#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:52:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181199 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/78/2227838.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227838_Fobs loop_ _publ_author_name 'Brancatelli, Giovanna' 'Drommi, Dario' 'Bruno, Giuseppe' 'Faraone, Felice' _publ_section_title ; Chlorido({\h}^4^-cycloocta-1,5-diene)(N,N'-diethylthiourea-\kS)rhodium(I) ; _journal_coeditor_code NG5033 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1368 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 101.727 _cell_angle_beta 102.058 _cell_angle_gamma 94.765 _cell_length_a 7.2950 _cell_length_b 8.7050 _cell_length_c 12.6020 _exptl_crystal_F_000 388.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file ng5033Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 134.55 _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 3 0 0 389.54 425.01 2.84 o 4 0 0 2536.64 2416.72 36.11 o 5 0 0 629.39 619.01 8.98 o 6 0 0 63.80 65.24 6.14 o 7 0 0 1009.23 1004.73 10.38 o 8 0 0 27.71 28.22 2.37 o -8 1 0 1810.72 1787.43 26.05 o -7 1 0 313.74 338.75 13.69 o -6 1 0 2942.52 2895.75 23.10 o -5 1 0 623.81 540.50 4.50 o -4 1 0 694.01 720.22 4.83 o -3 1 0 570.30 557.12 3.03 o -2 1 0 80.20 72.56 0.98 o -1 1 0 11417.95 10910.16 82.84 o 1 1 0 5238.90 5350.41 43.95 o 2 1 0 17548.78 17170.68 122.53 o 3 1 0 1866.43 1849.81 16.19 o 4 1 0 1700.25 1712.42 22.12 o 5 1 0 1479.18 1460.99 15.75 o 6 1 0 1841.82 1798.51 19.32 o 7 1 0 206.09 206.24 4.92 o 8 1 0 392.43 402.18 7.36 o -8 2 0 1841.17 1867.20 25.62 o -7 2 0 556.68 544.35 7.90 o -6 2 0 1841.25 1861.77 15.22 o -5 2 0 613.33 622.64 4.61 o -4 2 0 8574.34 8504.47 66.11 o -3 2 0 16.78 17.24 0.73 o -2 2 0 4.24 19.55 0.66 o -1 2 0 3.60 4.51 0.48 o 0 2 0 5700.81 5823.68 130.95 o 1 2 0 9241.85 9022.78 76.71 o 2 2 0 170.61 164.07 1.50 o 3 2 0 4870.36 4981.00 59.79 o 4 2 0 24.90 26.06 1.41 o 5 2 0 3501.14 3407.47 44.99 o 6 2 0 111.30 109.47 5.15 o 7 2 0 169.97 189.24 5.52 o 8 2 0 23.62 19.00 3.56 o -8 3 0 2.37 6.43 2.02 o -7 3 0 1076.79 1115.70 10.91 o -6 3 0 389.57 395.99 4.95 o -5 3 0 5270.17 5370.13 28.60 o -4 3 0 1971.03 1984.70 11.93 o -3 3 0 4036.89 3960.01 17.59 o -2 3 0 3977.01 4005.61 17.76 o -1 3 0 684.68 607.15 3.74 o 0 3 0 441.35 413.93 2.79 o 1 3 0 1181.29 1158.37 6.43 o 2 3 0 6741.40 6772.53 45.33 o 3 3 0 3151.10 3305.95 17.34 o 4 3 0 1306.19 1314.46 8.89 o 5 3 0 1500.44 1513.33 10.86 o 6 3 0 1158.23 1182.23 15.49 o 7 3 0 1295.54 1274.54 30.83 o -8 4 0 1028.34 1020.26 17.46 o -7 4 0 13.22 13.33 1.87 o -6 4 0 451.41 479.94 5.71 o -5 4 0 506.78 520.08 5.10 o -4 4 0 2076.89 2114.03 12.73 o -3 4 0 8499.64 8568.11 93.26 o -2 4 0 1036.73 1130.71 7.72 o -1 4 0 2957.77 2845.98 19.68 o 0 4 0 296.15 296.91 2.72 o 1 4 0 6255.11 6291.27 38.81 o 2 4 0 62.10 81.31 1.95 o 3 4 0 844.14 780.60 6.50 o 4 4 0 1563.14 1547.23 10.83 o 5 4 0 357.73 331.27 5.58 o 6 4 0 917.31 907.90 14.25 o 7 4 0 94.49 83.09 7.96 o -7 5 0 2423.34 2383.43 20.33 o -6 5 0 518.51 536.49 6.62 o -5 5 0 925.59 916.03 8.44 o -4 5 0 1856.19 1888.24 13.42 o -3 5 0 49.70 63.56 2.09 o -2 5 0 3832.70 3839.20 27.85 o -1 5 0 766.47 720.82 7.28 o 0 5 0 1233.25 1209.94 9.08 o 1 5 0 4.63 9.72 3.07 o 2 5 0 4220.95 4270.66 25.11 o 3 5 0 2764.85 2799.97 19.75 o 4 5 0 648.15 658.18 7.32 o 5 5 0 104.07 114.21 4.04 o 6 5 0 18.63 -4.67 5.59 o -7 6 0 1730.84 1735.47 16.75 o -6 6 0 1.03 1.28 2.32 o -5 6 0 732.55 712.88 12.30 o -4 6 0 572.78 549.51 7.21 o -3 6 0 2073.11 2099.96 16.75 o -2 6 0 334.65 307.18 4.92 o -1 6 0 159.00 146.56 3.82 o 0 6 0 2499.94 2520.81 17.57 o 1 6 0 644.27 618.79 7.78 o 2 6 0 2255.25 2246.69 17.30 o 3 6 0 68.72 68.40 3.39 o 4 6 0 1831.21 1856.80 18.01 o 5 6 0 134.18 153.69 13.71 o 6 6 0 1034.83 1055.67 31.97 o -6 7 0 1466.13 1483.86 19.50 o -5 7 0 182.64 172.64 4.50 o -4 7 0 1826.36 1853.21 18.03 o -3 7 0 38.22 35.00 3.44 o -2 7 0 2846.25 2844.65 21.39 o -1 7 0 1958.02 1976.15 29.18 o 0 7 0 21.24 26.94 3.67 o 1 7 0 15.52 11.83 2.10 o 2 7 0 122.95 110.53 3.85 o 3 7 0 1011.59 1026.22 14.61 o 4 7 0 459.70 479.88 11.32 o 5 7 0 690.13 716.42 17.86 o -6 8 0 695.44 698.36 11.61 o -5 8 0 254.40 244.47 5.73 o -4 8 0 979.69 971.76 11.21 o -3 8 0 1228.28 1245.48 15.87 o -2 8 0 3167.25 3009.47 27.27 o -1 8 0 298.82 394.23 7.97 o 0 8 0 1463.55 1485.56 13.10 o 1 8 0 79.72 79.43 3.96 o 2 8 0 393.87 400.86 8.22 o 3 8 0 3.67 2.19 1.80 o 4 8 0 604.21 589.88 13.30 o -4 9 0 37.03 22.45 6.16 o -3 9 0 641.55 648.44 9.87 o -1 9 0 3294.40 3263.92 45.12 o 0 9 0 269.44 270.37 6.16 o 1 9 0 1022.25 1038.79 14.64 o 2 9 0 15.68 17.36 3.20 o -2 10 0 151.02 176.43 6.15 o -1 10 0 386.78 420.29 9.37 o 0 10 0 862.38 832.68 13.58 o 0 -10 1 644.31 616.40 10.05 o 1 -10 1 1148.96 1151.99 16.09 o 2 -10 1 141.36 252.00 8.14 o -3 -9 1 1.69 0.72 4.63 o -2 -9 1 1429.84 1416.65 17.95 o -1 -9 1 60.67 66.66 3.18 o 0 -9 1 1808.96 1814.15 18.96 o 1 -9 1 1.90 136.94 11.60 o 2 -9 1 2092.92 2024.85 19.11 o 3 -9 1 308.74 295.26 7.89 o 4 -9 1 57.46 50.05 3.03 o -4 -8 1 793.20 763.86 20.77 o -3 -8 1 1485.13 1472.65 22.70 o -2 -8 1 78.41 78.77 4.19 o -1 -8 1 700.61 699.09 9.28 o 0 -8 1 444.32 451.48 6.30 o 1 -8 1 1636.35 1613.89 13.37 o 2 -8 1 1852.81 1891.17 35.92 o 3 -8 1 680.23 690.39 17.24 o 4 -8 1 521.46 549.64 8.24 o 5 -8 1 880.96 853.63 11.08 o 6 -8 1 500.86 494.61 9.74 o -5 -7 1 104.34 167.17 7.92 o -4 -7 1 1515.46 1508.52 22.23 o -3 -7 1 82.68 79.78 4.66 o -2 -7 1 1305.11 1278.35 12.67 o -1 -7 1 1193.33 1163.43 10.38 o 0 -7 1 47.89 43.04 2.23 o 1 -7 1 1244.49 1220.47 10.18 o 2 -7 1 732.04 708.00 9.39 o 3 -7 1 2862.70 2898.50 33.64 o 4 -7 1 52.11 49.14 3.91 o 5 -7 1 2292.83 2265.00 19.09 o 6 -7 1 240.00 208.95 5.21 o -6 -6 1 304.15 323.36 8.39 o -5 -6 1 1146.15 1176.66 26.02 o -4 -6 1 203.54 202.64 6.85 o -3 -6 1 3156.10 3107.21 22.18 o -2 -6 1 722.62 750.72 8.35 o -1 -6 1 254.55 268.82 6.82 o 0 -6 1 57.33 52.73 5.19 o 1 -6 1 505.80 513.08 6.60 o 2 -6 1 456.47 428.82 5.94 o 3 -6 1 1689.36 1663.92 12.65 o 4 -6 1 1588.31 1605.69 12.62 o 5 -6 1 1205.21 1242.04 10.93 o 6 -6 1 533.32 541.91 8.01 o 7 -6 1 741.55 731.47 9.87 o -6 -5 1 692.66 736.23 12.19 o -5 -5 1 2086.62 2082.04 16.67 o -4 -5 1 103.39 110.82 3.23 o -3 -5 1 2726.81 2768.34 17.96 o -2 -5 1 1408.78 1441.62 10.65 o -1 -5 1 5958.94 5768.24 30.90 o 0 -5 1 119.40 122.53 2.38 o 1 -5 1 3363.48 3437.66 25.40 o 2 -5 1 49.42 50.55 2.54 o 3 -5 1 2409.47 2370.87 18.91 o 4 -5 1 1739.12 1691.54 12.52 o 5 -5 1 37.17 37.32 2.08 o 6 -5 1 374.98 378.17 5.53 o 7 -5 1 404.58 404.39 6.77 o -7 -4 1 1938.47 1956.89 39.86 o -6 -4 1 722.62 739.36 11.93 o -5 -4 1 4.03 8.42 1.88 o -4 -4 1 1921.64 1969.53 14.30 o -3 -4 1 33.97 43.96 1.48 o -2 -4 1 4022.55 3997.56 19.81 o -1 -4 1 1413.47 1527.27 8.87 o 0 -4 1 6825.38 6771.02 56.49 o 1 -4 1 1339.94 1372.53 7.25 o 2 -4 1 3399.14 3406.70 16.96 o 3 -4 1 1712.64 1728.88 10.82 o 4 -4 1 682.46 690.33 5.98 o 5 -4 1 1541.86 1604.01 10.75 o 6 -4 1 18.71 20.77 2.01 o 7 -4 1 801.46 816.68 10.56 o 8 -4 1 120.59 120.96 4.66 o -7 -3 1 568.35 555.81 14.93 o -6 -3 1 1115.68 1112.25 14.86 o -5 -3 1 3157.69 3057.92 22.01 o -4 -3 1 3.45 5.57 0.79 o -3 -3 1 211.99 187.50 3.43 o -2 -3 1 11.32 19.63 0.81 o -1 -3 1 2735.50 2747.63 15.47 o 0 -3 1 6325.04 6260.46 111.74 o 1 -3 1 1408.82 1430.53 6.82 o 2 -3 1 2050.19 1931.90 8.40 o 3 -3 1 2030.00 1984.73 10.16 o 4 -3 1 5713.42 5715.58 30.70 o 5 -3 1 28.23 34.49 1.39 o 6 -3 1 690.65 742.62 6.64 o 7 -3 1 20.58 25.48 1.79 o 8 -3 1 215.48 215.72 5.94 o -8 -2 1 1258.68 1243.63 16.71 o -7 -2 1 4.87 13.39 4.05 o -6 -2 1 3501.19 3498.92 49.37 o -5 -2 1 300.68 292.87 6.28 o -4 -2 1 2424.39 2392.25 16.12 o -3 -2 1 511.63 505.52 3.54 o -2 -2 1 6271.57 6265.76 56.44 o -1 -2 1 1891.68 1908.41 8.61 o 0 -2 1 838.56 816.15 4.94 o 1 -2 1 1177.00 1159.24 5.86 o 2 -2 1 399.04 379.96 2.52 o 3 -2 1 2488.45 2348.31 10.56 o 4 -2 1 196.65 199.72 2.51 o 5 -2 1 5173.51 5215.67 48.72 o 6 -2 1 862.99 872.08 7.23 o 7 -2 1 201.48 217.30 4.38 o 8 -2 1 265.09 273.35 9.32 o -8 -1 1 88.74 96.67 3.18 o -7 -1 1 42.59 46.62 2.67 o -6 -1 1 68.78 75.95 3.88 o -5 -1 1 1430.33 1379.28 13.38 o -4 -1 1 6740.65 6857.55 102.96 o -3 -1 1 1069.39 1072.15 8.15 o -2 -1 1 5060.45 4901.94 42.33 o -1 -1 1 404.98 328.20 1.82 o 1 -1 1 2347.94 2385.63 20.01 o 2 -1 1 278.53 280.10 2.37 o 3 -1 1 11.43 25.89 1.04 o 4 -1 1 2392.91 2393.70 11.15 o 5 -1 1 4008.24 3961.43 25.58 o 6 -1 1 115.91 123.76 5.41 o 7 -1 1 2584.81 2610.51 22.66 o 8 -1 1 49.02 47.94 3.17 o -8 0 1 633.61 666.38 8.36 o -7 0 1 57.81 69.10 6.14 o -6 0 1 1398.02 1429.21 13.43 o -5 0 1 1690.98 1652.16 16.77 o -4 0 1 212.72 171.18 3.91 o -2 0 1 1122.74 1180.91 6.58 o 1 0 1 9741.78 10037.22 107.45 o 2 0 1 74.43 85.30 3.92 o 3 0 1 705.81 636.77 3.96 o 4 0 1 706.32 758.80 5.53 o 5 0 1 647.55 717.79 7.78 o 6 0 1 2284.39 2240.89 23.18 o 7 0 1 1155.18 1155.57 13.06 o 8 0 1 574.19 577.92 10.16 o -8 1 1 1747.36 1737.22 19.73 o -7 1 1 1052.24 1059.09 11.50 o -6 1 1 274.22 291.27 12.49 o -5 1 1 808.61 771.16 8.19 o -4 1 1 3182.31 3128.15 19.02 o -3 1 1 881.68 840.27 4.36 o -2 1 1 1.65 2.53 0.47 o -1 1 1 3765.23 3886.29 134.67 o 1 1 1 12355.10 12608.30 163.27 o 2 1 1 2020.97 1924.91 9.88 o 3 1 1 4354.24 4415.88 49.85 o 4 1 1 2374.48 2407.96 18.92 o 5 1 1 1295.57 1214.06 42.75 o 6 1 1 232.52 217.49 6.24 o 7 1 1 548.52 570.67 8.58 o 8 1 1 263.46 263.41 7.50 o -8 2 1 0.31 2.75 2.22 o -7 2 1 2010.51 2085.66 20.48 o -6 2 1 55.16 51.14 2.30 o -5 2 1 2010.06 1943.93 11.78 o -4 2 1 123.39 139.24 1.62 o -3 2 1 3014.35 2991.78 12.05 o -2 2 1 33.66 13.83 0.61 o -1 2 1 90.50 89.76 1.06 o 0 2 1 731.50 735.50 4.01 o 1 2 1 241.07 282.28 2.20 o 2 2 1 6948.60 6757.33 116.30 o 3 2 1 1832.30 1934.84 10.48 o 4 2 1 1438.01 1384.92 14.22 o 5 2 1 283.73 260.36 3.38 o 6 2 1 3368.55 3222.35 56.19 o 7 2 1 533.60 533.52 12.75 o -8 3 1 1706.69 1731.36 23.94 o -7 3 1 468.45 484.58 6.21 o -6 3 1 438.27 446.58 4.94 o -5 3 1 782.50 804.86 6.12 o -4 3 1 6092.37 6149.59 38.37 o -3 3 1 703.53 657.25 4.43 o -2 3 1 1424.85 1414.92 7.10 o -1 3 1 129.61 106.22 2.24 o 0 3 1 405.66 421.88 2.90 o 1 3 1 3327.15 3348.83 14.99 o 2 3 1 725.89 698.08 4.94 o 3 3 1 488.19 480.49 4.81 o 4 3 1 1193.99 1169.00 8.42 o 5 3 1 1258.14 1220.95 11.92 o 6 3 1 861.15 830.07 10.93 o 7 3 1 1083.19 1074.66 28.98 o -8 4 1 156.54 156.63 7.16 o -7 4 1 133.91 137.46 3.50 o -6 4 1 1977.85 2009.84 14.41 o -5 4 1 34.90 37.33 2.52 o -4 4 1 1467.42 1537.74 9.22 o -3 4 1 930.81 956.94 7.00 o -2 4 1 11131.83 11232.88 111.33 o -1 4 1 422.55 476.34 3.36 o 0 4 1 4886.68 4919.61 26.24 o 1 4 1 494.16 469.02 4.27 o 2 4 1 2403.72 2379.71 14.86 o 3 4 1 2343.23 2421.73 16.60 o 4 4 1 0.70 2.54 1.35 o 5 4 1 885.64 893.55 10.01 o 6 4 1 295.79 321.55 14.12 o 7 4 1 2149.96 2168.57 45.23 o -7 5 1 226.13 233.03 4.88 o -6 5 1 58.67 63.28 2.35 o -5 5 1 1.21 2.14 1.42 o -4 5 1 154.31 158.86 2.64 o -3 5 1 3238.22 3279.20 22.05 o -2 5 1 192.52 200.92 4.64 o -1 5 1 1766.86 1669.84 12.68 o 0 5 1 1725.97 1724.33 13.85 o 1 5 1 3228.97 3273.22 22.19 o 2 5 1 865.07 814.99 8.21 o 3 5 1 1211.79 1151.46 9.30 o 4 5 1 1665.50 1645.81 15.27 o 5 5 1 18.40 34.26 5.75 o 6 5 1 322.15 330.85 7.15 o -7 6 1 642.26 647.37 8.97 o -6 6 1 1858.97 1936.07 17.52 o -5 6 1 13.10 19.62 4.89 o -4 6 1 1083.31 1117.68 10.88 o -3 6 1 49.31 46.69 3.95 o -2 6 1 1853.34 1859.62 14.93 o -1 6 1 1615.15 1586.65 11.67 o 0 6 1 334.81 335.24 5.22 o 1 6 1 382.47 366.59 6.94 o 2 6 1 1813.63 1815.12 16.84 o 3 6 1 4143.18 4201.06 31.54 o 4 6 1 27.79 21.57 2.96 o 5 6 1 657.51 663.41 13.77 o -6 7 1 318.04 320.92 9.06 o -5 7 1 903.93 974.39 11.10 o -4 7 1 419.71 419.08 6.57 o -3 7 1 1228.92 1261.11 12.20 o -2 7 1 119.78 141.65 4.76 o -1 7 1 193.10 235.96 9.56 o 0 7 1 1711.21 1717.71 14.99 o 1 7 1 10.55 14.56 2.26 o 2 7 1 1812.90 1807.59 19.19 o 3 7 1 545.41 531.57 8.98 o 4 7 1 2297.13 2278.23 29.90 o 5 7 1 1438.77 1459.16 22.49 o -5 8 1 2101.92 2121.57 19.72 o -4 8 1 88.24 99.28 3.79 o -3 8 1 677.84 734.52 9.66 o -2 8 1 875.85 1185.95 45.07 o -1 8 1 3891.42 3849.35 62.79 o 0 8 1 29.21 23.37 2.61 o 1 8 1 382.71 362.97 7.67 o 2 8 1 77.28 80.88 4.00 o 3 8 1 498.98 514.18 12.25 o -4 9 1 1520.10 1582.66 16.60 o -3 9 1 11.49 48.37 15.68 o -2 9 1 1751.09 1704.24 20.02 o -1 9 1 71.45 148.26 9.62 o 0 9 1 2420.29 2403.25 25.29 o 1 9 1 846.28 815.22 12.67 o 2 9 1 875.17 856.04 13.20 o -1 -10 2 5.55 -1.80 3.40 o 0 -10 2 331.59 317.86 8.14 o 1 -10 2 92.84 123.13 4.42 o 2 -10 2 886.27 892.48 11.87 o -3 -9 2 2780.86 2810.32 58.95 o -2 -9 2 191.26 188.05 5.49 o -1 -9 2 2189.46 2161.98 20.24 o 0 -9 2 2.21 7.27 6.65 o 1 -9 2 1703.69 1641.30 16.56 o 2 -9 2 255.99 302.18 16.96 o 3 -9 2 385.17 358.76 7.45 o 4 -9 2 725.17 700.58 11.15 o -4 -8 2 239.92 251.62 8.60 o -3 -8 2 7.55 3.05 3.21 o -2 -8 2 1757.79 1754.81 17.11 o -1 -8 2 1010.23 1004.42 10.52 o 0 -8 2 359.46 356.68 5.59 o 1 -8 2 1696.90 1708.36 13.89 o 2 -8 2 2367.76 2277.56 26.26 o 3 -8 2 2965.93 2852.27 22.34 o 4 -8 2 8.86 3.13 2.39 o 5 -8 2 529.55 504.70 7.38 o -5 -7 2 977.08 1011.19 43.12 o -4 -7 2 259.35 258.19 6.87 o -3 -7 2 2012.01 2069.66 17.99 o -2 -7 2 12.37 13.36 2.71 o -1 -7 2 1143.23 1148.01 12.71 o 0 -7 2 2092.68 2113.85 15.21 o 1 -7 2 232.49 250.02 6.37 o 2 -7 2 2901.21 2847.73 24.11 o 3 -7 2 162.86 151.52 4.74 o 4 -7 2 2017.06 2020.47 15.48 o 5 -7 2 88.43 83.47 3.05 o 6 -7 2 955.41 960.32 11.74 o -6 -6 2 1665.08 1728.20 36.49 o -5 -6 2 956.38 989.12 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