#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/16/2231651.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_2231651_Fobs loop_ _publ_author_name 'Huttenstine, Ashley L.' 'Rajaseelan, Edward' 'Oliver, Allen G.' 'Rood, Jeffrey A.' _publ_section_title ; A cationic rhodium(I) N-heterocyclic carbene complex isolated as an aqua adduct ; _journal_coeditor_code OM2457 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1274 _journal_page_last m1275 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 94.103 _cell_angle_beta 94.081 _cell_angle_gamma 97.591 _cell_length_a 11.4351 _cell_length_b 12.2267 _cell_length_c 12.6198 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.7993 _[local]_cod_data_source_file om2457Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jret20 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 167.86 _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 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74.58 o 2 1 0 14180.21 14475.38 109.65 o 3 1 0 163.12 114.88 9.80 o 4 1 0 17247.47 17042.04 140.21 o 5 1 0 1168.74 1312.06 21.20 o 6 1 0 1925.07 1884.59 29.63 o 7 1 0 666.41 707.68 19.61 o 8 1 0 2750.03 2746.74 44.18 o 9 1 0 1346.59 1342.44 37.31 o 10 1 0 368.78 402.04 31.55 o 11 1 0 104.55 74.83 31.64 o 12 1 0 423.05 382.96 46.07 o 13 1 0 469.40 375.02 48.62 o -14 2 0 130.40 85.23 32.44 o -13 2 0 4.00 19.11 20.53 o -12 2 0 142.44 112.64 20.81 o -11 2 0 727.31 749.32 44.24 o -10 2 0 1012.20 972.72 44.10 o -9 2 0 834.59 799.39 36.23 o -8 2 0 144.32 182.45 12.63 o -7 2 0 34.37 19.20 5.85 o -6 2 0 1158.89 1153.48 19.88 o -5 2 0 7799.79 7758.42 69.64 o -4 2 0 5606.85 5550.72 46.53 o -3 2 0 761.85 774.35 11.20 o -2 2 0 15.76 17.80 3.53 o -1 2 0 295.24 250.50 6.07 o 0 2 0 2416.76 2315.19 19.94 o 1 2 0 4624.41 4563.36 38.16 o 2 2 0 5627.48 5666.43 52.72 o 3 2 0 1389.26 1265.29 17.75 o 4 2 0 3726.24 3618.29 37.88 o 5 2 0 11408.37 11555.45 105.98 o 6 2 0 850.50 826.64 18.35 o 7 2 0 1757.37 1851.67 30.12 o 8 2 0 267.56 307.82 23.54 o 9 2 0 105.25 138.73 16.68 o 10 2 0 1335.61 1372.05 46.70 o 11 2 0 1250.86 1232.36 70.72 o 12 2 0 382.66 419.38 48.37 o 13 2 0 56.94 47.69 47.39 o -14 3 0 209.89 168.62 52.28 o -13 3 0 240.06 232.67 32.20 o -12 3 0 727.66 703.72 39.31 o -11 3 0 50.67 47.25 15.94 o -10 3 0 301.92 287.14 24.61 o -9 3 0 223.48 220.66 15.02 o -8 3 0 2619.41 2543.48 40.41 o -7 3 0 3481.67 3496.33 38.89 o -6 3 0 0.84 19.30 5.32 o -5 3 0 10.88 12.10 4.91 o -4 3 0 151.75 157.39 7.35 o -3 3 0 1150.46 1080.89 14.36 o -2 3 0 2510.54 2608.38 24.38 o -1 3 0 26983.91 27264.90 211.52 o 0 3 0 920.70 942.60 12.08 o 1 3 0 91.62 90.26 5.43 o 2 3 0 11372.39 11335.48 89.93 o 3 3 0 8208.65 7897.66 105.12 o 4 3 0 586.53 530.71 12.80 o 5 3 0 8.80 -2.19 6.18 o 6 3 0 711.28 746.83 21.12 o 7 3 0 663.98 676.43 23.22 o 8 3 0 1582.46 1561.38 33.94 o 9 3 0 617.09 653.37 31.00 o 10 3 0 105.40 113.19 20.78 o 11 3 0 38.44 70.17 27.30 o 12 3 0 175.96 177.63 57.78 o 13 3 0 445.36 602.89 98.75 o 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427.88 13.19 o 3 6 0 849.83 920.28 17.84 o 4 6 0 755.77 781.58 18.56 o 5 6 0 458.42 446.40 21.41 o 6 6 0 4622.88 4668.45 55.31 o 7 6 0 168.96 158.51 15.25 o 8 6 0 67.47 60.16 17.00 o 9 6 0 3.45 2.13 17.55 o 10 6 0 703.69 699.77 50.06 o 11 6 0 771.72 931.24 115.56 o 12 6 0 157.65 205.14 67.87 o -13 7 0 279.61 292.88 34.13 o -12 7 0 902.50 913.21 62.55 o -11 7 0 204.30 228.65 23.97 o -10 7 0 20.05 13.51 13.84 o -9 7 0 1.23 4.18 12.18 o -8 7 0 668.86 713.23 31.53 o -7 7 0 1242.54 1241.80 30.04 o -6 7 0 961.36 864.21 22.73 o -5 7 0 318.80 345.67 15.66 o -4 7 0 209.45 185.30 9.52 o -3 7 0 250.72 215.91 8.95 o -2 7 0 4372.46 4411.02 44.60 o -1 7 0 5431.65 5594.86 53.48 o 0 7 0 3.37 5.68 5.59 o 1 7 0 2581.92 2746.61 34.62 o 2 7 0 115.14 142.80 9.13 o 3 7 0 2712.27 2759.36 34.83 o 4 7 0 4525.93 4667.83 51.04 o 5 7 0 859.28 864.49 23.67 o 6 7 0 47.19 17.60 10.13 o 7 7 0 250.76 290.75 21.09 o 8 7 0 376.48 350.49 44.20 o 9 7 0 1561.86 1634.61 64.56 o 10 7 0 923.72 843.62 55.44 o 11 7 0 0.05 34.85 47.39 o -13 8 0 50.45 48.77 21.44 o -12 8 0 265.56 216.92 30.35 o -11 8 0 152.00 141.76 26.05 o -10 8 0 546.36 606.21 36.54 o -9 8 0 1137.78 1106.72 47.22 o -8 8 0 435.07 456.55 38.26 o -7 8 0 105.92 85.75 12.70 o -6 8 0 415.22 422.86 19.79 o -5 8 0 1022.46 943.20 22.46 o -4 8 0 2798.12 2771.93 37.81 o -3 8 0 1944.13 1903.08 27.73 o -2 8 0 79.16 81.51 8.50 o -1 8 0 2338.95 2298.19 31.87 o 0 8 0 241.82 236.71 11.71 o 1 8 0 2590.59 2533.23 34.41 o 2 8 0 3396.92 3372.24 42.48 o 3 8 0 1011.36 1056.12 23.56 o 4 8 0 298.48 332.14 17.64 o 5 8 0 637.43 636.23 26.35 o 6 8 0 498.65 509.14 26.03 o 7 8 0 1210.11 1174.71 47.83 o 8 8 0 214.87 213.75 26.04 o 9 8 0 191.62 237.79 34.39 o 10 8 0 392.10 351.59 49.82 o -12 9 0 471.09 471.25 40.74 o -11 9 0 315.61 276.33 32.11 o -10 9 0 98.74 114.99 19.36 o -9 9 0 423.51 383.37 37.46 o -8 9 0 587.64 565.69 33.98 o -7 9 0 524.34 488.46 29.48 o -6 9 0 812.87 784.09 26.18 o -5 9 0 98.98 96.46 12.15 o -4 9 0 788.81 796.81 23.97 o -3 9 0 16.13 8.31 7.07 o -2 9 0 3943.78 3800.44 67.47 o -1 9 0 1517.98 1484.72 33.47 o 0 9 0 88.91 75.37 11.49 o 1 9 0 102.19 132.79 13.95 o 2 9 0 501.61 533.73 24.65 o 3 9 0 3015.93 3210.48 52.70 o 4 9 0 412.58 444.33 22.24 o 5 9 0 96.20 126.99 16.75 o 6 9 0 8.90 0.73 13.35 o 7 9 0 228.55 244.70 27.07 o 8 9 0 1441.84 1447.53 54.43 o 9 9 0 757.81 797.07 55.06 o 10 9 0 333.81 275.50 68.79 o -11 10 0 179.65 212.62 30.51 o -10 10 0 263.78 246.51 31.03 o -9 10 0 93.51 115.47 18.85 o -8 10 0 23.64 19.97 13.85 o -7 10 0 79.98 71.39 15.53 o -6 10 0 1.53 -6.48 10.56 o -5 10 0 1619.14 1608.71 41.74 o -4 10 0 796.52 776.30 26.57 o -3 10 0 229.85 260.19 17.22 o -2 10 0 246.25 243.41 18.94 o -1 10 0 1381.42 1322.93 33.32 o 0 10 0 845.76 891.20 39.06 o 1 10 0 206.33 253.07 18.54 o 2 10 0 2129.62 2095.43 50.65 o 3 10 0 4.95 11.56 12.73 o 4 10 0 1347.46 1384.14 45.69 o 5 10 0 12.40 2.89 13.56 o 6 10 0 904.02 940.88 48.05 o 7 10 0 1557.19 1646.59 61.25 o 8 10 0 52.91 73.90 22.95 o 9 10 0 3.02 20.21 29.19 o -11 11 0 299.27 337.01 34.83 o -10 11 0 2.44 -15.68 15.68 o -9 11 0 50.51 57.72 21.26 o -8 11 0 430.57 445.43 30.32 o -7 11 0 1045.55 1048.10 38.10 o -6 11 0 972.87 984.26 36.44 o -5 11 0 202.04 211.92 19.80 o -4 11 0 223.12 233.36 20.45 o -3 11 0 215.97 231.25 23.81 o -2 11 0 481.87 482.69 35.69 o -1 11 0 1620.61 1555.22 85.39 o 0 11 0 335.98 317.73 31.10 o 1 11 0 382.88 406.85 35.15 o 2 11 0 22.03 25.19 18.31 o 3 11 0 1352.29 1230.99 53.27 o 4 11 0 697.74 723.27 46.79 o 5 11 0 276.22 270.16 42.95 o 6 11 0 226.12 263.80 40.83 o 7 11 0 159.46 165.59 37.26 o 8 11 0 507.52 436.61 62.22 o -10 12 0 163.56 164.90 30.36 o -9 12 0 644.45 604.79 47.58 o -8 12 0 191.50 177.94 41.15 o -7 12 0 14.06 18.38 16.08 o -6 12 0 173.57 168.65 19.88 o -5 12 0 167.48 205.01 20.60 o -4 12 0 299.08 290.46 27.64 o -3 12 0 1940.76 1943.57 57.04 o -2 12 0 26.83 11.37 22.69 o -1 12 0 164.07 165.24 26.31 o 0 12 0 847.94 848.25 50.43 o 1 12 0 607.91 661.63 45.60 o 2 12 0 682.07 705.16 47.61 o 3 12 0 294.42 418.34 47.30 o 4 12 0 31.96 25.89 25.92 o 5 12 0 167.87 173.78 40.05 o 6 12 0 408.67 423.48 51.76 o 7 12 0 333.81 351.68 50.26 o -9 13 0 0.09 -10.14 14.31 o -8 13 0 441.96 451.66 54.29 o -7 13 0 54.16 36.38 19.11 o -6 13 0 715.90 808.56 45.36 o -5 13 0 596.35 598.04 38.36 o -4 13 0 33.74 0.08 16.27 o -3 13 0 448.60 448.99 53.35 o -2 13 0 1035.65 1035.22 53.57 o -1 13 0 338.15 409.85 42.85 o 0 13 0 594.62 634.79 46.01 o 1 13 0 194.37 199.34 29.50 o 2 13 0 64.34 69.82 29.28 o 3 13 0 497.43 531.23 54.36 o 4 13 0 349.01 320.57 45.31 o 5 13 0 453.67 413.52 51.93 o -7 14 0 30.73 30.17 17.81 o -6 14 0 0.20 23.45 24.05 o -5 14 0 259.42 262.53 28.46 o -4 14 0 819.68 820.27 45.91 o -3 14 0 267.33 273.06 29.13 o -2 14 0 132.69 129.52 23.88 o -1 14 0 15.95 20.07 21.27 o 0 14 0 141.06 134.12 34.20 o 1 14 0 300.05 229.73 40.00 o 2 14 0 844.10 979.24 110.06 o 3 14 0 69.49 70.12 36.08 o -4 15 0 60.80 46.06 23.43 o -3 15 0 197.41 102.42 39.13 o -2 15 0 70.93 138.49 44.33 o 0 -15 1 83.72 122.73 58.70 o 1 -15 1 23.14 1.22 19.78 o 2 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