#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220277.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_2220277_Fobs loop_ _publ_author_name 'Liang, Zu-Pei' _publ_section_title ; Ethane-1,2-diaminium 3,4,5,6-tetrabromo-2-(methoxycarbonyl)benzoate methanol solvate ; _journal_coeditor_code LX2065 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2416 _journal_volume 64 _journal_year 2008 _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 96.002 _cell_angle_gamma 90.000 _cell_length_a 6.4558 _cell_length_b 19.0356 _cell_length_c 26.0171 _exptl_crystal_F_000 2048.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file lx2065Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 70615dm in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 563.47 _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 1 0 0 4304.97 5195.27 654.44 o 2 0 0 42868.59 45772.10 5623.49 o 3 0 0 5514.81 6790.66 624.53 o 4 0 0 5034.89 5209.60 496.87 o 5 0 0 920.65 893.47 266.44 o 6 0 0 3025.98 3855.78 638.99 o 7 0 0 73.59 320.08 385.37 o 1 1 0 10400.09 12284.41 896.06 o 2 1 0 3703.30 4069.19 300.32 o 3 1 0 19830.01 21938.39 1587.28 o 4 1 0 366.98 459.59 84.55 o 5 1 0 310.15 289.83 123.11 o 6 1 0 2665.87 2763.80 354.90 o 7 1 0 1308.75 2001.67 351.31 o 0 2 0 8346.31 7557.94 523.25 o 1 2 0 1172.91 1205.18 95.44 o 2 2 0 85843.02 89096.41 6408.33 o 3 2 0 8971.69 9402.94 690.59 o 4 2 0 1555.81 1482.49 180.05 o 5 2 0 108.15 214.45 124.20 o 6 2 0 210.94 134.78 200.87 o 7 2 0 111.47 19.87 386.83 o 1 3 0 1072.73 1333.22 107.75 o 2 3 0 29497.42 30394.75 2188.75 o 3 3 0 72.02 -20.48 87.29 o 4 3 0 658.78 1000.95 121.50 o 5 3 0 289.20 292.10 127.72 o 6 3 0 454.85 484.44 213.33 o 7 3 0 1528.26 2080.72 356.02 o 0 4 0 448.41 1079.16 108.35 o 1 4 0 93067.99 90577.41 5454.41 o 2 4 0 395.32 684.86 79.99 o 3 4 0 32605.86 33007.82 2380.65 o 4 4 0 653.03 719.22 159.02 o 5 4 0 3516.47 4208.59 435.19 o 6 4 0 1889.82 2183.91 315.68 o 7 4 0 872.72 1269.52 444.70 o 1 5 0 2463.77 2907.31 194.50 o 2 5 0 23530.28 24152.96 1747.65 o 3 5 0 1541.84 1758.38 158.72 o 4 5 0 1203.26 1295.31 190.76 o 5 5 0 4060.47 4479.55 463.29 o 6 5 0 1475.59 1469.50 290.31 o 7 5 0 1075.53 792.47 304.57 o 0 6 0 118120.48 131645.17 9097.36 o 1 6 0 59405.37 60611.38 3640.47 o 2 6 0 2541.53 2114.98 158.77 o 3 6 0 2211.11 2163.30 188.18 o 4 6 0 58.95 282.01 293.84 o 5 6 0 4365.01 4902.26 506.44 o 6 6 0 16.36 42.73 219.10 o 7 6 0 38.73 -277.05 274.77 o 1 7 0 23807.13 23645.73 1420.98 o 2 7 0 1294.35 1223.22 158.96 o 3 7 0 15552.59 15570.71 1139.11 o 4 7 0 4329.14 3764.16 394.51 o 5 7 0 340.95 559.78 194.66 o 6 7 0 358.79 472.34 226.31 o 7 7 0 1773.87 2184.06 393.53 o 0 8 0 165845.63 168653.98 11646.11 o 1 8 0 1775.68 2617.31 193.43 o 2 8 0 579.33 375.48 86.24 o 3 8 0 8528.63 7859.45 505.94 o 4 8 0 2923.83 2815.84 324.23 o 5 8 0 4866.40 5197.52 535.01 o 6 8 0 1636.25 2315.47 340.86 o 7 8 0 47.81 114.28 287.59 o 1 9 0 667.04 639.53 101.66 o 2 9 0 79.10 -25.97 83.72 o 3 9 0 1078.31 1012.34 209.41 o 4 9 0 17.55 -35.38 157.72 o 5 9 0 322.53 194.10 206.16 o 6 9 0 981.35 1351.88 302.96 o 7 9 0 871.33 891.72 443.09 o 0 10 0 60970.51 61087.85 4237.67 o 1 10 0 24893.09 25830.65 1579.00 o 2 10 0 40647.93 34349.09 2053.11 o 3 10 0 513.78 326.84 150.18 o 4 10 0 49.00 112.55 173.29 o 5 10 0 999.94 1196.54 239.25 o 6 10 0 1350.98 1743.04 290.17 o 1 11 0 2183.47 2670.27 217.63 o 2 11 0 52749.02 47478.64 2841.25 o 3 11 0 243.68 161.61 170.15 o 4 11 0 1247.37 1587.20 236.35 o 5 11 0 934.12 606.91 354.47 o 6 11 0 229.38 607.12 311.32 o 0 12 0 45616.87 45674.54 3166.75 o 1 12 0 26234.04 27301.47 1660.26 o 2 12 0 11114.60 11253.18 720.62 o 3 12 0 1795.85 1731.91 235.19 o 4 12 0 638.83 822.38 256.50 o 5 12 0 23.97 620.17 291.69 o 6 12 0 306.51 373.63 310.13 o 1 13 0 169.27 308.87 137.10 o 2 13 0 5323.02 5082.17 369.25 o 3 13 0 4288.48 3978.47 370.26 o 4 13 0 11316.08 11538.99 1237.31 o 5 13 0 4.60 262.71 282.28 o 6 13 0 1474.44 1516.40 396.82 o 0 14 0 13562.38 16107.78 1167.08 o 1 14 0 2889.43 3244.00 272.56 o 2 14 0 5299.85 6023.90 564.97 o 3 14 0 239.33 254.23 196.28 o 4 14 0 5343.63 4997.26 573.25 o 5 14 0 462.92 818.49 708.07 o 6 14 0 155.89 444.57 365.80 o 1 15 0 5406.03 6338.23 457.97 o 2 15 0 965.48 1124.59 281.10 o 3 15 0 472.04 285.35 250.46 o 4 15 0 16.45 496.23 290.55 o 5 15 0 133.87 457.77 329.96 o 0 16 0 10554.06 14733.41 2798.34 o 1 16 0 1728.61 1951.31 235.90 o 2 16 0 1437.28 1724.20 668.14 o 3 16 0 2150.86 2201.07 365.44 o 4 16 0 3.78 -6.01 406.51 o 5 16 0 2620.83 3001.19 480.60 o 1 17 0 465.40 810.62 244.45 o 2 17 0 10755.58 11185.51 3178.46 o 3 17 0 547.51 324.82 287.15 o 4 17 0 621.32 666.90 319.52 o 5 17 0 37.19 -74.84 463.94 o 0 18 0 34.75 -80.20 334.33 o 1 18 0 3709.23 4575.88 1048.38 o 2 18 0 1571.50 1119.48 553.14 o 3 18 0 1244.07 1421.42 356.05 o 4 18 0 15.59 -7.66 316.00 o 1 19 0 13.31 38.77 361.62 o 2 19 0 1422.34 1301.71 713.32 o 3 19 0 957.27 743.77 350.66 o 4 19 0 150.78 119.57 357.48 o 0 20 0 3505.78 3954.00 1120.70 o 1 20 0 0.98 -519.24 346.16 o 2 20 0 1031.32 435.70 386.41 o 3 20 0 989.36 822.29 370.82 o 1 21 0 239.86 -14.44 439.59 o 2 21 0 1278.68 945.03 409.68 o 0 22 0 276.66 636.30 518.14 o 1 22 0 100.27 -507.05 635.20 o -7 1 1 2345.37 2951.95 394.01 o -6 1 1 5413.30 6107.89 641.25 o -5 1 1 11987.04 12784.24 963.36 o -4 1 1 7172.72 7596.12 569.11 o -3 1 1 14713.45 15760.67 1146.26 o -2 1 1 5603.98 6107.81 451.59 o -1 1 1 8299.99 7930.49 576.36 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o 5 3 1 62.03 45.00 122.43 o 6 3 1 6031.68 6665.62 692.46 o 7 3 1 1126.23 1163.06 298.43 o -7 4 1 6.00 203.80 261.20 o -6 4 1 337.90 133.08 215.28 o -5 4 1 93.09 205.97 167.54 o -4 4 1 839.35 1155.91 162.31 o -3 4 1 1641.58 1684.58 156.43 o -2 4 1 22697.34 22401.05 1622.85 o -1 4 1 9323.13 8691.08 532.76 o 0 4 1 10146.96 11414.26 562.01 o 1 4 1 214.60 386.27 48.08 o 2 4 1 2339.53 2053.00 165.83 o 3 4 1 10109.81 11331.73 827.08 o 4 4 1 1406.02 1478.89 197.40 o 5 4 1 77.23 -0.09 143.92 o 6 4 1 354.89 596.28 248.55 o 7 4 1 199.39 -24.99 274.28 o -7 5 1 12.85 392.22 270.34 o -6 5 1 2.54 -13.62 168.08 o -5 5 1 3348.52 3579.77 383.46 o -4 5 1 863.69 1137.49 175.41 o -3 5 1 2232.79 2214.75 193.80 o -2 5 1 2623.35 2445.38 202.62 o -1 5 1 4834.49 4755.94 303.44 o 0 5 1 9774.60 9656.11 480.73 o 1 5 1 3084.37 3240.26 214.00 o 2 5 1 10085.69 8696.79 638.48 o 3 5 1 12869.56 12865.76 1166.28 o 4 5 1 41230.42 43455.45 3879.26 o 5 5 1 538.43 727.72 189.94 o 6 5 1 4231.99 4637.07 513.28 o 7 5 1 2998.97 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