#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:32:32 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180788 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/19/2011947.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_2011947_Fobs loop_ _publ_author_name 'Mac\'ias, Ram\'on' 'Barrett, Simon A.' 'Bould, Jonathan' 'D\"orfler, Udo' 'Holub, Josef' 'Kennedy, John D.' 'Thornton-Pett, Mark' '\arachno-3,7,8-RhS~2~B~8~H~9~] ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 520 _journal_page_last 522 _journal_volume 57 _journal_year 2001 _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 121.524 _cell_angle_gamma 90.000 _cell_length_a 28.6498 _cell_length_b 10.6700 _cell_length_c 18.2997 _exptl_crystal_F_000 2352.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file br1313Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' BR1313' _shelx_refln_list_code 4 _shelx_f_calc_maximum 549.37 _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 2 0 0 6956.48 8043.27 1416.63 o 6 0 0 85370.77 79278.16 5858.12 o 8 0 0 8115.73 10955.38 1055.35 o 10 0 0 3095.17 4359.62 224.36 o 12 0 0 88525.94 96469.16 6859.02 o 14 0 0 9654.42 9880.70 802.16 o 16 0 0 48513.49 52523.37 4262.75 o 18 0 0 3150.58 3312.79 156.33 o 20 0 0 5950.26 7004.10 545.04 o 22 0 0 101.93 31.91 37.62 o 24 0 0 48.32 29.56 79.70 o 26 0 0 2064.40 2754.52 112.39 o 28 0 0 3707.33 5415.25 277.21 o 30 0 0 231.22 350.19 47.91 o 9 1 0 51284.21 55101.04 7272.22 o 11 1 0 91472.82 82726.98 3632.84 o 13 1 0 9152.89 8848.24 501.38 o 15 1 0 144.77 118.98 28.60 o 17 1 0 2623.43 1995.75 79.43 o 19 1 0 15598.45 15561.02 751.41 o 21 1 0 2045.12 2222.25 113.53 o 23 1 0 18205.76 21661.48 1110.43 o 25 1 0 2054.43 2335.20 80.08 o 27 1 0 1641.21 2125.20 60.10 o 29 1 0 192.18 126.32 31.54 o 2 2 0 1884.25 3052.16 174.10 o 4 2 0 105044.30 135026.19 17868.16 o 6 2 0 54149.08 56535.60 3441.39 o 8 2 0 408.18 680.04 139.31 o 10 2 0 11.26 148.04 28.29 o 12 2 0 105896.41 109926.38 5289.91 o 14 2 0 1703.03 2539.10 124.85 o 18 2 0 478.72 688.45 41.10 o 20 2 0 11049.12 13769.24 363.65 o 22 2 0 308.27 340.40 30.89 o 24 2 0 13.69 27.94 36.18 o 26 2 0 3801.34 5660.33 388.61 o 28 2 0 2232.96 3002.07 568.93 o 1 3 0 32440.92 22433.62 1264.22 o 3 3 0 36358.96 35915.08 2990.20 o 5 3 0 128977.51 129615.30 8255.79 o 7 3 0 109278.39 112176.91 8547.06 o 9 3 0 33280.62 31503.94 2013.34 o 11 3 0 66158.40 63604.14 2710.76 o 13 3 0 5870.69 5703.52 283.78 o 15 3 0 4.34 -4.28 23.89 o 17 3 0 844.76 556.80 43.89 o 19 3 0 11155.10 10771.15 536.76 o 21 3 0 1432.98 1753.83 84.58 o 23 3 0 11013.13 12676.88 552.54 o 25 3 0 1394.71 1626.27 123.18 o 27 3 0 1465.52 1717.29 49.97 o 29 3 0 266.76 223.69 28.44 o 2 4 0 7631.02 9390.59 708.83 o 4 4 0 100585.65 107866.61 4592.57 o 6 4 0 5348.62 4263.94 218.83 o 8 4 0 6110.99 6649.02 373.65 o 10 4 0 2729.05 2465.37 179.73 o 12 4 0 26963.35 24675.51 1220.17 o 14 4 0 3673.49 4750.54 411.37 o 16 4 0 31101.83 34492.21 1524.41 o 18 4 0 6945.75 7996.10 248.57 o 20 4 0 3845.13 4229.95 266.08 o 22 4 0 432.96 628.07 34.04 o 24 4 0 386.49 519.33 45.74 o 26 4 0 631.60 800.22 47.93 o 28 4 0 1577.32 2192.37 99.59 o 1 5 0 17846.78 13497.10 1214.60 o 3 5 0 8870.59 9041.86 635.78 o 5 5 0 53912.79 47104.86 2056.28 o 7 5 0 43337.95 48337.16 2458.63 o 9 5 0 12268.05 12392.68 641.46 o 11 5 0 41874.64 39271.33 2688.27 o 13 5 0 51.57 202.58 27.20 o 15 5 0 2703.06 2606.07 167.59 o 17 5 0 186.71 155.14 19.48 o 19 5 0 7111.97 7130.82 600.01 o 21 5 0 428.01 577.15 33.65 o 23 5 0 5094.44 5244.24 240.93 o 25 5 0 246.95 272.01 25.77 o 27 5 0 264.04 241.63 28.81 o 0 6 0 36703.49 28459.83 2940.08 o 2 6 0 6341.24 5695.04 546.86 o 4 6 0 13281.54 12742.84 959.98 o 6 6 0 11805.14 11386.64 616.65 o 8 6 0 5464.57 5270.04 481.64 o 10 6 0 1424.66 1616.09 120.48 o 12 6 0 26237.22 26031.53 2352.97 o 14 6 0 2773.01 3350.46 265.49 o 16 6 0 21469.71 24093.43 1624.01 o 18 6 0 1271.74 1445.60 96.62 o 20 6 0 3846.06 4467.79 263.11 o 22 6 0 153.77 185.15 18.73 o 24 6 0 128.31 260.66 45.98 o 26 6 0 208.04 233.79 37.53 o 1 7 0 14575.17 10904.51 737.30 o 5 7 0 24045.12 22321.47 895.90 o 7 7 0 16203.58 15173.58 577.68 o 9 7 0 16299.13 16913.03 1085.33 o 11 7 0 10310.95 8675.03 1105.42 o 13 7 0 164.90 173.93 23.08 o 15 7 0 559.31 506.08 40.90 o 17 7 0 287.86 255.62 46.89 o 19 7 0 4417.51 4116.34 277.32 o 21 7 0 741.50 771.16 118.72 o 23 7 0 1813.57 1676.37 139.76 o 25 7 0 4.81 -3.51 19.24 o 0 8 0 19994.27 16984.97 1623.59 o 2 8 0 2152.24 2311.01 219.05 o 4 8 0 13842.59 12573.47 681.78 o 6 8 0 156.78 147.96 13.79 o 8 8 0 1039.82 1114.63 103.65 o 10 8 0 4.75 61.54 12.60 o 12 8 0 4041.83 4258.50 359.28 o 14 8 0 1666.78 2270.54 125.75 o 16 8 0 2154.59 2371.27 254.40 o 18 8 0 1478.42 1591.85 131.82 o 20 8 0 153.81 140.74 19.16 o 22 8 0 170.93 241.69 29.15 o 1 9 0 1882.93 1538.71 91.88 o 3 9 0 395.49 354.51 38.90 o 5 9 0 4203.44 3486.68 196.89 o 7 9 0 6529.44 6620.61 503.98 o 9 9 0 2622.13 3075.72 237.64 o 11 9 0 2699.52 2317.59 287.27 o 13 9 0 326.84 301.27 73.80 o 15 9 0 1236.04 1267.97 114.17 o 17 9 0 80.42 78.84 15.84 o 19 9 0 219.50 245.64 37.98 o 21 9 0 236.76 290.66 36.93 o 0 10 0 135.33 42.15 40.57 o 2 10 0 728.30 796.72 101.24 o 4 10 0 729.50 835.79 52.85 o 6 10 0 351.99 396.50 37.21 o 8 10 0 1051.46 1426.39 167.31 o 10 10 0 1488.83 2124.85 278.03 o 12 10 0 1648.45 1738.56 247.94 o 14 10 0 2.90 70.57 13.79 o 16 10 0 1260.29 1247.32 155.35 o 18 10 0 293.27 297.19 29.56 o 1 11 0 1417.68 1147.39 94.35 o 3 11 0 252.77 281.97 35.50 o 5 11 0 1015.45 814.08 61.34 o 7 11 0 189.25 198.81 33.27 o 9 11 0 299.49 205.93 52.76 o 11 11 0 4.47 3.75 16.67 o 13 11 0 378.87 409.81 45.08 o 15 11 0 22.95 35.61 10.51 o 0 12 0 203.18 189.92 56.84 o 2 12 0 351.91 470.40 54.57 o 4 12 0 462.00 410.69 36.68 o 6 12 0 347.39 467.01 38.82 o 8 12 0 25.48 59.23 43.70 o 10 12 0 485.34 558.24 76.41 o 12 12 0 40.70 230.75 76.98 o 1 13 0 173.15 174.81 31.11 o 3 13 0 53.34 41.81 32.12 o -29 1 1 153.14 262.15 54.96 o -27 1 1 15.04 18.59 63.63 o -25 1 1 335.40 361.62 59.04 o -23 1 1 74.05 26.11 53.50 o -21 1 1 290.22 255.38 37.31 o -19 1 1 1639.45 1527.58 66.50 o -17 1 1 208.89 358.37 59.94 o -15 1 1 3438.82 3568.12 308.31 o -13 1 1 117.39 138.62 23.82 o -11 1 1 483.96 550.30 38.08 o -9 1 1 13215.34 14083.48 488.70 o -7 1 1 8365.94 7646.14 402.37 o -5 1 1 22993.16 25525.06 992.99 o -3 1 1 1369.25 1337.18 130.98 o -1 1 1 26409.26 24426.44 1553.66 o 1 1 1 10.06 79.95 8.80 o 3 1 1 9245.80 9026.39 468.27 o 5 1 1 824.91 1045.36 70.41 o 7 1 1 8516.02 8659.59 730.01 o 9 1 1 3802.47 3388.24 169.19 o 11 1 1 346.81 456.50 43.47 o 13 1 1 3324.65 3051.38 191.72 o 15 1 1 7.81 103.44 20.02 o 17 1 1 1217.13 1205.02 46.65 o 19 1 1 123.61 196.56 43.42 o 21 1 1 231.94 224.61 31.33 o 23 1 1 0.02 69.57 52.45 o 25 1 1 33.90 2.73 27.18 o 27 1 1 30.02 -19.44 38.96 o 29 1 1 27.29 26.20 24.71 o -30 2 1 127.81 135.29 25.45 o -28 2 1 1.63 -34.44 22.96 o -26 2 1 604.68 561.07 78.50 o -24 2 1 176.56 413.60 59.29 o -22 2 1 125.12 140.09 20.81 o -20 2 1 3.41 210.58 50.47 o -18 2 1 62.28 190.91 38.93 o -16 2 1 1198.83 1424.45 98.17 o -14 2 1 5540.70 5122.27 247.47 o -12 2 1 6337.37 6595.42 423.74 o -10 2 1 225.13 186.59 43.93 o -8 2 1 200.15 248.73 24.80 o -6 2 1 14885.40 15304.94 797.76 o -4 2 1 97.61 433.77 22.46 o -2 2 1 15450.64 12525.32 826.82 o 0 2 1 1137.87 1090.82 78.97 o 2 2 1 24247.98 23920.32 1326.62 o 4 2 1 4925.77 4325.20 288.04 o 6 2 1 3101.47 3416.47 171.69 o 8 2 1 43.95 94.31 23.81 o 10 2 1 4890.05 4366.52 584.67 o 12 2 1 8672.51 8972.97 554.12 o 14 2 1 1454.87 1783.98 130.59 o 18 2 1 60.35 218.68 109.94 o 20 2 1 354.88 510.44 95.77 o 22 2 1 842.74 1242.79 81.47 o 24 2 1 61.79 40.63 41.56 o 26 2 1 3.03 26.42 29.23 o 28 2 1 22.15 3.26 36.17 o -29 3 1 209.96 348.54 26.08 o -27 3 1 1391.60 1558.30 83.23 o -25 3 1 86.14 80.61 23.85 o -23 3 1 482.10 522.15 54.84 o -21 3 1 276.33 437.99 57.02 o -19 3 1 9.33 82.80 24.01 o -17 3 1 5830.42 6459.14 408.39 o -15 3 1 191.13 260.44 19.04 o -13 3 1 26330.01 25128.59 1848.18 o -11 3 1 1631.84 1603.34 94.09 o -9 3 1 6089.92 5577.56 323.06 o -7 3 1 918.04 1254.33 70.09 o -5 3 1 757.42 842.84 49.92 o -3 3 1 43258.56 44202.88 2541.40 o -1 3 1 2556.65 1579.50 101.02 o 1 3 1 54.55 157.79 14.87 o 3 3 1 12060.78 12590.74 599.60 o 5 3 1 301.21 529.71 26.41 o 7 3 1 19.56 234.49 30.94 o 9 3 1 12311.04 13110.28 673.52 o 11 3 1 10319.34 9642.95 471.97 o 13 3 1 1660.74 2135.13 111.24 o 15 3 1 11637.50 11802.21 871.43 o 17 3 1 704.72 507.29 28.01 o 19 3 1 489.57 613.20 104.41 o 21 3 1 493.58 547.71 77.70 o 23 3 1 163.14 228.72 33.01 o 25 3 1 1479.96 1744.87 88.68 o 27 3 1 54.59 50.34 24.99 o -28 4 1 65.70 11.58 22.86 o -26 4 1 1315.11 1484.00 96.46 o -24 4 1 1514.39 1670.68 147.50 o -22 4 1 41.78 45.30 24.49 o -20 4 1 144.80 258.03 33.48 o -18 4 1 274.55 142.30 26.86 o -16 4 1 3527.47 3173.60 298.34 o -14 4 1 19494.41 20253.08 1541.61 o -12 4 1 2088.82 2342.13 139.75 o -10 4 1 17310.70 19706.07 1330.80 o -8 4 1 1687.99 1484.28 121.84 o -6 4 1 17539.64 20958.12 975.98 o -4 4 1 11610.77 11481.46 592.42 o -2 4 1 16993.70 13282.51 1505.60 o 0 4 1 6227.87 4644.79 293.76 o 2 4 1 3308.87 2414.48 152.45 o 4 4 1 3983.73 4145.93 158.78 o 6 4 1 1178.11 1315.52 52.06 o 8 4 1 301.16 423.17 26.87 o 10 4 1 8985.31 8814.14 380.47 o 12 4 1 24379.65 24099.22 1286.20 o 14 4 1 5644.05 5799.83 335.13 o 16 4 1 918.51 1117.93 94.22 o 18 4 1 1235.04 1606.53 55.24 o 20 4 1 788.49 873.63 65.10 o 22 4 1 1408.11 1633.12 106.49 o 24 4 1 609.37 626.76 30.61 o 26 4 1 0.51 -21.43 28.56 o -27 5 1 260.81 192.72 29.04 o -25 5 1 59.71 40.82 25.02 o -23 5 1 225.52 215.58 22.52 o -21 5 1 192.11 180.53 19.55 o -19 5 1 424.05 532.60 41.78 o -17 5 1 1997.00 2559.52 122.32 o -15 5 1 247.79 284.43 23.84 o -13 5 1 3355.99 3770.40 193.35 o -11 5 1 14060.00 15246.50 1125.74 o -9 5 1 2317.29 1789.90 95.14 o -7 5 1 17398.08 19755.85 896.92 o -5 5 1 5469.96 5101.80 306.24 o -3 5 1 29855.75 26357.48 1490.78 o -1 5 1 47423.38 40328.73 4449.93 o 1 5 1 1190.56 751.52 60.40 o 3 5 1 10666.16 11804.78 682.17 o 5 5 1 2485.61 2319.14 204.37 o 7 5 1 13620.43 13679.89 1097.48 o 9 5 1 29685.27 29723.93 1755.94 o 11 5 1 383.43 475.02 33.93 o 13 5 1 10082.14 10181.60 521.90 o 15 5 1 3758.30 4111.07 223.00 o 17 5 1 62.56 39.95 18.63 o 19 5 1 311.77 370.12 36.47 o 21 5 1 27.14 16.98 22.28 o 23 5 1 209.21 267.17 21.48 o 25 5 1 750.39 804.08 34.93 o 27 5 1 207.67 200.48 22.12 o -26 6 1 1351.92 1184.34 97.96 o -24 6 1 1145.24 993.24 108.27 o -22 6 1 198.09 188.47 19.14 o -20 6 1 534.21 567.25 53.04 o -18 6 1 93.84 11.24 18.77 o -16 6 1 2685.06 2739.35 253.67 o -14 6 1 12098.44 12778.25 931.93 o -12 6 1 1301.09 1325.35 114.97 o -10 6 1 8834.25 8961.89 915.55 o -8 6 1 441.59 766.73 53.35 o -6 6 1 12778.32 12979.18 999.23 o -4 6 1 24780.52 23666.17 1083.37 o -2 6 1 7290.06 6596.73 541.16 o 0 6 1 16069.58 14641.99 1192.66 o 2 6 1 32990.88 31579.37 1752.90 o 4 6 1 3609.06 3836.97 238.24 o 6 6 1 18906.17 20651.30 946.97 o 8 6 1 234.55 299.15 29.61 o 10 6 1 5664.85 5200.83 457.49 o 12 6 1 8294.52 9418.45 695.95 o 14 6 1 4346.56 4954.77 295.27 o 16 6 1 1183.85 1253.76 116.25 o 18 6 1 777.80 863.56 110.67 o 20 6 1 1361.22 1550.79 121.86 o 22 6 1 1108.28 1162.87 118.71 o 24 6 1 355.40 279.47 26.78 o -25 7 1 3.19 8.30 28.44 o -23 7 1 910.16 819.06 83.48 o -21 7 1 1828.22 2041.74 97.01 o -19 7 1 1234.28 1319.28 80.92 o -17 7 1 7500.57 7993.07 1158.78 o -15 7 1 491.73 577.30 53.61 o -13 7 1 10499.69 10808.08 1224.49 o -11 7 1 3598.50 4073.92 302.80 o -9 7 1 1601.64 1710.59 105.13 o -7 7 1 12832.08 13253.55 1223.65 o -5 7 1 254.36 471.56 56.53 o -3 7 1 18684.24 15540.54 771.50 o -1 7 1 16590.58 14861.86 763.27 o 1 7 1 67.77 96.56 33.68 o 3 7 1 1822.11 2121.57 115.71 o 5 7 1 550.97 753.61 64.24 o 7 7 1 146.85 216.18 24.24 o 9 7 1 6845.92 7293.59 2525.35 o 11 7 1 4008.97 5137.52 945.00 o 13 7 1 1928.61 1934.25 223.73 o 15 7 1 4610.07 4886.62 376.15 o 17 7 1 309.10 234.60 25.18 o 19 7 1 1281.69 1168.43 96.27 o 21 7 1 1016.46 1093.93 104.92 o 23 7 1 726.38 649.68 45.84 o -24 8 1 1606.19 1283.09 114.49 o -22 8 1 152.46 247.48 43.02 o -20 8 1 1916.47 1840.86 220.62 o -18 8 1 22.48 32.81 15.58 o -16 8 1 3166.96 2936.56 236.93 o -14 8 1 5945.39 6634.87 413.54 o -12 8 1 91.05 97.97 16.21 o -10 8 1 9416.55 10607.00 622.94 o -8 8 1 3310.88 3645.45 203.91 o -6 8 1 7549.47 7779.13 495.78 o -4 8 1 9019.81 7841.22 401.84 o -2 8 1 1905.06 1741.55 146.04 o 0 8 1 662.64 636.02 56.90 o 2 8 1 8036.05 7273.68 653.78 o 4 8 1 303.26 314.80 70.74 o 6 8 1 4869.69 5529.36 281.69 o 8 8 1 146.77 186.76 20.75 o 10 8 1 1213.94 1260.38 190.46 o 12 8 1 3608.37 3795.00 385.00 o 14 8 1 2193.14 2792.10 351.66 o 16 8 1 1605.13 1469.70 241.85 o 18 8 1 2059.54 2234.20 96.11 o 20 8 1 475.33 575.79 35.64 o 22 8 1 1837.22 1650.96 67.91 o -21 9 1 513.15 391.35 63.46 o -19 9 1 94.30 110.42 20.87 o -17 9 1 2098.48 1922.31 243.81 o -15 9 1 55.01 56.92 14.81 o -13 9 1 1909.33 1744.64 262.02 o -11 9 1 3007.72 3452.61 344.07 o -9 9 1 868.16 805.11 82.64 o -7 9 1 7348.99 8841.28 917.02 o -5 9 1 11810.80 10561.21 1000.28 o -3 9 1 4360.55 4332.72 229.63 o -1 9 1 13971.89 11885.81 608.30 o 1 9 1 8.12 65.10 33.89 o 3 9 1 2721.72 2781.67 147.26 o 5 9 1 1354.11 1600.37 180.89 o 7 9 1 1263.16 1139.82 88.76 o 9 9 1 6760.76 6744.61 846.15 o 11 9 1 7.45 56.97 12.57 o 13 9 1 3937.80 3949.48 407.87 o 15 9 1 930.23 742.13 93.98 o 17 9 1 40.83 35.96 17.39 o 19 9 1 658.34 479.09 77.91 o 21 9 1 283.63 243.70 36.53 o -20 10 1 533.39 352.29 45.75 o -18 10 1 114.90 67.03 13.46 o -16 10 1 57.42 42.20 10.52 o -14 10 1 1763.80 1697.84 248.27 o -12 10 1 325.77 279.28 41.84 o -10 10 1 2863.85 3194.38 602.10 o -8 10 1 2933.09 3084.21 477.35 o -6 10 1 286.36 408.69 46.78 o -4 10 1 6208.81 4707.01 230.57 o -2 10 1 3303.65 3025.88 175.92 o 0 10 1 2732.94 2479.60 237.92 o 2 10 1 7639.78 7724.73 373.52 o 4 10 1 459.61 310.18 37.77 o 6 10 1 5595.06 4834.69 194.35 o 8 10 1 134.77 355.41 34.28 o 10 10 1 1283.69 1031.75 112.65 o 12 10 1 1442.87 1191.34 330.00 o 14 10 1 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