#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/86/2228661.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_2228661_Fobs loop_ _publ_author_name 'Brink, Alice' 'Visser, Hendrik G.' 'Roodt, Andreas' _publ_section_title ; Tetraethylammonium dibromidotricarbonyl(o-toluidine)rhenate(I) ; _journal_coeditor_code BT5421 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m32 _journal_page_last m33 _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 106.743 _cell_angle_gamma 90.000 _cell_length_a 10.7760 _cell_length_b 18.4664 _cell_length_c 11.7453 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file bt5421Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' absx in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 417.93 _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 132077.56 136174.00 5964.38 o 3 0 0 8595.66 9074.46 423.59 o 4 0 0 59152.52 56843.63 3157.77 o 5 0 0 2.89 -51.03 62.44 o 6 0 0 10062.16 9825.44 605.27 o 7 0 0 2850.62 2932.88 333.68 o 8 0 0 41.17 575.65 200.99 o 9 0 0 31008.92 18740.76 1685.97 o 2 1 0 7727.53 8203.29 255.07 o 3 1 0 1802.98 1889.94 123.41 o 4 1 0 2584.24 2610.90 125.27 o 5 1 0 1623.37 1522.13 74.34 o 6 1 0 2048.09 2012.30 93.96 o 7 1 0 315.62 263.75 68.72 o 8 1 0 501.99 226.11 110.20 o 9 1 0 528.86 78.05 241.97 o 2 2 0 26038.26 25929.03 490.73 o 3 2 0 11137.60 11843.10 288.93 o 4 2 0 79689.63 79045.57 2301.91 o 5 2 0 4455.98 4317.07 191.35 o 6 2 0 17552.43 16366.87 472.62 o 7 2 0 6195.46 6022.36 205.46 o 8 2 0 7185.59 7062.55 448.23 o 9 2 0 19066.11 19630.53 769.16 o 10 2 0 13419.37 14267.70 826.89 o 11 2 0 4013.53 3850.01 403.93 o 12 2 0 166.92 -204.89 187.33 o 13 2 0 13872.66 13436.99 1141.54 o 1 3 0 40077.54 34672.04 954.46 o 2 3 0 4278.79 4285.24 92.69 o 3 3 0 11482.00 11562.34 224.73 o 4 3 0 2880.33 2892.88 112.67 o 5 3 0 6773.06 6399.84 173.05 o 6 3 0 7162.13 6817.80 211.56 o 7 3 0 2425.85 2333.24 125.72 o 8 3 0 1491.49 1290.86 112.05 o 9 3 0 1.18 -72.95 75.35 o 10 3 0 1286.26 1540.49 234.05 o 11 3 0 124.24 -3.70 147.68 o 12 3 0 2558.04 2593.34 357.10 o 13 3 0 238.39 589.31 300.51 o 0 4 0 43591.35 37496.53 951.91 o 1 4 0 1209.36 1147.98 45.22 o 2 4 0 5233.10 4833.90 109.51 o 3 4 0 34439.14 33594.11 638.51 o 4 4 0 70828.95 68668.34 1369.93 o 5 4 0 32169.17 31063.93 639.48 o 6 4 0 39254.64 37104.12 881.26 o 7 4 0 17337.50 16059.21 444.85 o 8 4 0 19621.67 18182.33 659.03 o 9 4 0 11256.70 10586.63 473.58 o 10 4 0 15390.20 15743.78 936.54 o 11 4 0 426.60 435.44 168.89 o 12 4 0 758.90 563.94 277.09 o 13 4 0 3854.34 3848.06 532.72 o 1 5 0 7305.27 6941.07 160.46 o 2 5 0 249.60 191.07 25.79 o 3 5 0 4470.86 4214.12 102.35 o 4 5 0 16303.36 15559.50 291.62 o 5 5 0 40964.61 40138.98 876.21 o 6 5 0 480.12 565.95 61.35 o 7 5 0 323.82 434.19 52.50 o 8 5 0 7319.85 7579.01 251.42 o 9 5 0 8909.71 9200.16 1008.75 o 10 5 0 623.26 413.68 171.85 o 11 5 0 190.01 242.20 181.14 o 12 5 0 1615.60 1271.69 351.25 o 13 5 0 3.60 9.76 372.71 o 0 6 0 23967.01 22862.92 576.18 o 1 6 0 1219.52 1255.01 57.04 o 2 6 0 9230.58 8746.72 256.07 o 3 6 0 3488.25 3426.46 81.44 o 4 6 0 36367.88 34748.69 687.82 o 5 6 0 13854.68 13666.12 282.02 o 6 6 0 34876.34 33194.82 779.89 o 7 6 0 15378.55 14788.47 348.67 o 8 6 0 15795.89 15108.39 427.44 o 9 6 0 11120.40 11722.27 508.26 o 10 6 0 6301.58 6804.71 566.51 o 11 6 0 3594.95 3319.64 467.83 o 12 6 0 1101.62 631.60 284.55 o 13 6 0 4401.08 3471.45 618.58 o 1 7 0 14300.57 15528.25 364.66 o 2 7 0 3656.83 3791.80 152.83 o 3 7 0 994.60 1017.27 57.22 o 4 7 0 52081.04 50745.75 989.30 o 5 7 0 43828.58 42308.77 878.21 o 6 7 0 2376.82 2283.09 115.53 o 7 7 0 3391.12 3584.48 174.05 o 8 7 0 12819.29 12779.34 479.56 o 9 7 0 17872.93 19178.41 671.10 o 10 7 0 7.36 -33.39 109.51 o 11 7 0 594.23 273.08 172.81 o 12 7 0 203.24 59.33 173.33 o 13 7 0 2.42 -177.11 332.74 o 0 8 0 51570.51 58063.25 1407.83 o 1 8 0 1312.56 1597.65 77.99 o 2 8 0 28691.98 30529.64 810.60 o 3 8 0 15.82 95.76 40.90 o 4 8 0 25153.95 25496.70 531.67 o 5 8 0 309.68 189.80 52.00 o 6 8 0 12436.97 12157.05 294.62 o 7 8 0 1409.53 1417.18 93.90 o 8 8 0 1936.37 2024.50 171.01 o 9 8 0 6128.00 6527.63 298.13 o 10 8 0 380.93 365.84 133.19 o 11 8 0 7748.16 8011.16 405.53 o 12 8 0 1075.07 933.00 262.78 o 1 9 0 23896.98 26024.29 548.09 o 2 9 0 157.71 287.31 50.73 o 3 9 0 1561.33 1722.78 82.90 o 4 9 0 19727.72 20109.08 532.68 o 5 9 0 35502.23 34947.71 814.91 o 6 9 0 179.17 128.16 67.54 o 7 9 0 1900.15 1890.61 153.15 o 8 9 0 14708.94 15335.40 691.56 o 9 9 0 12361.10 12636.32 690.04 o 10 9 0 4121.04 4098.36 254.99 o 11 9 0 1785.35 1523.14 186.29 o 12 9 0 2156.32 1864.05 515.01 o 0 10 0 27741.20 30665.48 885.69 o 1 10 0 4255.01 5974.53 222.19 o 2 10 0 44944.26 51124.00 1449.12 o 3 10 0 2889.89 3227.72 179.44 o 4 10 0 8409.35 9209.14 373.55 o 5 10 0 18.49 92.13 55.84 o 6 10 0 2064.98 2127.58 194.55 o 7 10 0 2397.33 2335.25 163.85 o 8 10 0 1374.86 1166.08 233.48 o 9 10 0 2218.36 2472.63 203.69 o 10 10 0 2.81 -37.74 154.79 o 11 10 0 8409.09 8390.33 560.47 o 12 10 0 1248.42 828.53 264.37 o 1 11 0 63799.95 76469.46 1630.72 o 2 11 0 258.78 439.89 68.10 o 3 11 0 20999.10 23740.78 756.18 o 4 11 0 743.88 871.18 118.54 o 5 11 0 20602.50 22584.94 789.11 o 6 11 0 177.95 164.86 69.75 o 7 11 0 577.75 317.36 119.25 o 8 11 0 12426.05 13813.45 955.43 o 9 11 0 3228.04 3007.11 370.31 o 10 11 0 5664.54 6195.16 389.01 o 11 11 0 274.88 297.19 180.03 o 12 11 0 6048.30 6872.45 554.80 o 0 12 0 1909.95 1914.78 175.93 o 1 12 0 5041.32 7612.99 246.85 o 2 12 0 19177.31 22701.52 551.51 o 3 12 0 433.13 702.99 85.57 o 4 12 0 2027.90 2190.99 159.63 o 5 12 0 2456.55 2445.32 140.86 o 6 12 0 4062.33 4426.97 268.44 o 7 12 0 892.98 787.15 164.75 o 8 12 0 5769.73 6159.83 438.98 o 9 12 0 22.45 85.51 158.11 o 10 12 0 384.06 593.98 261.40 o 11 12 0 4683.06 4810.56 318.49 o 1 13 0 49120.78 59472.19 1377.76 o 2 13 0 2343.81 2842.83 140.58 o 3 13 0 29100.94 34062.16 833.99 o 4 13 0 771.96 893.38 101.52 o 5 13 0 15593.34 17261.44 865.74 o 6 13 0 1579.42 1688.42 165.41 o 7 13 0 1100.05 1128.73 176.13 o 8 13 0 5326.00 6408.73 420.31 o 9 13 0 2968.03 3326.35 324.82 o 10 13 0 6651.07 6926.94 532.95 o 11 13 0 1007.19 1060.53 347.43 o 0 14 0 5147.40 6215.23 330.44 o 1 14 0 11204.40 14531.13 416.30 o 2 14 0 3109.37 3835.38 210.48 o 3 14 0 138.41 218.18 92.84 o 4 14 0 14.64 -73.44 97.09 o 5 14 0 4583.48 5101.49 306.30 o 6 14 0 6061.42 7031.57 508.62 o 7 14 0 3342.46 3791.95 455.13 o 8 14 0 7813.15 8739.62 758.37 o 9 14 0 71.16 8.90 178.71 o 10 14 0 150.38 193.15 285.49 o 11 14 0 842.87 434.95 221.09 o 1 15 0 22735.93 28886.13 742.69 o 2 15 0 2279.39 2864.07 164.18 o 3 15 0 21432.39 25869.47 713.05 o 4 15 0 4814.62 5911.44 260.69 o 5 15 0 17075.76 19138.26 762.43 o 6 15 0 5801.74 6668.62 307.13 o 7 15 0 11726.22 12828.45 919.22 o 8 15 0 3593.01 3984.20 338.82 o 9 15 0 6283.08 6607.48 447.08 o 10 15 0 4376.41 4530.10 386.27 o 0 16 0 2476.06 2801.24 260.06 o 1 16 0 3348.25 3921.58 196.17 o 2 16 0 1999.14 2733.24 178.13 o 3 16 0 796.93 1308.19 152.65 o 4 16 0 75.68 63.45 124.17 o 5 16 0 1043.54 994.81 183.36 o 6 16 0 1264.88 1266.78 198.60 o 7 16 0 1818.65 1939.00 226.51 o 8 16 0 1981.24 2087.01 260.40 o 9 16 0 407.78 218.34 302.48 o 10 16 0 22.85 -101.62 212.30 o 1 17 0 10005.23 12101.02 392.05 o 2 17 0 10040.13 12117.47 416.12 o 3 17 0 15043.23 17987.91 590.12 o 4 17 0 9737.51 10958.92 445.97 o 5 17 0 13746.73 16532.86 655.30 o 6 17 0 15042.35 15807.46 803.73 o 7 17 0 21638.61 22751.85 1064.50 o 8 17 0 3735.48 3765.97 628.49 o 9 17 0 7176.76 7317.89 617.83 o 0 18 0 213.87 269.02 206.09 o 1 18 0 400.05 470.38 135.32 o 2 18 0 2421.72 3015.41 208.22 o 3 18 0 3208.00 3663.78 226.03 o 4 18 0 327.01 338.74 166.18 o 5 18 0 325.28 402.76 178.13 o 6 18 0 953.85 1095.53 259.04 o 7 18 0 68.22 327.99 211.49 o 8 18 0 422.87 494.59 235.81 o 9 18 0 106.57 -161.22 224.82 o 1 19 0 9676.00 12236.01 448.22 o 2 19 0 1549.77 1731.21 183.04 o 3 19 0 22674.74 26759.64 895.24 o 4 19 0 12.90 -90.24 164.36 o 5 19 0 5296.50 5690.43 343.98 o 6 19 0 6123.96 6500.68 420.25 o 7 19 0 12570.92 12771.94 827.14 o 8 19 0 686.19 531.15 311.20 o 0 20 0 221.55 461.59 229.16 o 1 20 0 11.76 425.30 154.87 o 2 20 0 183.68 150.59 168.38 o 3 20 0 1934.81 2043.00 219.08 o 4 20 0 1039.42 1065.42 211.79 o 5 20 0 1456.16 1633.06 344.18 o 6 20 0 1497.09 1911.17 266.75 o 7 20 0 520.25 544.58 291.94 o 1 21 0 17504.76 19805.82 728.32 o 2 21 0 17.48 327.52 177.19 o 3 21 0 20182.35 22784.77 904.83 o 4 21 0 1245.38 1170.93 226.26 o 5 21 0 2417.79 2700.77 374.60 o 6 21 0 2245.36 2062.57 280.28 o 0 22 0 3244.36 3270.52 365.58 o 1 22 0 158.55 376.62 223.04 o 2 22 0 3043.62 3079.52 304.78 o 3 22 0 200.82 608.50 208.56 o 4 22 0 2316.99 2074.77 263.02 o 5 22 0 71.86 221.93 238.30 o 1 23 0 8247.03 9728.98 493.62 o 2 23 0 97.14 388.92 218.01 o 3 23 0 11971.40 11831.31 622.09 o 4 23 0 232.87 132.11 241.03 o 0 24 0 6439.58 6799.07 656.63 o 1 24 0 44.65 274.75 227.26 o 2 24 0 8016.16 7211.65 470.77 o -13 1 1 735.60 417.59 232.21 o -12 1 1 11025.93 11801.76 993.24 o -11 1 1 12.94 -9.76 175.62 o -10 1 1 4338.12 4352.73 242.59 o -9 1 1 5315.85 4871.32 221.96 o -8 1 1 25560.15 25131.81 721.24 o -7 1 1 1548.33 1254.99 59.87 o -6 1 1 56.99 31.56 30.57 o -5 1 1 75498.01 73495.71 1918.65 o -4 1 1 75593.99 78016.29 1942.47 o -3 1 1 58326.64 59466.15 1122.88 o -2 1 1 30621.11 30579.82 529.34 o 2 1 1 16507.60 16872.82 386.48 o 3 1 1 288.78 437.75 74.54 o 4 1 1 4185.19 4432.09 234.24 o 5 1 1 39727.38 36726.86 1496.15 o 6 1 1 253.09 173.24 70.09 o 7 1 1 7567.00 7448.67 411.91 o 8 1 1 23646.74 22933.99 1119.41 o 9 1 1 29950.59 29291.27 1806.02 o -13 2 1 1399.99 1436.19 290.75 o -12 2 1 2679.00 3118.26 380.51 o -11 2 1 96.94 67.89 107.67 o -10 2 1 26.99 129.90 95.50 o -9 2 1 163.39 3.07 69.25 o -8 2 1 358.36 151.41 54.43 o -7 2 1 3358.29 3298.61 115.88 o -6 2 1 11027.08 11180.01 333.87 o -5 2 1 68.59 38.01 19.95 o -4 2 1 13676.55 13170.99 323.20 o -3 2 1 15815.13 15698.22 299.08 o -2 2 1 766.66 761.52 25.47 o -1 2 1 182.00 36.16 7.68 o 1 2 1 905.67 872.76 27.45 o 2 2 1 7599.76 7896.30 160.68 o 3 2 1 1971.98 2250.36 62.67 o 4 2 1 79.70 75.45 38.73 o 5 2 1 94.01 66.12 64.43 o 6 2 1 544.95 393.67 78.06 o 7 2 1 4217.85 3695.97 291.52 o 8 2 1 3.41 -21.93 73.95 o 9 2 1 3426.65 3621.95 235.46 o 10 2 1 2481.81 2680.86 900.55 o -13 3 1 1.73 -115.13 241.97 o -12 3 1 10732.52 10189.94 897.62 o -11 3 1 1187.20 1315.59 632.24 o -10 3 1 10581.64 10153.59 449.33 o -9 3 1 4665.14 4875.28 181.15 o -8 3 1 46964.27 47051.74 1335.28 o -7 3 1 1084.04 986.05 62.57 o -6 3 1 14855.44 14696.26 349.13 o -5 3 1 29324.49 28075.54 628.73 o -4 3 1 41142.64 41271.30 854.22 o -3 3 1 8937.00 9202.07 203.85 o -2 3 1 376.12 446.63 30.67 o -1 3 1 80872.12 83746.04 1423.43 o 0 3 1 9581.53 10055.79 178.03 o 1 3 1 99603.37 100871.17 1801.39 o 2 3 1 706.47 802.02 29.51 o 3 3 1 36597.74 36183.16 782.90 o 4 3 1 8576.22 8909.34 234.75 o 5 3 1 89666.92 80049.25 3966.84 o 6 3 1 1509.41 1247.43 147.63 o 7 3 1 13907.04 13851.87 577.90 o 8 3 1 7989.75 7939.06 295.66 o 9 3 1 19742.61 18993.64 762.70 o 10 3 1 260.90 215.83 178.55 o 11 3 1 3714.72 2860.68 403.93 o 12 3 1 3452.03 3059.72 507.35 o 13 3 1 1479.93 1604.01 554.18 o -13 4 1 5069.59 5053.99 561.99 o -12 4 1 1893.42 1856.64 690.78 o -11 4 1 0.69 0.31 141.11 o -10 4 1 564.06 404.22 93.87 o -9 4 1 2814.39 2724.87 114.72 o -8 4 1 0.63 0.49 46.78 o -7 4 1 75.64 49.39 39.54 o -6 4 1 8165.80 7921.47 179.08 o -5 4 1 319.90 213.01 39.42 o -4 4 1 10892.92 10307.25 206.45 o -3 4 1 6039.09 5859.74 111.84 o -2 4 1 563.11 567.67 25.24 o -1 4 1 469.70 549.41 23.90 o 0 4 1 39187.25 39724.47 662.79 o 1 4 1 45909.07 45494.18 794.66 o 2 4 1 61.11 79.24 20.54 o 3 4 1 337.68 369.91 24.29 o 4 4 1 4084.55 3863.91 123.82 o 5 4 1 485.27 517.42 33.05 o 6 4 1 232.66 77.89 58.75 o 7 4 1 2573.59 2299.82 267.38 o 8 4 1 288.60 126.25 81.23 o 9 4 1 6346.12 6401.40 451.61 o 10 4 1 6767.64 7314.08 535.61 o 11 4 1 185.26 342.50 186.50 o 12 4 1 378.52 -122.93 382.46 o 13 4 1 1967.89 1385.46 577.60 o -13 5 1 245.77 187.07 195.13 o -12 5 1 9513.87 10469.05 560.11 o -11 5 1 3792.59 3564.54 314.21 o -10 5 1 20671.86 20637.86 676.98 o -9 5 1 5752.91 5711.28 198.93 o -8 5 1 51319.50 51328.11 1244.48 o -7 5 1 2871.13 3063.80 100.74 o -6 5 1 21419.79 21145.09 481.99 o -5 5 1 18829.64 18321.28 355.85 o -4 5 1 22669.07 21905.88 435.35 o -3 5 1 4586.77 4429.04 96.64 o -2 5 1 7758.63 8254.37 161.08 o -1 5 1 14816.02 14905.21 260.50 o 0 5 1 188.25 190.76 21.66 o 1 5 1 61670.81 58099.30 949.95 o 2 5 1 412.17 487.53 28.72 o 3 5 1 85713.07 83898.85 1528.62 o 4 5 1 2544.05 2762.60 70.69 o 5 5 1 85454.52 82304.02 2049.46 o 6 5 1 2821.01 2520.14 127.11 o 7 5 1 16057.32 14860.48 675.77 o 8 5 1 158.03 -72.01 81.33 o 9 5 1 11808.42 10445.82 711.63 o 10 5 1 42.44 -109.20 170.06 o 11 5 1 2136.73 1942.06 249.59 o 12 5 1 1894.21 1875.34 501.50 o 13 5 1 880.12 1088.85 593.21 o -13 6 1 5227.98 5903.02 454.46 o -12 6 1 58.25 44.77 148.17 o -11 6 1 1188.86 1526.45 176.56 o -10 6 1 7285.41 7240.01 315.15 o -9 6 1 14679.29 14767.50 497.29 o -8 6 1 176.28 257.97 52.99 o -7 6 1 6413.36 6247.44 222.16 o -6 6 1 893.05 955.43 66.05 o -5 6 1 7659.63 7431.06 175.34 o -4 6 1 7186.42 7160.54 158.50 o -3 6 1 10902.91 10777.32 201.32 o -2 6 1 3118.68 3137.55 74.60 o -1 6 1 27962.16 28285.24 475.02 o 0 6 1 19183.62 18106.72 315.61 o 1 6 1 8810.74 8570.36 163.47 o 2 6 1 6332.56 5910.53 125.46 o 3 6 1 7687.73 7494.00 147.87 o 4 6 1 48551.87 46646.68 959.79 o 5 6 1 1931.92 1861.57 77.24 o 6 6 1 14703.95 13939.21 357.57 o 7 6 1 2582.17 2340.16 121.08 o 8 6 1 1569.24 1202.27 140.38 o 9 6 1 1073.25 767.41 138.76 o 10 6 1 6497.18 5873.19 776.29 o 11 6 1 2.68 170.89 271.17 o 12 6 1 380.10 884.98 404.90 o -13 7 1 56.92 -151.00 181.84 o -12 7 1 4101.40 4302.42 339.96 o -11 7 1 239.49 132.95 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