#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/60/2236010.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_2236010_Fobs loop_ _publ_author_name 'Warsink, Stefan' 'Roodt, Andreas' _publ_section_title ; (N-Benzoyl-N',N'-diphenylthioureato-\k^2^S,O)(\h^4^-cycloocta-1,5-diene)rhodium(I) ; _journal_coeditor_code WM2654 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1053 _journal_page_last m1054 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.408 _cell_angle_beta 91.684 _cell_angle_gamma 112.183 _cell_length_a 9.8030 _cell_length_b 11.2290 _cell_length_c 11.5320 _exptl_crystal_F_000 556.00 _reflns_d_resolution_high 0.7569 _[local]_cod_data_source_file wm2654Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 12Rsw2_0m in P1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 209.65 _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' 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 1389.31 1442.75 33.42 o 2 0 0 33080.53 34269.97 717.54 o 3 0 0 183.02 262.71 8.94 o 4 0 0 2036.61 2104.44 37.49 o 5 0 0 4491.76 4445.64 76.89 o 6 0 0 149.65 144.04 6.94 o 7 0 0 1308.48 1333.62 28.58 o 8 0 0 542.39 607.43 35.96 o 9 0 0 380.33 414.92 23.84 o 10 0 0 1341.67 1359.44 53.12 o 11 0 0 165.86 177.05 19.75 o -12 1 0 211.13 206.70 20.79 o -11 1 0 828.86 829.52 36.68 o -10 1 0 6.00 1.68 7.63 o -9 1 0 2086.58 2127.24 55.20 o -8 1 0 1425.29 1491.13 39.95 o -7 1 0 1682.82 1623.21 70.56 o -6 1 0 7217.48 7070.64 228.86 o -5 1 0 56.42 72.06 15.84 o -4 1 0 15179.32 15504.33 470.15 o -3 1 0 15.00 -3.91 7.43 o -2 1 0 43952.11 45758.37 956.60 o -1 1 0 9835.30 9504.01 158.99 o 0 1 0 9651.28 10293.48 162.62 o 1 1 0 14686.70 15331.41 150.77 o 2 1 0 468.18 482.35 7.57 o 3 1 0 14205.91 15569.48 195.93 o 4 1 0 240.76 211.90 7.72 o 5 1 0 2431.26 2656.60 49.41 o 6 1 0 2278.47 2344.35 45.63 o 7 1 0 268.68 276.29 14.19 o 8 1 0 1636.27 1719.35 48.60 o 9 1 0 376.12 368.72 24.35 o 10 1 0 911.51 997.82 45.95 o 11 1 0 378.87 348.08 28.25 o -10 2 0 2446.87 2428.81 105.22 o -9 2 0 16.30 17.15 15.55 o -8 2 0 10249.41 10494.07 337.81 o -7 2 0 360.74 431.51 33.81 o -6 2 0 11015.61 11157.53 349.14 o -5 2 0 404.26 287.53 24.37 o -4 2 0 3933.51 3921.97 128.84 o -3 2 0 3609.29 3374.89 109.53 o -2 2 0 179.53 168.05 15.26 o -1 2 0 7022.71 6946.11 78.87 o 0 2 0 1306.30 1439.03 17.93 o 1 2 0 1962.44 1961.95 22.30 o 2 2 0 2596.45 2730.80 37.09 o 3 2 0 2995.46 3326.23 44.88 o 4 2 0 7716.19 8528.46 130.92 o 5 2 0 522.70 529.69 15.58 o 6 2 0 869.25 849.86 27.43 o 7 2 0 1714.05 1763.24 45.50 o 8 2 0 64.68 81.54 14.19 o 9 2 0 1603.17 1698.22 67.23 o 10 2 0 0.05 -1.70 10.76 o 11 2 0 547.01 561.42 37.25 o -10 3 0 3051.23 3003.69 122.83 o -9 3 0 567.06 614.32 44.26 o -8 3 0 1518.23 1694.35 76.05 o -7 3 0 1274.37 1356.41 62.68 o -6 3 0 414.39 440.83 30.83 o -5 3 0 9817.12 9782.40 305.15 o -4 3 0 116.02 95.43 12.82 o -3 3 0 10741.58 10272.24 169.98 o -2 3 0 1094.42 1001.31 13.47 o -1 3 0 10.51 6.12 1.44 o 0 3 0 3622.64 3756.69 44.65 o 1 3 0 48.39 51.01 3.05 o 2 3 0 4067.99 4241.69 51.16 o 3 3 0 1530.73 1574.73 32.04 o 4 3 0 179.69 144.10 7.05 o 5 3 0 2677.01 2841.17 46.23 o 6 3 0 10.00 -6.16 5.93 o 7 3 0 1109.08 1242.44 52.91 o 8 3 0 64.98 55.61 13.67 o 9 3 0 239.50 249.95 26.33 o 10 3 0 189.97 232.71 27.17 o -10 4 0 279.00 316.69 37.02 o -9 4 0 875.27 937.60 54.86 o -8 4 0 9.19 47.39 17.87 o -7 4 0 1984.86 2105.48 85.34 o -6 4 0 1536.31 1578.91 65.91 o -5 4 0 1655.45 1810.27 69.73 o -4 4 0 5732.19 5515.28 135.26 o -3 4 0 0.05 -2.63 1.32 o -2 4 0 2283.03 2122.68 31.74 o -1 4 0 364.21 328.60 6.81 o 0 4 0 910.31 915.52 15.38 o 1 4 0 4467.77 4634.93 61.41 o 2 4 0 87.47 83.91 6.47 o 3 4 0 3946.89 4164.69 74.17 o 4 4 0 0.16 -0.17 4.55 o 5 4 0 1147.37 1177.44 29.86 o 6 4 0 71.96 92.91 15.88 o 7 4 0 156.37 140.83 19.67 o 8 4 0 177.69 166.41 23.24 o 9 4 0 58.80 41.91 16.28 o 10 4 0 249.53 288.91 32.82 o -10 5 0 391.28 429.81 38.81 o -9 5 0 380.10 458.71 37.58 o -8 5 0 1578.71 1726.56 77.22 o -7 5 0 3.29 35.30 14.87 o -6 5 0 2224.57 2040.13 39.06 o -5 5 0 758.60 693.38 16.88 o -4 5 0 58.17 30.45 3.54 o -3 5 0 2344.86 2248.44 32.02 o -2 5 0 51.78 37.84 2.90 o -1 5 0 5476.71 5657.93 74.31 o 0 5 0 215.67 258.63 7.55 o 1 5 0 4351.91 4813.13 82.49 o 2 5 0 18.33 9.08 2.72 o 3 5 0 914.27 945.95 23.80 o 4 5 0 632.17 634.14 18.69 o 5 5 0 177.11 179.78 21.28 o 6 5 0 728.71 753.54 42.23 o 7 5 0 49.92 48.41 15.34 o 8 5 0 616.61 590.87 40.31 o 9 5 0 150.22 143.41 24.72 o -10 6 0 978.02 1027.92 60.49 o -9 6 0 275.64 264.38 32.29 o -8 6 0 477.70 609.36 41.68 o -7 6 0 1560.28 1577.82 51.71 o -6 6 0 6.07 -4.92 20.25 o -5 6 0 4438.95 4231.59 64.28 o -4 6 0 74.54 75.05 4.71 o -3 6 0 3191.46 3189.05 50.00 o -2 6 0 258.85 342.34 9.32 o -1 6 0 3697.49 3967.05 61.19 o 0 6 0 1455.16 1553.12 32.37 o 1 6 0 149.39 151.06 21.14 o 2 6 0 463.17 515.58 15.16 o 3 6 0 62.41 59.57 5.18 o 4 6 0 409.59 428.38 20.96 o 5 6 0 89.15 88.69 17.12 o 6 6 0 323.58 329.34 28.75 o 7 6 0 329.84 357.80 35.45 o 8 6 0 110.18 102.86 22.50 o -10 7 0 1.38 21.51 17.66 o -9 7 0 1301.95 1306.63 29.84 o -8 7 0 10.03 6.51 10.00 o -7 7 0 3009.89 2967.25 57.30 o -6 7 0 298.64 286.65 9.62 o -5 7 0 1238.31 1117.19 19.08 o -4 7 0 155.39 147.97 6.48 o -3 7 0 682.26 693.90 12.54 o -2 7 0 2158.97 2272.67 38.73 o -1 7 0 270.48 298.75 11.85 o 0 7 0 1424.19 1561.73 33.70 o 1 7 0 156.47 170.39 9.46 o 2 7 0 45.20 45.79 5.78 o 3 7 0 1.39 -3.17 3.00 o 4 7 0 124.11 130.68 21.05 o 5 7 0 560.90 566.26 39.29 o 6 7 0 24.22 13.10 13.05 o 7 7 0 221.09 240.80 31.04 o 8 7 0 128.36 130.74 25.69 o -10 8 0 75.42 74.29 12.76 o -9 8 0 785.23 690.94 26.92 o -8 8 0 413.09 359.60 46.83 o -7 8 0 582.47 535.70 14.37 o -6 8 0 931.71 859.94 19.32 o -5 8 0 111.84 103.41 6.19 o -4 8 0 291.02 272.61 16.14 o -3 8 0 492.42 531.32 11.46 o -2 8 0 685.65 694.01 19.85 o -1 8 0 1.02 -2.47 3.56 o 0 8 0 6.20 0.82 3.50 o 1 8 0 23.30 15.01 4.57 o 2 8 0 489.29 482.35 22.11 o 3 8 0 2802.89 2864.90 67.84 o 4 8 0 24.29 4.63 10.89 o 5 8 0 447.98 393.48 34.76 o 6 8 0 78.27 53.25 19.14 o 7 8 0 15.56 17.31 16.76 o -11 9 0 369.30 314.49 22.67 o -10 9 0 349.01 328.27 23.07 o -9 9 0 285.83 241.05 21.01 o -8 9 0 924.17 843.52 41.10 o -7 9 0 84.54 67.82 8.58 o -6 9 0 875.13 874.77 30.79 o -5 9 0 11.96 0.00 3.86 o -4 9 0 1028.80 942.01 50.16 o -3 9 0 241.18 207.98 11.62 o -2 9 0 9.45 10.32 4.84 o -1 9 0 15.59 19.91 7.53 o 0 9 0 9.24 -0.59 4.87 o 1 9 0 1340.89 1383.91 33.44 o 2 9 0 376.72 396.46 18.05 o 3 9 0 743.26 720.95 25.44 o 4 9 0 616.59 649.64 45.44 o 5 9 0 33.96 37.78 17.24 o 6 9 0 806.38 767.32 54.20 o -12 10 0 153.62 109.11 17.13 o -11 10 0 63.61 73.99 14.92 o -10 10 0 265.47 236.48 25.11 o -9 10 0 27.32 -7.66 10.69 o -8 10 0 632.73 557.37 34.72 o -7 10 0 614.18 591.66 22.81 o -6 10 0 386.03 364.60 18.02 o -5 10 0 3532.44 3461.31 80.68 o -4 10 0 23.84 9.60 5.26 o -3 10 0 1618.98 1566.80 36.88 o -2 10 0 1.23 1.73 4.36 o -1 10 0 169.95 201.54 12.93 o 0 10 0 350.55 396.26 16.39 o 1 10 0 0.06 -7.35 4.13 o 2 10 0 972.84 927.89 34.04 o 3 10 0 129.56 87.47 21.62 o 4 10 0 644.35 656.80 48.59 o 5 10 0 177.44 172.66 30.70 o -11 11 0 119.48 117.53 19.42 o -10 11 0 212.13 176.98 23.47 o -9 11 0 194.89 178.95 23.70 o -8 11 0 6.38 -13.16 10.85 o -7 11 0 1579.61 1610.15 45.45 o -6 11 0 292.62 307.90 17.65 o -5 11 0 985.48 920.51 31.99 o -4 11 0 464.13 455.50 21.56 o -3 11 0 132.56 147.23 31.70 o -2 11 0 2045.10 1941.17 44.75 o -1 11 0 30.42 24.21 6.73 o 0 11 0 1681.46 1660.72 46.85 o 1 11 0 348.47 321.83 34.12 o 2 11 0 30.30 6.92 6.18 o 3 11 0 823.27 943.27 59.44 o 4 11 0 6.89 -15.01 13.30 o -11 12 0 459.39 456.21 33.98 o -10 12 0 5.86 4.03 12.61 o -9 12 0 486.87 501.11 37.41 o -8 12 0 278.52 287.90 31.03 o -7 12 0 30.21 22.12 8.43 o -6 12 0 435.85 423.22 25.45 o -5 12 0 65.72 53.19 10.54 o -4 12 0 1223.69 1167.35 41.11 o -3 12 0 549.71 534.48 20.25 o -2 12 0 1319.19 1371.35 59.37 o -1 12 0 1716.74 1724.92 97.03 o 0 12 0 3.00 -2.15 5.15 o 1 12 0 1030.97 1038.31 36.86 o 2 12 0 444.15 423.49 22.46 o 3 12 0 616.83 543.77 47.72 o -10 13 0 673.97 713.02 44.78 o -9 13 0 5.85 -15.32 12.73 o -8 13 0 1273.06 1308.94 64.82 o -7 13 0 183.82 187.62 16.99 o -6 13 0 300.02 298.18 20.53 o -5 13 0 826.51 833.29 32.55 o -4 13 0 15.15 11.30 7.52 o -3 13 0 1831.48 1723.30 45.75 o -2 13 0 257.32 216.61 18.75 o -1 13 0 334.71 324.53 20.73 o 0 13 0 705.89 631.29 35.56 o 1 13 0 5.68 -8.36 7.42 o -8 14 0 160.34 153.18 25.66 o -7 14 0 1128.53 1186.22 41.79 o -6 14 0 105.98 96.06 14.24 o -5 14 0 887.82 855.41 37.11 o -4 14 0 386.03 351.67 22.38 o -3 14 0 97.96 65.33 10.41 o -2 14 0 1124.38 1248.50 90.19 o -1 14 0 126.61 106.52 17.80 o 1 -14 1 1282.39 1264.63 57.31 o 2 -14 1 589.92 565.89 53.53 o 3 -14 1 240.64 214.01 16.71 o 4 -14 1 644.86 645.00 29.41 o 5 -14 1 147.66 116.30 15.19 o 6 -14 1 515.22 538.13 27.21 o 7 -14 1 592.34 653.83 45.48 o 8 -14 1 150.19 193.20 28.76 o -1 -13 1 257.45 187.14 20.91 o 0 -13 1 1245.79 1191.85 53.22 o 1 -13 1 29.76 33.37 9.23 o 2 -13 1 2071.80 2090.07 105.62 o 3 -13 1 455.71 457.66 24.02 o 4 -13 1 359.06 342.37 21.45 o 5 -13 1 1617.02 1534.95 47.95 o 6 -13 1 8.95 6.19 7.24 o 7 -13 1 1695.59 1687.54 50.44 o 8 -13 1 3.11 -12.87 14.85 o 9 -13 1 582.06 615.33 41.92 o -3 -12 1 28.97 -12.42 15.98 o -2 -12 1 788.54 741.45 30.18 o -1 -12 1 148.68 178.74 16.09 o 0 -12 1 1545.75 1505.92 48.05 o 1 -12 1 1198.52 1249.00 40.76 o 2 -12 1 185.57 177.59 19.72 o 3 -12 1 2654.14 2727.71 108.81 o 4 -12 1 19.20 20.06 8.21 o 5 -12 1 3215.07 3246.34 80.43 o 6 -12 1 482.14 485.78 23.22 o 7 -12 1 389.13 391.33 20.78 o 8 -12 1 1207.81 1218.22 59.01 o 9 -12 1 40.54 5.11 15.09 o 10 -12 1 1418.01 1518.20 66.23 o -4 -11 1 416.46 384.70 43.97 o -3 -11 1 1300.69 1258.84 39.32 o -2 -11 1 392.85 392.25 21.16 o -1 -11 1 3291.66 3275.11 81.82 o 0 -11 1 9.81 3.49 5.49 o 1 -11 1 2515.23 2449.23 53.39 o 2 -11 1 460.89 506.83 19.69 o 3 -11 1 954.44 1027.82 34.72 o 4 -11 1 1532.00 1529.50 44.75 o 5 -11 1 1.37 -0.41 15.62 o 6 -11 1 1493.41 1443.48 45.21 o 7 -11 1 442.57 466.64 21.50 o 8 -11 1 1105.01 1062.37 51.09 o 9 -11 1 1217.05 1101.84 52.08 o 10 -11 1 48.74 24.93 14.53 o 11 -11 1 639.33 636.73 37.32 o -5 -10 1 1252.19 1241.35 71.49 o -4 -10 1 2.46 11.69 16.44 o -3 -10 1 3550.84 3462.57 83.08 o -2 -10 1 372.05 360.06 19.16 o -1 -10 1 1350.56 1366.01 34.39 o 0 -10 1 1396.09 1494.33 36.41 o 1 -10 1 14.75 5.84 4.91 o 2 -10 1 2862.02 2787.25 57.29 o 3 -10 1 470.66 405.69 16.46 o 4 -10 1 786.90 749.64 26.84 o 5 -10 1 485.68 474.71 21.16 o 6 -10 1 227.57 196.15 15.44 o 7 -10 1 1696.61 1673.06 38.33 o 8 -10 1 198.51 201.38 76.47 o 9 -10 1 691.74 698.55 29.32 o 10 -10 1 280.03 301.76 20.77 o 11 -10 1 384.21 401.73 27.07 o -6 -9 1 225.34 215.24 33.68 o -5 -9 1 899.29 856.02 54.80 o -4 -9 1 848.97 884.26 53.82 o -3 -9 1 197.86 190.40 32.04 o -2 -9 1 1099.53 1139.82 29.28 o -1 -9 1 31.42 24.27 5.58 o 0 -9 1 2289.67 2316.55 48.62 o 1 -9 1 772.42 799.73 23.12 o 2 -9 1 616.15 614.08 19.52 o 3 -9 1 1142.76 1100.35 27.57 o 4 -9 1 65.13 46.68 5.22 o 5 -9 1 2739.59 2638.53 40.60 o 6 -9 1 1092.83 1081.65 33.33 o 7 -9 1 1362.71 1393.17 32.57 o 8 -9 1 858.29 825.30 31.04 o 9 -9 1 55.57 42.95 10.76 o 10 -9 1 273.53 269.10 18.12 o 11 -9 1 42.73 21.28 10.40 o -7 -8 1 63.33 88.69 23.46 o -6 -8 1 1423.20 1499.03 75.64 o -5 -8 1 5.02 5.01 12.88 o -4 -8 1 1243.42 1188.47 61.42 o -3 -8 1 416.58 408.30 14.90 o -2 -8 1 709.43 718.28 21.17 o -1 -8 1 955.43 1008.53 25.91 o 0 -8 1 553.90 577.58 18.24 o 1 -8 1 1625.11 1638.57 36.21 o 2 -8 1 294.69 272.00 11.93 o 3 -8 1 1075.16 1065.65 17.88 o 4 -8 1 1893.66 1795.51 29.18 o 5 -8 1 606.31 558.35 13.03 o 6 -8 1 3124.94 2957.31 49.22 o 7 -8 1 284.21 261.43 14.13 o 8 -8 1 867.94 863.94 64.20 o 9 -8 1 66.48 51.66 10.38 o 10 -8 1 1196.59 1161.80 36.69 o 11 -8 1 359.53 466.52 42.93 o 12 -8 1 34.11 6.14 20.47 o -8 -7 1 1078.99 1066.78 62.58 o -7 -7 1 466.33 511.36 40.95 o -6 -7 1 667.89 705.29 46.49 o -5 -7 1 1653.85 1529.68 70.95 o -4 -7 1 127.71 138.56 21.85 o -3 -7 1 2781.96 2819.99 60.56 o -2 -7 1 212.11 214.70 10.38 o -1 -7 1 1827.81 1952.36 40.33 o 0 -7 1 735.43 711.56 19.70 o 1 -7 1 841.45 910.24 22.81 o 2 -7 1 964.71 900.25 19.56 o 3 -7 1 0.18 -4.65 2.32 o 4 -7 1 1549.05 1458.38 24.00 o 5 -7 1 2064.26 1913.85 29.22 o 6 -7 1 1550.01 1563.05 28.48 o 7 -7 1 1058.88 1032.53 43.04 o 8 -7 1 1621.08 1510.94 33.18 o 9 -7 1 767.51 719.08 20.65 o 10 -7 1 133.15 105.50 25.30 o 11 -7 1 346.41 345.43 41.41 o 12 -7 1 19.75 25.45 22.56 o -8 -6 1 156.43 123.84 24.59 o -7 -6 1 1204.73 1242.88 63.10 o -6 -6 1 6.50 9.11 10.76 o -5 -6 1 1277.42 1338.82 61.53 o -4 -6 1 1779.36 1819.13 90.42 o -3 -6 1 42.56 33.51 4.11 o -2 -6 1 1952.13 2008.90 40.02 o -1 -6 1 8.26 15.74 3.62 o 0 -6 1 3988.11 4269.86 75.71 o 1 -6 1 1138.91 1112.45 21.85 o 2 -6 1 3747.98 3843.88 47.95 o 3 -6 1 1014.57 967.95 19.15 o 4 -6 1 3284.22 3373.93 58.20 o 5 -6 1 1505.72 1490.42 26.55 o 6 -6 1 402.79 424.57 18.02 o 7 -6 1 853.19 837.68 20.75 o 8 -6 1 217.51 212.53 26.91 o 9 -6 1 685.52 623.89 44.79 o 10 -6 1 714.58 769.93 52.00 o 11 -6 1 118.10 88.80 25.38 o 12 -6 1 114.68 89.50 26.96 o -9 -5 1 549.69 474.31 38.56 o -8 -5 1 142.54 142.83 23.25 o -7 -5 1 218.70 200.52 26.06 o -6 -5 1 1359.76 1285.61 59.13 o -5 -5 1 27.33 8.50 10.26 o -4 -5 1 1358.82 1425.67 32.18 o -3 -5 1 812.06 886.19 18.18 o -2 -5 1 1899.72 1996.59 33.83 o -1 -5 1 2749.92 2854.56 45.46 o 0 -5 1 3765.06 4173.62 56.69 o 1 -5 1 3553.21 3498.84 61.96 o 2 -5 1 1357.81 1363.64 19.31 o 3 -5 1 1492.72 1415.38 21.95 o 4 -5 1 56.48 49.55 4.13 o 5 -5 1 2293.32 2266.24 43.06 o 6 -5 1 869.58 791.62 28.82 o 7 -5 1 264.78 299.37 30.01 o 8 -5 1 1331.94 1410.12 67.78 o 9 -5 1 23.82 24.85 15.25 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