#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:51:20 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180921 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/01/2200147.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_2200147_Fobs loop_ _publ_author_name 'Dahlenburg, Lutz' 'Osthoff, Nils' 'Heinemann, Frank W.' _publ_section_title ; Bis(\h^4^-cycloocta-1,5-diene)rhodium(I) trifluoromethanesulfonate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m117 _journal_page_last m118 _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 95.425 _cell_angle_gamma 90.000 _cell_length_a 14.0720 _cell_length_b 17.6170 _cell_length_c 14.8400 _exptl_crystal_F_000 1904.00 _reflns_d_resolution_high 0.8353 _cod_data_source_file ci6009Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' osth03 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 487.60 _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 105910.71 107402.74 469.51 o 4 0 0 81106.86 78517.14 830.55 o 6 0 0 3808.95 3945.33 360.31 o 8 0 0 40449.22 41377.28 676.07 o 10 0 0 4056.02 4972.48 348.33 o 12 0 0 17352.50 17098.05 647.84 o 14 0 0 3851.10 3253.77 433.18 o 16 0 0 2250.67 2238.89 420.41 o 3 1 0 4778.58 5920.05 195.85 o 5 1 0 171.92 -141.91 236.40 o 7 1 0 2019.78 2177.93 222.06 o 9 1 0 29.42 -290.58 294.72 o 11 1 0 1116.87 1085.09 306.06 o 13 1 0 17.32 183.90 267.60 o 15 1 0 294.36 360.96 309.34 o 0 2 0 30331.69 29581.03 579.45 o 2 2 0 55321.73 58129.05 407.38 o 4 2 0 37299.20 38982.58 560.83 o 6 2 0 7013.55 7094.94 255.06 o 8 2 0 9648.22 8448.68 335.13 o 10 2 0 109.18 -295.01 274.04 o 12 2 0 1082.43 1342.66 314.47 o 14 2 0 476.65 -24.24 433.09 o 16 2 0 182.19 10.90 367.22 o 1 3 0 99275.43 100112.57 958.39 o 3 3 0 40652.89 40776.53 519.79 o 5 3 0 41113.60 44970.43 680.80 o 7 3 0 14625.54 13949.90 411.63 o 9 3 0 14271.62 13821.03 460.67 o 11 3 0 14370.09 12451.57 704.94 o 13 3 0 1613.45 827.29 689.75 o 15 3 0 1557.71 1722.48 444.63 o 0 4 0 79982.42 88855.88 748.05 o 2 4 0 5937.72 6306.94 141.03 o 4 4 0 5478.78 5642.64 210.96 o 6 4 0 442.11 763.40 275.51 o 8 4 0 10583.94 10378.34 409.28 o 10 4 0 469.53 707.47 245.37 o 12 4 0 4164.09 4025.86 378.50 o 14 4 0 631.32 189.96 384.83 o 16 4 0 877.81 997.52 302.94 o 1 5 0 2595.17 3146.51 279.43 o 3 5 0 80796.32 82764.46 1022.61 o 5 5 0 34542.16 36349.41 1602.54 o 7 5 0 28703.45 29714.17 560.49 o 9 5 0 8184.08 7788.82 385.68 o 11 5 0 8445.88 7630.62 482.68 o 13 5 0 2292.04 1555.24 518.66 o 15 5 0 3224.93 3068.11 424.04 o 0 6 0 21049.43 19649.18 506.40 o 2 6 0 33727.28 36779.59 387.80 o 4 6 0 506.48 762.87 143.36 o 6 6 0 6753.52 5869.75 274.14 o 8 6 0 693.04 428.85 259.82 o 10 6 0 2888.63 3406.04 324.46 o 12 6 0 1282.72 1120.98 311.31 o 14 6 0 269.82 522.65 302.78 o 16 6 0 62.25 364.48 362.92 o 1 7 0 27020.30 27391.36 403.84 o 3 7 0 643.86 550.52 154.44 o 5 7 0 423.97 376.11 169.58 o 7 7 0 0.82 59.35 171.41 o 9 7 0 275.19 64.78 252.39 o 11 7 0 310.02 -165.09 413.92 o 13 7 0 14.11 660.28 269.10 o 15 7 0 23.83 -47.62 432.60 o 0 8 0 70242.48 63612.67 873.15 o 2 8 0 27480.38 30308.27 328.37 o 4 8 0 51019.94 48451.47 967.70 o 6 8 0 19773.51 18552.35 1066.24 o 8 8 0 30180.07 31410.36 2172.18 o 10 8 0 4467.63 3735.65 361.20 o 12 8 0 8718.41 6808.37 455.66 o 14 8 0 2966.78 2790.24 351.03 o 1 9 0 7099.32 7791.22 310.80 o 3 9 0 1975.52 2053.34 275.51 o 5 9 0 4.57 85.08 162.52 o 7 9 0 206.45 115.50 185.98 o 9 9 0 314.27 634.25 240.40 o 11 9 0 367.40 558.14 257.59 o 13 9 0 50.13 -205.18 352.68 o 15 9 0 516.57 527.88 373.23 o 0 10 0 3963.38 4028.07 214.76 o 2 10 0 8470.81 7434.00 199.37 o 4 10 0 8091.88 8831.87 326.32 o 6 10 0 1669.72 2204.55 224.74 o 8 10 0 4096.20 3832.63 386.79 o 10 10 0 1356.95 1484.42 250.53 o 12 10 0 817.85 1064.41 284.54 o 14 10 0 105.29 448.93 267.07 o 1 11 0 11115.25 10390.97 327.57 o 3 11 0 22606.90 21569.12 485.48 o 5 11 0 14954.36 15223.41 807.40 o 7 11 0 4934.30 4714.59 323.70 o 9 11 0 8146.03 7071.39 416.05 o 11 11 0 2580.83 3384.40 324.58 o 13 11 0 2008.03 1681.07 384.83 o 0 12 0 7634.26 6313.95 279.51 o 2 12 0 2281.26 3200.78 163.62 o 4 12 0 5388.40 5429.52 285.10 o 6 12 0 0.25 -326.33 281.04 o 8 12 0 1577.15 1548.20 241.24 o 10 12 0 153.66 138.50 355.90 o 12 12 0 679.25 1416.67 321.10 o 1 13 0 10210.76 9105.40 593.17 o 3 13 0 13948.84 16065.69 505.91 o 5 13 0 8876.00 10177.34 730.43 o 7 13 0 4916.65 4502.80 504.93 o 9 13 0 3450.81 3853.94 329.29 o 11 13 0 3096.90 2407.25 355.23 o 13 13 0 927.93 1036.90 295.79 o 0 14 0 260.48 0.86 165.42 o 2 14 0 4109.19 4175.46 196.81 o 4 14 0 1.24 -196.74 233.34 o 6 14 0 3220.12 3490.85 534.34 o 8 14 0 362.96 126.38 282.64 o 10 14 0 403.67 729.59 228.86 o 12 14 0 33.48 5.28 291.86 o 1 15 0 80.50 364.92 160.24 o 3 15 0 98.30 -135.82 227.23 o 5 15 0 0.54 170.35 305.41 o 7 15 0 382.76 407.36 245.76 o 9 15 0 230.19 279.98 275.02 o 11 15 0 9.02 475.10 367.18 o 0 16 0 9598.05 8982.96 388.15 o 2 16 0 4837.64 5115.99 226.96 o 4 16 0 7640.42 7230.20 376.09 o 6 16 0 6141.36 6505.34 402.63 o 8 16 0 4804.28 4850.50 576.50 o 10 16 0 2619.79 2267.93 332.07 o 1 17 0 16.63 107.71 186.03 o 3 17 0 41.58 63.43 221.72 o 5 17 0 82.04 -545.69 676.51 o 7 17 0 91.20 78.79 354.92 o 9 17 0 103.16 -137.44 312.95 o 0 18 0 1506.00 1433.08 232.11 o 2 18 0 777.29 630.19 157.89 o 4 18 0 1552.95 1816.98 250.50 o 6 18 0 343.73 352.97 222.54 o 8 18 0 909.59 818.50 312.76 o 1 19 0 1644.69 2283.89 378.94 o 3 19 0 1639.39 1339.30 254.11 o 5 19 0 1899.17 2395.01 287.83 o 7 19 0 883.66 997.10 260.89 o 0 20 0 103.04 335.33 165.03 o 2 20 0 228.36 -53.42 157.55 o 4 20 0 156.72 0.00 289.98 o 1 21 0 1438.28 1915.04 231.25 o -15 1 1 787.77 614.99 370.99 o -13 1 1 3334.51 3616.18 416.97 o -11 1 1 35.92 345.80 309.75 o -9 1 1 2182.39 1846.72 525.52 o -7 1 1 12199.13 12887.45 368.46 o -5 1 1 7528.14 8022.96 239.58 o -3 1 1 37944.13 41412.11 556.58 o -1 1 1 21248.90 21914.89 205.92 o 1 1 1 15556.90 12557.73 126.69 o 3 1 1 51703.37 52698.39 1649.11 o 5 1 1 1086.01 1304.42 165.29 o 7 1 1 21898.33 24266.53 1208.89 o 9 1 1 532.60 414.75 233.26 o 11 1 1 472.68 835.89 292.37 o 13 1 1 3650.38 3076.57 380.21 o 15 1 1 947.88 766.52 346.92 o -16 2 1 1072.31 885.20 334.60 o -14 2 1 3345.17 3702.44 371.52 o -12 2 1 41.41 -32.29 377.15 o -10 2 1 11834.52 11986.12 444.96 o -8 2 1 1340.64 1529.55 352.47 o -6 2 1 7918.50 8261.17 272.36 o -4 2 1 4062.83 5036.91 260.80 o -2 2 1 237758.19 257308.28 3334.51 o 0 2 1 3242.90 2201.32 128.56 o 2 2 1 163934.72 169421.67 992.08 o 4 2 1 15978.38 15444.89 284.12 o 6 2 1 65981.03 57751.04 798.93 o 8 2 1 366.41 429.89 201.62 o 10 2 1 6588.29 7144.69 360.75 o 12 2 1 1654.88 1155.73 321.68 o 14 2 1 6286.48 5530.31 462.84 o 16 2 1 679.28 542.41 479.44 o -15 3 1 440.97 -98.75 413.82 o -13 3 1 3620.17 3650.12 398.63 o -11 3 1 1567.27 1035.80 328.45 o -9 3 1 9862.92 10914.70 436.42 o -7 3 1 3540.76 3692.70 245.76 o -5 3 1 28288.44 28269.95 671.61 o -3 3 1 1558.74 1278.86 165.00 o -1 3 1 17596.07 18938.43 223.19 o 1 3 1 10000.06 9787.84 177.31 o 3 3 1 9362.98 10771.96 243.99 o 5 3 1 9583.34 10382.03 280.32 o 7 3 1 5058.90 5067.14 279.18 o 9 3 1 3568.26 4559.50 281.22 o 11 3 1 892.48 617.67 264.81 o 13 3 1 1811.50 1126.93 638.76 o 15 3 1 392.03 334.83 280.91 o -16 4 1 8.49 268.07 260.56 o -14 4 1 83.15 285.93 326.41 o -12 4 1 99.95 167.83 311.75 o -10 4 1 10.66 282.44 232.00 o -8 4 1 2334.83 2353.45 263.25 o -6 4 1 4355.70 3440.67 559.84 o -4 4 1 7667.30 7817.13 238.12 o -2 4 1 11253.21 12061.77 527.48 o 0 4 1 9493.53 10653.41 239.44 o 2 4 1 179.26 242.72 177.59 o 4 4 1 4009.75 4630.65 206.84 o 6 4 1 1944.78 1784.98 382.37 o 8 4 1 125.19 497.12 818.67 o 10 4 1 2172.40 2712.53 333.84 o 12 4 1 55.88 -140.13 484.34 o 14 4 1 41.37 -117.37 356.88 o 16 4 1 35.58 -181.51 380.50 o -15 5 1 725.36 999.21 918.68 o -13 5 1 2055.11 2803.03 358.35 o -11 5 1 11.79 -230.55 308.89 o -9 5 1 5783.34 5651.06 587.29 o -7 5 1 4439.24 3886.38 243.99 o -5 5 1 29115.79 30891.88 521.11 o -3 5 1 1792.88 1649.17 167.43 o -1 5 1 5172.00 5432.84 135.40 o 1 5 1 2547.12 2618.18 117.62 o 3 5 1 1657.32 1160.34 163.95 o 5 5 1 9527.44 10580.57 328.61 o 7 5 1 10186.09 10317.71 405.42 o 9 5 1 2693.79 2894.48 319.63 o 11 5 1 410.48 560.36 265.50 o 13 5 1 1485.30 1290.50 320.26 o 15 5 1 871.92 543.69 459.34 o -16 6 1 1140.13 1415.93 373.45 o -14 6 1 3134.99 2875.66 390.60 o -12 6 1 3199.71 4191.57 359.47 o -10 6 1 25910.83 25754.53 654.35 o -8 6 1 7474.52 6527.71 343.43 o -6 6 1 12662.62 11001.60 345.48 o -4 6 1 2383.90 2157.58 177.11 o -2 6 1 4978.93 4431.31 191.90 o 0 6 1 1309.79 1175.13 98.36 o 2 6 1 4569.09 3812.34 230.90 o 4 6 1 7051.87 6717.52 255.60 o 6 6 1 16538.11 17537.31 677.00 o 8 6 1 1444.49 1804.94 233.89 o 10 6 1 8299.11 8220.97 425.18 o 12 6 1 265.77 585.43 254.43 o 14 6 1 2069.15 1198.99 353.92 o -15 7 1 28.43 -344.20 417.87 o -13 7 1 2960.59 2704.18 367.79 o -11 7 1 1219.93 1558.65 296.87 o -9 7 1 4890.54 4915.06 362.77 o -7 7 1 2452.58 2543.62 346.59 o -5 7 1 13191.32 12449.62 353.22 o -3 7 1 324.32 584.24 247.07 o -1 7 1 12223.31 12011.59 189.87 o 1 7 1 8488.74 8498.65 166.36 o 3 7 1 13204.87 13386.70 427.97 o 5 7 1 6645.83 7097.18 295.64 o 7 7 1 3903.93 4158.27 288.75 o 9 7 1 5218.93 5398.62 364.43 o 11 7 1 1200.47 1276.60 301.20 o 13 7 1 1265.52 1001.56 386.79 o 15 7 1 227.88 -192.34 405.84 o -14 8 1 84.56 -26.31 401.52 o -12 8 1 300.83 137.42 278.34 o -10 8 1 92.39 -363.05 358.84 o -8 8 1 161.17 548.91 193.89 o -6 8 1 1017.77 1166.54 328.45 o -4 8 1 508.46 1101.08 168.82 o -2 8 1 54.30 166.16 209.82 o 0 8 1 15.76 186.22 138.40 o 2 8 1 1661.48 2036.96 181.07 o 4 8 1 2109.47 2219.56 200.92 o 6 8 1 207.90 -73.24 263.37 o 8 8 1 14.78 -331.49 326.98 o 10 8 1 168.43 -116.05 373.44 o 12 8 1 12.22 -363.38 398.49 o 14 8 1 4.16 184.78 673.08 o -15 9 1 784.39 356.32 395.96 o -13 9 1 978.86 716.87 551.99 o -11 9 1 2365.02 2227.79 309.88 o -9 9 1 1624.02 1311.62 255.73 o -7 9 1 8664.08 9411.38 396.41 o -5 9 1 6150.77 7005.26 341.69 o -3 9 1 4411.39 4067.01 237.11 o -1 9 1 3390.12 3076.47 137.70 o 1 9 1 2381.57 2105.19 143.05 o 3 9 1 1330.38 961.92 200.01 o 5 9 1 110.81 360.94 185.01 o 7 9 1 5397.34 5652.91 522.09 o 9 9 1 1404.31 1134.40 270.38 o 11 9 1 1286.50 1028.26 299.34 o 13 9 1 186.07 38.51 427.52 o 15 9 1 616.81 726.39 375.51 o -14 10 1 995.14 661.14 286.28 o -12 10 1 363.12 -554.64 465.22 o -10 10 1 3897.52 4357.52 330.99 o -8 10 1 5.98 39.51 444.14 o -6 10 1 8656.00 9067.11 357.35 o -4 10 1 7517.01 8195.52 332.86 o -2 10 1 30236.22 26401.81 711.81 o 0 10 1 6324.43 5397.45 195.60 o 2 10 1 22545.81 20247.21 859.36 o 4 10 1 6181.35 5332.19 279.66 o 6 10 1 9324.27 9692.83 953.98 o 8 10 1 2222.61 2468.33 326.00 o 10 10 1 11002.01 10726.54 494.99 o 12 10 1 1296.18 1182.29 326.12 o 14 10 1 1822.60 2101.50 368.16 o -13 11 1 2172.33 2186.68 316.00 o -11 11 1 669.01 968.98 258.78 o -9 11 1 2767.71 3024.83 308.73 o -7 11 1 730.52 1049.11 217.74 o -5 11 1 10680.02 10378.64 389.03 o -3 11 1 2077.39 2069.17 212.13 o -1 11 1 7548.20 7864.90 291.87 o 1 11 1 8736.25 8811.52 476.01 o 3 11 1 4971.78 4833.87 264.43 o 5 11 1 4393.60 4908.11 395.12 o 7 11 1 998.93 1280.12 232.60 o 9 11 1 2486.83 2033.23 315.70 o 11 11 1 520.87 363.08 483.85 o 13 11 1 731.14 656.73 250.49 o -12 12 1 40.28 40.67 359.33 o -10 12 1 31.50 191.54 259.34 o -8 12 1 311.91 492.91 209.11 o -6 12 1 454.52 377.20 368.16 o -4 12 1 123.78 300.99 168.04 o -2 12 1 1534.60 1688.48 199.17 o 0 12 1 47.10 19.54 119.52 o 2 12 1 889.10 837.70 346.10 o 4 12 1 1386.83 1768.30 221.08 o 6 12 1 916.81 683.95 230.09 o 8 12 1 17.92 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852.41 390.71 o -7 15 1 1265.28 1251.56 257.48 o -5 15 1 1277.50 1407.47 387.77 o -3 15 1 2460.55 1917.72 247.39 o -1 15 1 1661.07 1668.46 341.69 o 1 15 1 2157.65 2673.25 230.66 o 3 15 1 4259.40 4011.41 295.68 o 5 15 1 744.67 732.96 219.03 o 7 15 1 2137.72 1976.91 277.93 o 9 15 1 1256.23 1335.84 447.57 o 11 15 1 791.88 1080.46 285.52 o -10 16 1 67.76 -147.89 296.10 o -8 16 1 0.50 117.79 299.58 o -6 16 1 435.54 -289.04 353.45 o -4 16 1 72.66 395.07 179.87 o -2 16 1 966.66 851.72 204.49 o 0 16 1 137.67 223.26 120.56 o 2 16 1 569.78 571.12 190.52 o 4 16 1 348.76 222.80 269.89 o 6 16 1 198.95 320.58 208.26 o 8 16 1 18.38 34.16 269.76 o 10 16 1 78.65 -230.42 352.87 o -9 17 1 390.59 -90.05 407.67 o -7 17 1 1747.19 1978.77 306.20 o -5 17 1 624.60 515.47 387.77 o -3 17 1 840.37 1068.31 222.20 o -1 17 1 535.40 158.15 214.55 o 1 17 1 887.39 815.62 207.49 o 3 17 1 671.10 811.83 214.46 o 5 17 1 117.40 -51.85 294.22 o 7 17 1 730.76 1591.40 322.08 o 9 17 1 113.56 60.50 367.08 o -8 18 1 1582.62 1662.37 293.63 o -6 18 1 1114.38 1448.20 245.93 o -4 18 1 1169.77 1251.24 255.40 o -2 18 1 875.63 971.89 223.05 o 0 18 1 719.55 765.56 178.31 o 2 18 1 1104.84 1297.20 319.14 o 4 18 1 2052.23 1919.62 287.67 o 6 18 1 1399.94 1219.44 256.47 o 8 18 1 1375.34 1718.22 268.08 o -7 19 1 896.79 1226.12 261.76 o -5 19 1 1308.97 1381.30 261.66 o -3 19 1 622.76 700.49 174.48 o -1 19 1 769.48 533.49 351.98 o 1 19 1 707.52 333.91 286.78 o 3 19 1 967.48 890.96 166.48 o 5 19 1 858.59 1011.26 308.35 o 7 19 1 515.61 469.30 208.40 o -4 20 1 11.04 -33.81 250.36 o -2 20 1 7.55 101.50 162.55 o 0 20 1 1.13 254.87 142.22 o 2 20 1 24.77 272.20 189.92 o 4 20 1 3.14 -219.23 281.27 o -16 0 2 455.07 75.79 674.55 o -14 0 2 360.11 405.24 279.88 o -12 0 2 166.55 -239.59 383.85 o -10 0 2 0.40 -584.24 707.88 o -8 0 2 4579.56 3897.24 276.53 o -6 0 2 12556.73 12337.08 315.66 o -4 0 2 59.09 -134.28 231.90 o -2 0 2 34777.51 39147.59 596.42 o 0 0 2 30658.25 32231.23 270.59 o 2 0 2 109650.83 108334.42 1086.13 o 4 0 2 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