1 8964.10 9369.94 316.87 o -1 1 1 80.72 82.55 18.41 o 0 1 1 10047.60 10304.46 249.74 o 1 1 1 5093.04 5573.93 164.46 o 2 1 1 3540.35 3583.60 74.46 o 3 1 1 398.28 421.69 27.39 o 4 1 1 14230.16 14802.52 236.59 o 5 1 1 9594.96 9726.61 154.04 o 6 1 1 6.18 -0.83 39.54 o 7 1 1 165.23 120.16 44.02 o 8 1 1 2928.52 3023.90 94.39 o 9 1 1 890.44 1064.40 74.31 o 10 1 1 886.27 979.46 97.94 o 11 1 1 5.80 -25.38 88.47 o 12 1 1 291.01 352.22 146.85 o 13 1 1 160.19 127.76 199.05 o -13 2 1 105.51 -29.91 231.41 o -12 2 1 343.96 198.38 124.58 o -11 2 1 290.79 183.24 111.57 o -10 2 1 3134.99 3707.80 160.68 o -9 2 1 6.40 4.12 69.74 o -8 2 1 3.45 -69.67 59.79 o -7 2 1 1682.43 1636.24 90.68 o -6 2 1 17000.25 16940.34 283.21 o -5 2 1 238.96 283.76 40.84 o -4 2 1 198.02 198.65 50.97 o -3 2 1 11139.67 10932.99 231.94 o -2 2 1 6.34 66.06 30.28 o -1 2 1 62519.01 58375.11 954.68 o 0 2 1 18071.41 18331.92 350.02 o 1 2 1 41168.34 40586.11 717.67 o 2 2 1 261.05 265.23 38.24 o 3 2 1 42665.30 42141.47 805.75 o 4 2 1 131.71 163.09 45.19 o 5 2 1 1540.73 1574.58 112.18 o 6 2 1 640.79 680.79 57.19 o 7 2 1 4275.85 4406.79 119.85 o 8 2 1 961.72 945.41 83.90 o 9 2 1 143.16 200.36 78.75 o 10 2 1 3523.05 3889.02 162.23 o 11 2 1 275.16 246.37 115.63 o 12 2 1 1061.14 1357.32 161.62 o 13 2 1 63.00 19.27 280.50 o -13 3 1 61.67 39.10 194.54 o -12 3 1 3.53 -70.40 137.72 o -11 3 1 11.36 -103.92 106.95 o -10 3 1 457.94 453.75 100.84 o -9 3 1 48.71 38.62 90.25 o -8 3 1 21.44 -117.60 78.40 o -7 3 1 919.64 842.04 69.31 o -6 3 1 1786.59 1751.26 100.76 o -5 3 1 9765.82 9861.83 232.42 o -4 3 1 2348.92 2256.44 109.39 o -3 3 1 5407.00 5226.80 137.69 o -2 3 1 11276.76 10894.78 204.25 o -1 3 1 16731.49 16319.13 289.79 o 0 3 1 2295.19 2284.57 71.46 o 1 3 1 61.93 79.67 35.38 o 2 3 1 1428.98 1496.17 62.50 o 3 3 1 6983.90 7256.70 153.65 o 4 3 1 2257.31 2117.17 93.89 o 5 3 1 9663.02 9414.60 199.09 o 6 3 1 9271.56 9012.82 198.30 o 7 3 1 13214.66 13094.63 271.44 o 8 3 1 2676.28 2743.86 123.29 o 9 3 1 1078.84 1211.19 135.24 o 10 3 1 2673.62 2944.22 222.47 o 11 3 1 2246.25 1967.11 221.55 o 12 3 1 187.11 -245.16 182.11 o 13 3 1 119.42 -99.07 199.06 o -13 4 1 332.98 -79.16 246.97 o -12 4 1 29.88 -109.45 189.67 o -11 4 1 1179.81 1167.54 207.35 o -10 4 1 221.04 252.34 167.55 o -9 4 1 3397.37 3697.43 199.77 o -8 4 1 60.51 -138.47 94.42 o -7 4 1 1258.74 1422.66 120.30 o -6 4 1 552.74 605.91 75.18 o -5 4 1 4343.00 4271.68 115.91 o -4 4 1 346.20 428.53 53.05 o -3 4 1 1.01 -32.08 41.13 o -2 4 1 32036.47 30671.83 529.18 o -1 4 1 5892.43 5654.20 133.59 o 0 4 1 6.91 21.92 43.06 o 1 4 1 6758.40 6499.70 149.40 o 2 4 1 34914.95 34357.07 592.36 o 3 4 1 7317.85 7193.64 202.30 o 4 4 1 1732.11 1722.73 78.43 o 5 4 1 122.21 58.04 80.82 o 6 4 1 6439.93 6549.05 169.04 o 7 4 1 1267.35 1156.54 110.82 o 8 4 1 159.55 16.00 119.79 o 9 4 1 932.68 949.13 177.24 o 10 4 1 359.30 290.58 178.62 o 11 4 1 3720.72 4000.23 427.05 o 12 4 1 42.34 -179.37 184.97 o -12 5 1 94.72 15.55 208.43 o -11 5 1 23.87 172.54 194.57 o -10 5 1 3.97 -243.28 171.47 o -9 5 1 6.40 55.23 171.38 o -8 5 1 533.59 665.08 124.64 o -7 5 1 1582.86 1661.90 178.64 o -6 5 1 7318.15 7237.50 283.72 o -5 5 1 1664.71 1675.20 116.87 o -4 5 1 4327.89 4305.00 222.97 o -3 5 1 4504.69 4339.36 148.79 o -2 5 1 6375.74 5922.22 149.27 o -1 5 1 362.20 429.06 76.51 o 0 5 1 2980.41 2879.06 106.17 o 1 5 1 973.27 1157.18 95.32 o 2 5 1 455.40 455.27 83.72 o 3 5 1 7167.04 6925.98 191.26 o 4 5 1 776.11 938.09 74.72 o 5 5 1 294.56 348.11 90.67 o 6 5 1 11156.44 10970.28 289.33 o 7 5 1 7648.95 7664.18 420.75 o 8 5 1 49.88 63.53 151.31 o 9 5 1 24.09 -108.63 231.59 o 10 5 1 3286.29 3284.91 249.22 o 11 5 1 934.88 1118.65 231.45 o -11 6 1 267.26 562.95 215.84 o -10 6 1 812.66 526.16 250.03 o -9 6 1 464.21 277.43 172.88 o -8 6 1 12.27 227.34 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198.68 o -14 0 2 1961.77 2555.28 384.81 o -13 0 2 95.78 126.73 290.51 o -12 0 2 4247.03 4612.27 270.01 o -11 0 2 317.02 249.93 145.44 o -10 0 2 2315.90 2616.93 139.95 o -9 0 2 1290.97 1357.98 103.94 o -8 0 2 1246.05 1308.15 111.74 o -7 0 2 15436.02 15627.77 339.25 o -6 0 2 806.51 956.44 142.30 o -5 0 2 28638.14 29838.76 587.67 o -4 0 2 1156.69 1245.81 58.75 o -3 0 2 6712.62 6917.00 150.67 o -2 0 2 4931.59 4819.50 186.20 o 1 0 2 4303.64 4498.42 168.78 o 2 0 2 38978.05 39996.53 759.86 o 3 0 2 1304.68 1239.15 53.53 o 4 0 2 97359.89 94906.22 1791.81 o 5 0 2 5402.97 5467.97 142.76 o 6 0 2 26329.06 26472.12 534.87 o 7 0 2 3749.36 3711.64 135.54 o 8 0 2 2934.66 2868.03 132.32 o 9 0 2 3859.54 3720.93 159.73 o 10 0 2 757.85 702.15 109.79 o 11 0 2 2146.89 2130.86 157.01 o 12 0 2 3564.97 4161.75 279.67 o 13 0 2 6014.64 6367.27 514.32 o -14 1 2 529.03 629.29 238.75 o -13 1 2 417.16 322.44 167.98 o -12 1 2 96.63 -89.76 123.15 o -11 1 2 1076.39 1329.17 120.86 o -10 1 2 3506.36 3472.00 127.31 o -9 1 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