#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/44/2224478.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_2224478_Fobs loop_ _publ_author_name 'Venter, Johan A.' 'Purcell, W.' 'Visser, H. G.' _publ_section_title ; Di-\m-iodido-bis[acetyl(4-methyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane)(N-nitroso-N-oxidoaniline-\k^2^O,O')rhodium(III)] ; _journal_coeditor_code WM2267 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1528 _journal_page_last m1529 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.751 _cell_angle_gamma 90.000 _cell_length_a 10.0549 _cell_length_b 16.9436 _cell_length_c 11.1489 _exptl_crystal_F_000 1080.00 _reflns_d_resolution_high 0.7499 _[local]_cod_data_source_file wm2267Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fosoxa_m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 366.60 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 40206.36 35769.01 299.45 o 2 0 0 19344.94 18281.97 447.37 o 3 0 0 49.40 38.74 18.58 o 4 0 0 1019.27 1000.11 56.00 o 5 0 0 1027.92 949.33 80.68 o 6 0 0 1166.39 1016.76 92.32 o 7 0 0 7010.18 7163.69 151.98 o 8 0 0 10094.92 9912.16 189.66 o 9 0 0 1528.67 1226.68 98.03 o 10 0 0 99.57 200.58 70.44 o 11 0 0 88.76 108.27 76.91 o 12 0 0 10.84 5.69 90.02 o 1 1 0 12409.77 11781.84 397.51 o 2 1 0 26068.28 24110.76 281.19 o 3 1 0 13.15 16.36 14.69 o 4 1 0 1890.43 1813.00 75.92 o 5 1 0 1238.09 1093.62 54.08 o 6 1 0 286.95 296.64 62.62 o 7 1 0 1537.16 1781.80 94.93 o 8 1 0 624.94 623.16 48.70 o 9 1 0 22.72 70.01 39.70 o 10 1 0 41.19 -5.27 44.43 o 11 1 0 58.84 60.87 52.69 o 12 1 0 7.88 -0.90 63.54 o 0 2 0 43574.36 46515.65 1655.20 o 1 2 0 12544.83 13044.81 214.90 o 2 2 0 1540.36 1422.63 42.93 o 3 2 0 222.58 313.96 22.82 o 4 2 0 643.68 570.90 37.26 o 5 2 0 113.82 32.11 28.67 o 6 2 0 7574.84 6564.21 230.48 o 7 2 0 18974.61 18345.31 620.71 o 8 2 0 7075.65 7034.63 173.35 o 9 2 0 123.62 83.27 40.75 o 10 2 0 164.71 271.40 49.86 o 11 2 0 63.56 33.54 58.00 o 12 2 0 121.32 383.15 79.84 o 1 3 0 9677.62 10281.89 353.59 o 2 3 0 90.31 89.80 9.91 o 3 3 0 457.25 539.70 22.23 o 4 3 0 10792.62 10624.81 244.01 o 5 3 0 0.10 1.52 20.04 o 6 3 0 5094.14 5234.22 84.93 o 7 3 0 73.38 74.35 31.34 o 8 3 0 958.76 1143.80 55.50 o 9 3 0 705.75 804.87 58.73 o 10 3 0 57.45 71.15 45.28 o 11 3 0 214.70 394.10 61.95 o 12 3 0 3.83 15.38 73.38 o 0 4 0 93867.42 99772.87 3586.77 o 1 4 0 31712.03 31913.65 495.31 o 2 4 0 3144.58 2996.09 81.16 o 3 4 0 1520.75 1384.53 37.50 o 4 4 0 1894.93 1785.75 76.16 o 5 4 0 1090.52 927.17 44.44 o 6 4 0 4432.77 3822.51 175.55 o 7 4 0 8627.49 8033.89 114.83 o 8 4 0 4468.62 4288.72 84.33 o 9 4 0 498.12 466.32 44.76 o 10 4 0 42.23 31.71 46.20 o 11 4 0 24.78 16.15 61.64 o 12 4 0 9.95 29.40 75.79 o 1 5 0 12800.02 14926.19 316.20 o 2 5 0 419.84 436.19 21.42 o 3 5 0 2391.94 2581.84 46.32 o 4 5 0 3289.94 3756.89 60.84 o 5 5 0 166.65 226.86 26.37 o 6 5 0 5235.33 5701.83 194.92 o 7 5 0 217.48 333.03 38.58 o 8 5 0 1100.49 1421.71 59.05 o 9 5 0 1364.18 1720.43 109.26 o 10 5 0 380.11 469.53 56.19 o 11 5 0 854.97 1209.26 91.33 o 12 5 0 1.27 18.32 76.14 o 0 6 0 19752.79 21225.04 343.61 o 1 6 0 31212.17 31137.78 539.03 o 2 6 0 11652.47 11492.87 244.80 o 3 6 0 158.35 102.61 14.54 o 4 6 0 1441.18 1555.04 38.49 o 5 6 0 2215.82 1912.62 53.84 o 6 6 0 627.92 419.13 36.48 o 7 6 0 3660.89 3181.28 125.61 o 8 6 0 3910.08 3630.91 86.57 o 9 6 0 1539.57 1552.12 66.67 o 10 6 0 753.86 710.04 62.56 o 11 6 0 6.23 51.68 66.99 o 1 7 0 22798.84 25728.65 403.65 o 2 7 0 10561.73 10796.50 283.81 o 3 7 0 5068.15 5315.08 122.91 o 4 7 0 9066.67 9522.80 295.95 o 5 7 0 69.61 76.11 20.58 o 6 7 0 3311.27 3638.81 76.97 o 7 7 0 1188.62 1288.58 62.24 o 8 7 0 43.60 118.39 34.92 o 9 7 0 417.93 574.27 56.07 o 10 7 0 5.29 -3.20 49.33 o 11 7 0 161.30 212.94 72.31 o 0 8 0 6351.08 9007.98 168.19 o 1 8 0 4779.41 3774.92 137.55 o 2 8 0 33829.71 32932.98 941.09 o 3 8 0 8544.45 8590.64 209.04 o 4 8 0 1424.98 1522.88 42.18 o 5 8 0 8124.62 7506.47 125.61 o 6 8 0 5519.86 4668.19 98.89 o 7 8 0 2940.93 2189.65 103.87 o 8 8 0 1022.84 930.75 59.21 o 9 8 0 616.60 708.64 66.57 o 10 8 0 764.32 864.31 68.94 o 11 8 0 29.50 -21.90 59.63 o 1 9 0 160.24 219.43 20.10 o 2 9 0 202.84 253.17 18.90 o 3 9 0 6185.66 6519.35 169.06 o 4 9 0 1025.14 1202.89 42.09 o 5 9 0 647.18 655.82 39.38 o 6 9 0 953.00 1121.70 64.98 o 7 9 0 9.08 -26.38 49.67 o 8 9 0 798.81 953.27 60.13 o 9 9 0 121.42 186.09 49.21 o 10 9 0 29.39 67.64 54.21 o 11 9 0 57.77 37.73 63.10 o 0 10 0 3390.00 2783.76 114.00 o 1 10 0 13022.98 12440.90 211.59 o 2 10 0 21071.11 20728.18 652.03 o 3 10 0 8593.55 9067.81 360.26 o 4 10 0 824.22 1010.58 48.67 o 5 10 0 7857.38 8505.40 378.22 o 6 10 0 2641.51 2417.33 114.56 o 7 10 0 186.03 37.91 43.16 o 8 10 0 262.45 109.55 43.77 o 9 10 0 1395.05 1703.27 84.27 o 10 10 0 1390.31 1636.24 90.52 o 11 10 0 4.01 123.54 95.81 o 1 11 0 2.72 49.80 35.49 o 2 11 0 16.48 -3.23 26.17 o 3 11 0 118.68 138.37 26.58 o 4 11 0 293.73 269.48 31.51 o 5 11 0 382.57 311.31 42.34 o 6 11 0 9.65 26.86 39.53 o 7 11 0 3.53 42.53 46.54 o 8 11 0 27.40 19.86 53.16 o 9 11 0 11.65 10.94 59.90 o 10 11 0 85.66 235.70 91.25 o 0 12 0 300.05 8.38 33.93 o 1 12 0 3424.54 2474.81 151.44 o 2 12 0 10561.05 11458.62 470.31 o 3 12 0 2040.82 2618.73 117.40 o 4 12 0 3609.32 4180.37 102.82 o 5 12 0 5300.32 5827.86 311.69 o 6 12 0 1804.20 1503.46 93.95 o 7 12 0 79.36 -9.80 58.61 o 8 12 0 533.70 332.92 77.99 o 9 12 0 1962.23 2050.79 197.09 o 10 12 0 846.58 1145.22 172.61 o 1 13 0 240.40 471.45 37.38 o 2 13 0 73.07 105.87 34.05 o 3 13 0 29.81 139.23 49.31 o 4 13 0 1.91 -5.53 35.86 o 5 13 0 206.77 241.69 57.29 o 6 13 0 397.85 446.52 98.55 o 7 13 0 53.00 79.87 62.56 o 8 13 0 145.33 231.21 115.20 o 9 13 0 232.33 307.48 131.66 o 10 13 0 37.87 130.46 134.87 o 0 14 0 6927.99 4710.61 125.44 o 1 14 0 2535.36 1779.93 69.58 o 2 14 0 4291.99 4242.87 98.16 o 3 14 0 7905.40 8097.82 305.55 o 4 14 0 35.90 -1.88 50.50 o 5 14 0 4425.61 4842.31 145.11 o 6 14 0 2008.71 1960.14 272.56 o 7 14 0 138.40 -30.11 91.52 o 8 14 0 340.55 106.77 111.19 o 9 14 0 512.16 536.30 178.83 o 1 15 0 4803.67 5965.77 102.13 o 2 15 0 210.29 358.75 39.48 o 3 15 0 1411.39 1897.91 80.72 o 4 15 0 1035.74 1485.24 98.57 o 5 15 0 14.10 8.23 57.05 o 6 15 0 598.64 949.73 126.84 o 7 15 0 62.60 38.54 101.15 o 8 15 0 273.54 633.63 96.71 o 9 15 0 336.70 439.69 103.16 o 0 16 0 1870.32 1317.87 87.57 o 1 16 0 2380.31 1779.81 67.67 o 2 16 0 1440.13 1468.74 65.88 o 3 16 0 783.48 793.86 54.27 o 4 16 0 32.39 63.29 57.93 o 5 16 0 1264.54 1162.94 97.92 o 6 16 0 933.76 730.26 88.55 o 7 16 0 570.00 458.12 87.49 o 8 16 0 615.08 486.68 95.37 o 1 17 0 3098.61 3804.80 131.56 o 2 17 0 939.90 1118.57 93.16 o 3 17 0 937.56 1258.35 69.11 o 4 17 0 710.15 1117.09 93.95 o 5 17 0 0.62 52.84 66.28 o 6 17 0 448.43 796.53 93.15 o 7 17 0 234.55 223.89 106.57 o 8 17 0 170.04 254.26 97.30 o 0 18 0 6493.79 5285.06 193.28 o 1 18 0 2232.08 1821.83 76.44 o 2 18 0 71.68 19.12 41.20 o 3 18 0 5.35 80.69 51.98 o 4 18 0 14.45 -122.55 63.29 o 5 18 0 15.39 109.68 74.22 o 6 18 0 211.00 179.29 162.57 o 7 18 0 538.36 478.61 101.31 o 1 19 0 409.88 807.33 60.74 o 2 19 0 64.29 91.54 54.15 o 3 19 0 276.54 348.58 76.66 o 4 19 0 74.65 107.48 74.07 o 5 19 0 346.66 428.43 87.09 o 6 19 0 303.14 505.88 100.95 o 0 20 0 2784.01 2686.73 132.36 o 1 20 0 1306.91 1063.95 139.04 o 2 20 0 214.27 54.47 56.94 o 3 20 0 74.71 132.29 73.63 o 4 20 0 56.67 69.83 79.77 o 5 20 0 4.91 53.72 88.31 o 1 21 0 238.32 460.57 90.63 o 2 21 0 82.74 91.88 65.61 o 3 21 0 43.19 18.76 80.18 o 4 21 0 66.79 120.90 86.94 o 0 22 0 1487.81 1797.10 199.10 o 1 22 0 725.58 647.55 103.68 o 2 22 0 1.89 122.03 119.62 o -12 1 1 89.43 43.35 88.27 o -11 1 1 1364.02 1438.68 111.08 o -10 1 1 1940.32 2344.97 86.39 o -9 1 1 655.40 658.52 51.86 o -8 1 1 4030.01 4192.14 89.46 o -7 1 1 8411.82 8531.40 166.46 o -6 1 1 4176.97 3800.65 81.42 o -5 1 1 17.21 25.80 16.46 o -4 1 1 8293.91 7824.17 230.82 o -3 1 1 86389.48 77534.27 810.00 o -2 1 1 13904.60 13839.45 543.94 o -1 1 1 58513.75 58448.98 2140.51 o 0 1 1 68561.29 70498.33 2180.79 o 1 1 1 26.45 53.59 13.99 o 2 1 1 6349.42 6452.83 87.61 o 3 1 1 20219.72 18328.28 322.08 o 4 1 1 19429.64 17228.78 500.03 o 5 1 1 17618.73 15748.51 154.15 o 6 1 1 896.68 886.41 56.41 o 7 1 1 8656.65 8031.88 131.95 o 8 1 1 2398.82 2031.12 142.50 o 9 1 1 141.03 37.34 41.10 o 10 1 1 482.74 333.45 56.51 o 11 1 1 805.25 1046.85 77.39 o -12 2 1 26.47 148.07 98.75 o -11 2 1 36.49 73.67 59.22 o -10 2 1 120.38 98.31 45.09 o -9 2 1 695.95 896.44 58.48 o -8 2 1 279.10 295.43 38.83 o -7 2 1 1781.39 2006.66 97.39 o -6 2 1 1632.49 1749.85 63.67 o -5 2 1 2177.70 2131.87 45.86 o -4 2 1 8156.67 7638.02 85.26 o -3 2 1 3782.01 3587.23 77.62 o -2 2 1 117.65 127.65 10.00 o -1 2 1 6573.11 6803.88 124.40 o 0 2 1 1109.67 1230.58 37.08 o 1 2 1 10537.31 10698.61 446.21 o 2 2 1 92.52 134.53 16.86 o 3 2 1 2316.36 2099.81 57.99 o 4 2 1 4736.50 4575.85 77.16 o 5 2 1 732.10 667.17 43.36 o 6 2 1 3074.96 3034.31 104.25 o 7 2 1 10.74 -16.50 33.59 o 8 2 1 145.78 228.65 40.08 o 9 2 1 428.46 399.85 58.21 o 10 2 1 55.15 83.52 48.10 o 11 2 1 92.18 233.46 58.59 o -12 3 1 68.79 59.43 84.98 o -11 3 1 594.98 691.51 76.55 o -10 3 1 1699.16 2057.49 93.81 o -9 3 1 6.04 33.77 37.66 o -8 3 1 2167.98 2315.50 72.74 o -7 3 1 8829.53 8056.96 287.62 o -6 3 1 10428.34 8726.12 186.94 o -5 3 1 3387.02 2907.49 84.17 o -4 3 1 9686.96 9515.26 238.89 o -3 3 1 31981.35 30333.32 255.83 o -2 3 1 2276.29 2277.83 47.07 o -1 3 1 11159.97 12619.45 122.39 o 0 3 1 35431.72 37250.20 852.50 o 1 3 1 5408.45 5287.19 238.74 o 2 3 1 19294.08 19918.64 763.34 o 3 3 1 20744.06 18006.53 438.29 o 4 3 1 17316.24 14855.94 228.43 o 5 3 1 5654.00 5595.27 95.23 o 6 3 1 2639.10 2391.53 74.60 o 7 3 1 3283.91 3299.68 111.40 o 8 3 1 882.17 886.86 56.74 o 9 3 1 111.81 70.22 62.99 o 10 3 1 418.18 324.63 54.65 o 11 3 1 1190.31 1393.71 85.29 o -12 4 1 129.33 242.87 91.52 o -11 4 1 536.64 832.04 79.72 o -10 4 1 30.98 67.98 51.58 o -9 4 1 1391.50 1795.36 84.84 o -8 4 1 565.82 557.34 40.43 o -7 4 1 1038.65 1329.27 61.12 o -6 4 1 3579.96 3740.44 65.08 o -5 4 1 1037.00 1104.11 38.46 o -4 4 1 5891.20 5843.82 138.26 o -3 4 1 15.17 5.68 11.14 o -2 4 1 550.70 701.19 19.26 o -1 4 1 6057.54 6485.47 98.83 o 0 4 1 5190.59 5928.28 48.45 o 1 4 1 4029.16 4120.14 164.14 o 2 4 1 1865.06 2071.04 128.56 o 3 4 1 8528.30 8377.31 374.49 o 4 4 1 802.32 941.70 45.78 o 5 4 1 2446.51 2422.79 67.70 o 6 4 1 3009.23 3076.99 82.18 o 7 4 1 938.97 1028.31 71.00 o 8 4 1 1919.90 2242.60 140.79 o 9 4 1 23.21 52.51 49.96 o 10 4 1 715.93 1104.83 72.70 o 11 4 1 276.49 427.47 65.39 o -12 5 1 290.54 411.74 98.41 o -11 5 1 499.88 505.11 73.33 o -10 5 1 211.73 245.90 56.73 o -9 5 1 53.54 47.13 39.93 o -8 5 1 1834.12 1895.75 68.47 o -7 5 1 2956.28 2588.51 110.84 o -6 5 1 1923.54 1499.34 53.06 o -5 5 1 13143.29 11691.03 109.77 o -4 5 1 11853.00 11268.84 215.53 o -3 5 1 12265.09 11864.45 263.85 o -2 5 1 1449.51 1374.90 30.51 o -1 5 1 8947.06 9774.08 105.80 o 0 5 1 17848.61 19424.90 359.39 o 1 5 1 32780.21 32008.67 1417.45 o 2 5 1 9622.92 9096.82 417.21 o 3 5 1 7767.33 6884.25 305.95 o 4 5 1 9379.66 8348.83 128.95 o 5 5 1 2248.36 2169.26 81.01 o 6 5 1 100.42 117.35 30.44 o 7 5 1 1837.34 1879.62 67.05 o 8 5 1 1992.47 1765.47 81.63 o 9 5 1 1264.21 1093.37 75.32 o 10 5 1 1131.82 1125.09 66.44 o 11 5 1 268.11 216.76 84.07 o -12 6 1 146.51 346.32 99.48 o -11 6 1 420.30 604.68 76.04 o -10 6 1 124.15 151.50 48.71 o -9 6 1 1289.09 1511.29 71.96 o -8 6 1 27.69 30.27 33.48 o -7 6 1 2610.04 2996.43 119.58 o -6 6 1 2599.56 2990.65 87.20 o -5 6 1 593.57 585.91 34.13 o -4 6 1 11014.04 11485.06 227.88 o -3 6 1 131.57 145.09 14.26 o -2 6 1 12958.78 13793.24 326.60 o -1 6 1 7882.00 8896.16 70.83 o 0 6 1 12324.34 13909.58 214.83 o 1 6 1 7059.60 7544.98 192.87 o 2 6 1 303.30 352.19 27.23 o 3 6 1 5485.97 6205.47 199.09 o 4 6 1 3323.74 3698.27 163.37 o 5 6 1 1688.89 1796.82 56.54 o 6 6 1 4128.22 4534.77 133.24 o 7 6 1 30.59 47.41 34.59 o 8 6 1 1334.42 1840.44 96.81 o 9 6 1 174.86 133.36 55.50 o 10 6 1 533.11 776.81 60.36 o 11 6 1 193.58 325.18 65.89 o -12 7 1 435.01 376.17 104.29 o -11 7 1 175.32 233.98 68.44 o -10 7 1 14.21 36.53 47.58 o -9 7 1 2.78 59.27 41.28 o -8 7 1 386.04 266.11 40.10 o -7 7 1 994.10 850.97 50.78 o -6 7 1 7044.98 6353.68 93.24 o -5 7 1 22758.55 21606.93 307.32 o -4 7 1 10512.26 9612.55 189.12 o -3 7 1 1355.81 1305.81 30.48 o -2 7 1 269.70 362.38 15.29 o -1 7 1 2.11 52.88 27.03 o 0 7 1 10.84 42.90 13.86 o 1 7 1 40828.53 41495.11 785.11 o 2 7 1 30638.61 30713.27 792.35 o 3 7 1 3370.15 2834.08 67.32 o 4 7 1 4628.91 3863.30 132.49 o 5 7 1 833.08 744.69 42.93 o 6 7 1 19.82 33.99 30.08 o 7 7 1 83.29 16.77 33.27 o 8 7 1 748.11 754.47 65.19 o 9 7 1 2145.43 2214.20 98.45 o 10 7 1 1323.96 1253.48 69.85 o 11 7 1 40.64 9.79 61.91 o -11 8 1 9.79 -15.30 56.25 o -10 8 1 43.03 -0.71 47.61 o -9 8 1 420.31 495.82 52.70 o -8 8 1 140.20 106.57 38.09 o -7 8 1 2031.59 2478.22 73.07 o -6 8 1 1456.48 1571.55 58.70 o -5 8 1 2766.45 2986.87 55.47 o -4 8 1 5389.91 5702.33 155.21 o -3 8 1 28.74 35.01 14.55 o -2 8 1 7887.21 8083.70 177.64 o -1 8 1 3705.60 4574.63 61.24 o 0 8 1 2916.37 3229.32 59.27 o 1 8 1 10018.51 11173.02 185.84 o 2 8 1 51.19 38.71 14.87 o 3 8 1 12282.62 13156.90 368.72 o 4 8 1 1179.72 1422.61 38.17 o 5 8 1 643.35 697.90 42.34 o 6 8 1 1215.96 1448.49 60.50 o 7 8 1 8.40 -0.19 35.07 o 8 8 1 522.29 686.41 54.95 o 9 8 1 67.18 26.61 74.15 o 10 8 1 127.20 161.08 58.43 o 11 8 1 70.25 139.34 66.77 o -11 9 1 17.89 -25.90 81.60 o -10 9 1 10.97 43.44 52.47 o -9 9 1 99.31 91.87 44.04 o -8 9 1 24.44 89.70 38.96 o -7 9 1 906.41 619.35 51.04 o -6 9 1 11655.86 10863.65 109.78 o -5 9 1 22276.87 21875.88 356.97 o -4 9 1 3500.57 2960.17 47.34 o -3 9 1 2413.69 2873.53 104.29 o -2 9 1 146.67 245.37 23.11 o -1 9 1 3217.00 3525.75 65.53 o 0 9 1 40.76 7.75 16.32 o 1 9 1 24552.79 23926.93 266.69 o 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