#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/97/2229734.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_2229734_Fobs loop_ _publ_author_name 'Li, Jian' _publ_section_title ; 2-Hydroxyethanaminium 3,4,5,6-tetrabromo-2-(methoxycarbonyl)benzoate methanol monosolvate ; _journal_coeditor_code KJ2169 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o866 _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 111.990 _cell_angle_gamma 90.000 _cell_length_a 9.4231 _cell_length_b 25.4748 _cell_length_c 8.3463 _exptl_crystal_F_000 1128.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file kj2169Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 101207b in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 648.17 _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 0.92 149.73 59.31 o 3 0 0 49231.02 49943.55 516.57 o 4 0 0 9247.52 9980.54 267.40 o 5 0 0 6149.08 6980.40 265.33 o 6 0 0 227.25 138.38 163.52 o 7 0 0 4394.96 5266.89 291.70 o 8 0 0 1317.43 1065.03 310.91 o 9 0 0 1298.39 1591.98 383.66 o 10 0 0 186.21 -105.81 471.75 o 1 1 0 285.78 273.47 55.13 o 2 1 0 5419.18 5554.69 97.97 o 3 1 0 18307.36 18854.33 213.54 o 4 1 0 7028.32 7233.59 164.60 o 5 1 0 353.38 475.48 97.52 o 6 1 0 193.78 269.30 134.40 o 7 1 0 57.44 94.83 142.32 o 8 1 0 200.75 252.61 171.55 o 9 1 0 0.87 -43.36 257.42 o 10 1 0 3.93 122.30 277.89 o 1 2 0 0.73 306.61 35.91 o 2 2 0 1220.46 1209.52 77.57 o 3 2 0 22626.06 21957.49 473.69 o 4 2 0 3958.99 4273.34 133.06 o 5 2 0 6713.79 7852.84 384.61 o 6 2 0 0.85 16.69 129.10 o 7 2 0 4241.05 5266.23 217.74 o 8 2 0 468.29 495.84 219.01 o 9 2 0 356.99 749.65 241.77 o 10 2 0 463.25 768.98 345.03 o 1 3 0 8553.33 9494.77 268.21 o 2 3 0 7815.37 7815.13 138.50 o 3 3 0 13812.78 13600.73 187.00 o 4 3 0 18155.26 18053.50 607.51 o 5 3 0 2241.65 2412.82 130.50 o 6 3 0 1810.37 2050.16 158.99 o 7 3 0 942.36 1168.39 178.07 o 8 3 0 1037.20 1259.87 217.20 o 9 3 0 29.46 -53.26 245.66 o 10 3 0 3.72 382.28 298.50 o 0 4 0 1107.49 1216.43 56.19 o 1 4 0 23.94 99.70 41.42 o 2 4 0 26680.24 26127.74 442.81 o 3 4 0 337.59 368.58 72.02 o 4 4 0 3223.79 3051.16 107.16 o 5 4 0 12363.87 12782.38 423.65 o 6 4 0 1649.74 1852.25 147.79 o 7 4 0 4396.83 4974.85 420.11 o 8 4 0 145.65 182.98 196.03 o 9 4 0 428.88 314.84 399.03 o 10 4 0 836.35 1107.67 356.68 o 1 5 0 10328.89 11196.00 304.62 o 2 5 0 3445.70 3632.18 107.78 o 3 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181.03 o 4 8 0 9442.38 9702.04 197.51 o 5 8 0 493.07 286.74 125.86 o 6 8 0 1751.60 1779.58 181.37 o 7 8 0 182.91 97.05 178.68 o 8 8 0 57.41 16.66 236.62 o 9 8 0 346.59 590.99 378.83 o 10 8 0 87.30 531.26 599.60 o 1 9 0 35540.25 32932.27 338.00 o 2 9 0 10250.45 9564.23 472.17 o 3 9 0 2299.91 2513.53 135.67 o 4 9 0 597.38 605.29 89.87 o 5 9 0 956.95 1115.48 152.16 o 6 9 0 572.89 334.48 151.35 o 7 9 0 58.64 -32.36 176.72 o 8 9 0 1450.35 1600.98 327.88 o 9 9 0 9.75 4.64 320.59 o 0 10 0 2525.41 2706.90 127.67 o 1 10 0 14435.76 14330.80 145.27 o 2 10 0 11.77 -27.28 38.29 o 3 10 0 3587.92 3602.99 147.52 o 4 10 0 7706.28 8056.28 447.54 o 5 10 0 2074.43 2471.20 195.15 o 6 10 0 4540.53 4840.07 290.31 o 7 10 0 3427.66 3655.31 321.79 o 8 10 0 782.84 1019.97 329.26 o 9 10 0 330.52 410.21 294.80 o 1 11 0 12167.70 12205.64 145.76 o 2 11 0 5780.45 4604.74 675.88 o 3 11 0 1897.60 1876.94 116.21 o 4 11 0 251.39 306.38 95.83 o 5 11 0 9868.64 10410.57 430.68 o 6 11 0 263.02 117.78 277.35 o 7 11 0 1576.88 2037.53 479.62 o 8 11 0 3497.95 3614.43 381.39 o 9 11 0 134.06 514.10 405.08 o 0 12 0 5684.97 5746.58 298.26 o 1 12 0 469.22 528.79 56.80 o 2 12 0 7468.81 7502.78 131.58 o 3 12 0 278.93 167.34 111.97 o 4 12 0 978.91 1049.49 102.21 o 5 12 0 3461.22 3942.79 320.48 o 6 12 0 716.68 652.60 218.94 o 7 12 0 1157.47 787.31 294.08 o 8 12 0 143.87 248.67 310.27 o 9 12 0 20.16 92.14 338.29 o 1 13 0 4540.90 4765.54 106.19 o 2 13 0 37.38 75.47 67.00 o 3 13 0 1.49 9.46 58.04 o 4 13 0 2655.31 2563.48 128.27 o 5 13 0 9509.70 9521.90 348.14 o 6 13 0 160.54 35.71 201.10 o 7 13 0 2612.89 2423.02 425.69 o 8 13 0 5809.85 5994.57 447.65 o 9 13 0 139.75 457.42 332.59 o 0 14 0 11862.46 11755.31 227.02 o 1 14 0 1492.56 1420.99 85.08 o 2 14 0 8497.51 8311.86 186.60 o 3 14 0 2412.88 1942.76 196.34 o 4 14 0 2488.95 2687.58 196.40 o 5 14 0 7223.99 7866.17 338.71 o 6 14 0 1359.79 1294.35 282.56 o 7 14 0 184.44 357.88 401.21 o 8 14 0 170.13 284.32 324.67 o 9 14 0 1098.73 1263.36 394.29 o 1 15 0 2157.31 2133.84 92.13 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382.83 490.55 o 8 18 0 58.52 199.83 299.65 o 1 19 0 864.68 835.32 117.71 o 2 19 0 224.52 284.97 98.60 o 3 19 0 2272.43 2347.44 128.74 o 4 19 0 463.93 391.57 184.78 o 5 19 0 4837.95 5176.14 307.56 o 6 19 0 668.92 747.43 355.34 o 7 19 0 585.71 646.85 385.25 o 8 19 0 150.48 55.22 350.13 o 0 20 0 918.62 1045.98 146.51 o 1 20 0 230.03 366.73 101.48 o 2 20 0 6250.65 6275.22 268.09 o 3 20 0 1.16 136.46 125.45 o 4 20 0 35.90 17.40 200.08 o 5 20 0 3772.57 4700.24 341.22 o 6 20 0 828.88 1190.80 323.83 o 7 20 0 1517.59 1375.10 358.86 o 1 21 0 3341.04 3773.65 211.46 o 2 21 0 569.82 638.67 119.12 o 3 21 0 236.56 126.46 161.30 o 4 21 0 0.76 61.95 204.71 o 5 21 0 1005.69 1400.83 246.58 o 6 21 0 275.43 48.00 304.98 o 7 21 0 74.03 133.38 320.26 o 0 22 0 5244.78 4907.88 269.27 o 1 22 0 30.81 28.91 102.56 o 2 22 0 335.98 372.58 126.64 o 3 22 0 785.15 980.60 222.39 o 4 22 0 483.73 622.82 229.80 o 5 22 0 802.75 819.67 246.35 o 6 22 0 534.43 612.88 289.95 o 7 22 0 690.99 800.39 415.60 o 1 23 0 2707.23 2649.81 189.11 o 2 23 0 2518.99 2745.64 186.25 o 3 23 0 767.56 804.18 207.40 o 4 23 0 2.00 175.73 219.82 o 5 23 0 174.83 226.60 227.98 o 6 23 0 1.32 -340.44 363.14 o 0 24 0 9360.39 9796.19 355.03 o 1 24 0 315.82 378.80 137.11 o 2 24 0 785.64 837.38 183.34 o 3 24 0 1564.29 2400.90 391.26 o 4 24 0 494.30 756.77 265.79 o 5 24 0 11.95 99.38 235.74 o 6 24 0 188.05 175.19 327.14 o 1 25 0 1.12 -18.38 183.48 o 2 25 0 508.66 921.50 271.23 o 3 25 0 1774.97 1740.65 285.83 o 4 25 0 115.20 136.49 196.97 o 5 25 0 51.15 87.55 259.32 o 0 26 0 2210.85 1524.94 965.96 o 1 26 0 2.51 55.94 165.73 o 2 26 0 1765.07 1954.80 247.69 o 3 26 0 855.94 1117.81 348.35 o 4 26 0 18.24 420.78 277.55 o 5 26 0 12.80 -60.84 302.81 o 1 27 0 1078.83 1299.28 195.94 o 2 27 0 37.56 -1.09 218.96 o 3 27 0 2951.97 3757.65 376.81 o 4 27 0 1104.80 1188.56 306.13 o 0 28 0 43.12 -288.78 352.70 o 1 28 0 69.90 121.24 266.73 o 2 28 0 44.44 -131.18 274.83 o 3 28 0 1.18 11.45 220.53 o 1 29 0 633.85 820.13 401.25 o 2 29 0 14.48 19.84 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