#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/17/2211783.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_2211783_Fobs loop_ _publ_author_name 'Steyl, Gideon' _publ_section_title ; Carbonyl(3,7-dichlorotropolonato)(triphenylphosphine)rhodium(I) ; _journal_coeditor_code CV2156 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m23 _journal_page_last m25 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.450 _cell_angle_gamma 90.000 _cell_length_a 8.8230 _cell_length_b 17.6620 _cell_length_c 15.5630 _exptl_crystal_F_000 1168.00 _reflns_d_resolution_high 0.7829 _[local]_cod_data_source_file cv2156Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Int_x1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 305.92 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 1132.95 1320.69 44.52 o 4 0 0 1992.04 2247.15 79.39 o 6 0 0 1882.19 1749.23 83.84 o 8 0 0 776.28 720.79 68.49 o 10 0 0 1172.57 1438.23 149.92 o 1 1 0 32608.98 33897.65 374.08 o 2 1 0 54728.93 56474.34 619.54 o 3 1 0 151.88 80.56 16.82 o 4 1 0 6954.59 6637.05 112.58 o 5 1 0 1767.37 1860.41 56.09 o 6 1 0 1050.24 1094.38 48.41 o 7 1 0 1030.56 1077.97 52.28 o 8 1 0 11.94 -20.95 25.11 o 9 1 0 1288.36 1135.45 107.80 o 10 1 0 781.49 713.66 110.27 o 1 2 0 2628.14 2724.35 34.61 o 2 2 0 13348.10 13808.63 162.92 o 3 2 0 44450.39 45374.24 617.26 o 4 2 0 547.01 355.10 25.72 o 5 2 0 7630.55 7563.72 151.72 o 6 2 0 295.49 285.31 29.84 o 7 2 0 1242.20 1269.16 65.20 o 8 2 0 20.15 -26.10 24.06 o 9 2 0 437.04 657.99 73.34 o 10 2 0 138.10 128.54 65.42 o 1 3 0 42892.37 45475.83 397.47 o 2 3 0 3092.24 3344.47 52.05 o 3 3 0 2683.28 2901.42 58.41 o 4 3 0 5464.52 5553.32 99.46 o 5 3 0 2025.26 1828.27 64.55 o 6 3 0 10362.23 9609.66 199.64 o 7 3 0 4045.92 3939.88 113.15 o 8 3 0 438.96 504.52 50.40 o 9 3 0 946.02 956.77 68.65 o 10 3 0 514.97 619.84 76.48 o 0 4 0 10958.92 11107.62 147.71 o 1 4 0 12788.81 14229.13 146.99 o 2 4 0 6310.93 6654.65 81.27 o 3 4 0 441.35 468.31 22.04 o 4 4 0 1527.78 1429.75 40.03 o 5 4 0 2159.58 2247.78 61.80 o 6 4 0 8202.94 7803.77 124.76 o 7 4 0 1021.59 1024.53 60.92 o 8 4 0 10293.45 10230.45 278.13 o 9 4 0 191.70 202.71 42.26 o 10 4 0 904.59 999.68 91.31 o 1 5 0 2707.56 2627.24 45.47 o 2 5 0 6776.19 7102.70 80.62 o 3 5 0 5071.89 5226.82 97.71 o 4 5 0 10018.39 9680.77 121.47 o 5 5 0 1.35 -19.60 15.02 o 6 5 0 2399.47 2343.07 59.34 o 7 5 0 556.12 623.59 38.87 o 8 5 0 1611.38 1703.09 90.28 o 9 5 0 1007.42 1049.93 106.66 o 10 5 0 4291.08 4402.75 179.28 o 1 6 0 1299.61 1386.11 21.92 o 2 6 0 63.12 39.96 8.92 o 3 6 0 10914.62 10855.60 141.12 o 4 6 0 288.95 227.38 19.64 o 5 6 0 5758.59 5692.64 80.36 o 6 6 0 1523.12 1390.50 44.39 o 7 6 0 127.76 138.96 24.12 o 8 6 0 1546.51 1585.52 77.78 o 9 6 0 1901.00 2001.30 93.40 o 10 6 0 107.57 31.15 46.24 o 1 7 0 7743.28 7920.85 88.47 o 2 7 0 4410.86 4590.97 49.87 o 3 7 0 156.38 136.31 12.01 o 4 7 0 1135.76 1096.69 29.16 o 5 7 0 2278.62 2190.58 44.16 o 6 7 0 99.09 113.66 24.63 o 7 7 0 9182.29 8789.17 193.94 o 8 7 0 696.38 642.76 56.37 o 9 7 0 2620.22 2859.25 137.77 o 10 7 0 110.28 15.41 37.12 o 0 8 0 31574.79 32516.43 368.72 o 1 8 0 5073.50 5249.18 78.68 o 2 8 0 10.07 34.21 10.47 o 3 8 0 978.34 1095.22 23.55 o 4 8 0 0.70 16.02 6.43 o 5 8 0 273.85 254.39 19.76 o 6 8 0 4473.17 4447.11 77.07 o 7 8 0 500.63 496.15 59.45 o 8 8 0 2008.61 2172.41 135.89 o 9 8 0 2243.46 2158.40 120.49 o 10 8 0 494.39 541.79 77.74 o 1 9 0 126.60 186.91 12.51 o 2 9 0 11148.46 10959.62 195.91 o 3 9 0 12.26 27.93 12.05 o 4 9 0 3592.90 3563.85 55.70 o 5 9 0 770.38 781.02 43.28 o 6 9 0 38.33 61.08 15.28 o 7 9 0 119.73 69.44 26.17 o 8 9 0 1026.41 1148.42 87.42 o 9 9 0 196.61 227.11 69.49 o 0 10 0 4180.07 3953.24 74.90 o 1 10 0 4984.89 5336.88 63.78 o 2 10 0 3197.68 3180.51 47.22 o 3 10 0 9879.38 10229.68 217.81 o 4 10 0 10572.17 10688.64 122.52 o 5 10 0 268.29 328.56 21.19 o 6 10 0 1.53 -11.20 14.18 o 7 10 0 11.05 -11.47 15.50 o 8 10 0 3928.79 3966.31 309.37 o 9 10 0 459.45 383.64 61.25 o 1 11 0 12877.91 13271.40 134.94 o 2 11 0 860.55 842.95 24.82 o 3 11 0 333.54 412.59 21.75 o 4 11 0 84.87 49.78 19.74 o 5 11 0 2626.94 2803.22 66.73 o 6 11 0 167.14 196.44 22.49 o 7 11 0 3367.28 3276.07 107.26 o 8 11 0 55.04 40.27 37.69 o 9 11 0 2955.58 2969.85 142.07 o 0 12 0 458.86 429.45 28.97 o 1 12 0 5479.33 5550.45 121.52 o 2 12 0 1008.18 953.13 42.40 o 3 12 0 2482.79 2344.12 79.77 o 4 12 0 547.79 561.98 54.47 o 5 12 0 5798.38 5313.38 128.26 o 6 12 0 243.55 268.00 21.00 o 7 12 0 0.78 27.07 16.33 o 8 12 0 4525.70 4508.33 149.34 o 9 12 0 119.17 126.12 47.28 o 1 13 0 3075.83 3113.43 95.51 o 2 13 0 1107.10 1164.73 39.26 o 3 13 0 204.72 202.29 21.24 o 4 13 0 5730.17 5536.17 127.44 o 5 13 0 22.25 6.66 22.68 o 6 13 0 667.52 708.06 51.12 o 7 13 0 73.89 50.64 28.82 o 8 13 0 39.39 47.05 16.31 o 0 14 0 4564.88 4893.44 178.06 o 1 14 0 510.00 581.34 29.16 o 2 14 0 10864.92 10635.27 167.35 o 3 14 0 1.34 -16.24 18.26 o 4 14 0 139.30 182.62 34.12 o 5 14 0 2721.35 2634.49 86.71 o 6 14 0 357.00 419.77 43.85 o 7 14 0 2.63 29.85 34.17 o 8 14 0 3537.75 3566.03 147.48 o 1 15 0 5241.60 5232.29 114.88 o 2 15 0 187.93 205.87 27.09 o 3 15 0 481.70 428.32 34.96 o 4 15 0 985.20 1001.95 53.78 o 5 15 0 54.10 51.42 30.01 o 6 15 0 2195.13 1964.78 105.37 o 7 15 0 6053.70 6461.55 196.56 o 8 15 0 54.69 162.65 45.14 o 0 16 0 7.44 -1.86 28.66 o 1 16 0 204.83 223.47 27.71 o 2 16 0 27.28 56.09 21.48 o 3 16 0 3906.35 3807.30 115.74 o 4 16 0 2877.44 2709.44 97.81 o 5 16 0 7578.59 7568.12 197.34 o 6 16 0 257.98 306.00 46.56 o 7 16 0 1291.15 1484.34 89.89 o 1 17 0 84.32 78.95 28.46 o 2 17 0 3587.33 3564.84 104.91 o 3 17 0 4249.92 4109.43 125.63 o 4 17 0 3991.74 3878.56 120.69 o 5 17 0 10.59 -0.35 62.48 o 6 17 0 2714.76 2542.10 106.55 o 7 17 0 1057.26 1208.70 114.24 o 0 18 0 7830.79 7705.12 249.52 o 1 18 0 860.20 923.34 51.85 o 2 18 0 3515.46 3358.77 135.48 o 3 18 0 109.00 139.51 29.48 o 4 18 0 0.18 0.36 42.53 o 5 18 0 913.34 1054.88 65.75 o 6 18 0 969.82 872.78 84.19 o 1 19 0 4937.31 5145.81 132.89 o 2 19 0 2051.75 2133.17 77.45 o 3 19 0 667.09 702.30 47.39 o 4 19 0 1179.73 1253.87 89.03 o 5 19 0 800.45 735.94 55.65 o 0 20 0 157.92 138.37 41.14 o 1 20 0 3507.45 3506.00 103.91 o 2 20 0 1076.34 1105.08 54.93 o 3 20 0 5744.49 6123.46 154.23 o 4 20 0 23.56 25.28 22.76 o 5 20 0 1284.38 1260.52 67.55 o 1 21 0 3143.63 2957.66 93.50 o 2 21 0 2558.36 2657.46 86.20 o 3 21 0 59.12 47.59 27.79 o 0 22 0 8049.90 7746.06 252.61 o 1 22 0 276.82 389.96 35.28 o 2 22 0 856.58 833.41 85.58 o -9 0 1 846.71 655.03 101.87 o -7 0 1 72.03 109.39 42.84 o -5 0 1 1604.99 1468.29 140.48 o -3 0 1 2253.22 2204.51 99.08 o 1 0 1 598.24 539.29 17.56 o 3 0 1 40821.64 41760.06 740.26 o 5 0 1 30381.89 29090.49 446.38 o 7 0 1 180.58 158.88 75.06 o 9 0 1 83.41 32.38 46.29 o -10 1 1 114.25 51.33 62.53 o -9 1 1 608.23 674.49 72.40 o -8 1 1 7.21 -24.56 18.62 o -7 1 1 2825.96 2686.58 79.09 o -6 1 1 235.52 247.04 28.23 o -5 1 1 734.23 803.99 51.35 o -4 1 1 10761.78 10901.78 163.46 o -3 1 1 218.79 183.81 25.05 o -2 1 1 10444.84 11322.60 152.13 o -1 1 1 12273.59 13532.59 139.47 o 1 1 1 39574.38 42816.37 281.19 o 2 1 1 57739.83 59868.01 545.45 o 3 1 1 32353.07 32137.04 330.17 o 4 1 1 9626.23 9751.26 150.58 o 5 1 1 3003.00 3258.02 68.67 o 6 1 1 5578.32 5283.39 111.14 o 7 1 1 1779.31 1665.59 63.81 o 8 1 1 1092.39 979.80 65.11 o 9 1 1 2548.28 2594.84 200.90 o 10 1 1 46.23 5.84 37.58 o -10 2 1 79.58 139.57 49.86 o -9 2 1 428.44 464.71 52.05 o -8 2 1 5208.54 5220.47 154.78 o -7 2 1 4.81 16.07 19.80 o -6 2 1 2040.86 1980.88 78.13 o -5 2 1 30.69 13.29 16.44 o -4 2 1 547.18 340.66 25.00 o -3 2 1 4503.62 4561.89 71.06 o -2 2 1 14696.30 15392.43 236.70 o -1 2 1 119.48 115.86 7.64 o 0 2 1 28113.28 30530.88 306.64 o 1 2 1 2302.18 2357.88 23.00 o 2 2 1 66674.58 68309.59 586.75 o 3 2 1 577.93 594.88 22.49 o 4 2 1 90.17 92.84 14.86 o 5 2 1 988.64 1125.56 39.33 o 6 2 1 2184.07 2298.00 60.16 o 7 2 1 185.44 246.56 47.37 o 8 2 1 7178.77 7105.98 175.72 o 9 2 1 2330.52 2176.99 117.96 o 10 2 1 2171.80 2149.67 125.39 o -10 3 1 3575.29 3647.78 160.35 o -9 3 1 82.18 42.84 31.58 o -8 3 1 911.48 817.81 58.86 o -7 3 1 4408.47 4486.99 105.64 o -6 3 1 1513.82 1552.42 55.69 o -5 3 1 313.49 243.53 25.24 o -4 3 1 4311.12 3920.03 77.91 o -3 3 1 578.69 558.68 23.20 o -2 3 1 7006.69 7197.97 101.30 o -1 3 1 1982.70 1721.60 26.43 o 0 3 1 308.17 314.86 9.34 o 1 3 1 21063.84 22091.44 147.78 o 2 3 1 1690.95 1679.83 28.96 o 3 3 1 719.33 969.66 24.42 o 4 3 1 18186.48 18112.00 222.68 o 5 3 1 2089.63 2152.46 58.57 o 6 3 1 10732.44 10548.13 157.08 o 7 3 1 395.58 371.63 42.95 o 8 3 1 677.19 695.38 57.54 o 9 3 1 4144.86 4224.97 165.78 o 10 3 1 436.94 472.18 122.70 o -10 4 1 55.20 43.85 119.65 o -9 4 1 5992.73 6026.18 244.93 o -8 4 1 3.66 30.00 27.29 o -7 4 1 61.64 29.71 34.51 o -6 4 1 4622.41 4453.58 98.27 o -5 4 1 11746.10 11533.54 179.89 o -4 4 1 2505.64 2571.79 54.39 o -3 4 1 10370.28 9720.87 156.35 o -2 4 1 3732.86 3742.02 51.86 o -1 4 1 19437.36 19521.65 221.00 o 0 4 1 11.66 15.93 5.29 o 1 4 1 9398.45 9580.24 78.41 o 2 4 1 454.59 497.05 16.57 o 3 4 1 21610.39 22037.15 216.68 o 4 4 1 26.77 3.77 10.48 o 5 4 1 5624.79 5267.71 80.76 o 6 4 1 3525.06 3431.52 88.50 o 7 4 1 3040.72 3071.56 79.64 o 8 4 1 36.79 1.54 25.04 o 9 4 1 468.58 537.91 76.02 o 10 4 1 1.11 46.06 42.21 o -10 5 1 918.21 847.51 108.42 o -9 5 1 271.27 350.98 49.72 o -8 5 1 44.43 68.46 31.02 o -7 5 1 9807.55 8705.40 188.22 o -6 5 1 186.93 231.10 27.68 o -5 5 1 20171.04 19031.24 373.67 o -4 5 1 16110.99 16221.55 203.43 o -3 5 1 1037.82 1274.98 34.35 o -2 5 1 15.17 58.91 9.90 o -1 5 1 3817.36 3915.43 62.88 o 0 5 1 3258.26 3258.25 36.05 o 1 5 1 18096.42 18238.20 194.51 o 2 5 1 9019.02 8839.95 82.92 o 3 5 1 803.58 815.33 22.42 o 4 5 1 2.98 1.77 12.59 o 5 5 1 855.77 877.12 30.97 o 6 5 1 7800.58 7581.94 120.26 o 7 5 1 2087.37 1983.14 63.77 o 8 5 1 108.03 108.44 33.72 o 9 5 1 1830.74 1894.20 154.17 o 10 5 1 236.48 297.27 60.54 o -10 6 1 76.53 36.78 77.23 o -9 6 1 2134.25 2194.49 96.29 o -8 6 1 4233.79 4218.87 128.15 o -7 6 1 950.52 1010.86 59.97 o -6 6 1 12171.45 11707.61 191.22 o -5 6 1 0.82 5.56 14.56 o -4 6 1 4560.35 4411.77 69.15 o -3 6 1 8658.36 8641.31 106.72 o -2 6 1 15816.49 16676.11 180.70 o -1 6 1 1797.16 1892.79 28.27 o 0 6 1 15474.05 16025.88 140.31 o 1 6 1 2215.35 2460.58 31.91 o 2 6 1 12426.19 12657.13 116.40 o 3 6 1 1046.70 1103.72 25.61 o 4 6 1 58.67 28.84 10.08 o 5 6 1 20.04 14.02 10.17 o 6 6 1 995.92 1090.11 39.65 o 7 6 1 34.92 23.50 23.46 o 8 6 1 2223.63 2161.97 91.97 o 9 6 1 240.01 216.98 77.22 o 10 6 1 1765.52 1615.88 158.78 o -10 7 1 5845.01 5888.70 345.51 o -9 7 1 47.21 84.82 75.63 o -8 7 1 5225.00 5116.53 238.77 o -7 7 1 302.54 318.66 31.87 o -6 7 1 39.48 19.50 30.79 o -5 7 1 249.56 219.73 22.99 o -4 7 1 4313.29 4191.65 68.41 o -3 7 1 3201.34 3614.88 57.90 o -2 7 1 13758.16 13510.72 141.04 o -1 7 1 689.12 617.74 24.05 o 0 7 1 1508.06 1552.45 24.34 o 1 7 1 38.08 15.87 7.50 o 2 7 1 2530.04 2710.72 39.58 o 3 7 1 10256.59 10384.24 105.64 o 4 7 1 2683.77 2591.49 44.56 o 5 7 1 12.91 9.10 11.79 o 6 7 1 223.97 255.49 20.81 o 7 7 1 579.88 602.05 53.06 o 8 7 1 72.05 47.62 29.63 o 9 7 1 166.47 251.45 54.44 o 10 7 1 1867.09 2111.54 125.28 o -10 8 1 64.01 60.39 65.11 o -9 8 1 2076.22 2024.75 114.64 o -8 8 1 1439.03 1434.02 93.13 o -7 8 1 14.43 -9.78 16.79 o -6 8 1 5303.09 4970.35 106.49 o -5 8 1 3178.54 3220.77 77.36 o -4 8 1 1541.58 1417.56 36.91 o -3 8 1 6632.40 6695.58 92.20 o -2 8 1 265.85 283.42 12.95 o -1 8 1 4084.40 3988.04 45.46 o 0 8 1 5868.17 5880.41 66.57 o 1 8 1 794.55 776.80 17.72 o 2 8 1 2822.44 2997.20 43.04 o 3 8 1 2118.00 2089.29 56.38 o 4 8 1 0.27 9.26 8.20 o 5 8 1 4372.83 4342.59 71.83 o 6 8 1 980.61 1000.70 35.06 o 7 8 1 1139.08 1126.77 51.75 o 8 8 1 158.17 160.44 45.97 o 9 8 1 842.73 931.52 111.10 o -10 9 1 449.42 501.46 75.23 o -9 9 1 4644.77 4783.72 262.20 o -8 9 1 917.14 929.19 79.90 o -7 9 1 7489.50 7336.33 166.91 o -6 9 1 416.71 455.63 28.98 o -5 9 1 11243.26 10959.00 159.57 o -4 9 1 659.69 669.99 37.93 o -3 9 1 340.90 353.95 17.08 o -2 9 1 143.61 134.00 12.89 o -1 9 1 146.98 144.58 9.95 o 0 9 1 850.17 874.35 21.78 o 1 9 1 17534.48 17714.18 152.28 o 2 9 1 64.19 87.37 11.97 o 3 9 1 1403.15 1191.85 32.33 o 4 9 1 24.77 14.76 9.76 o 5 9 1 1194.54 1204.15 53.24 o 6 9 1 2758.67 2690.25 56.93 o 7 9 1 2756.67 2835.76 89.57 o 8 9 1 18.93 -22.44 30.68 o 9 9 1 2005.09 2118.91 119.33 o -9 10 1 1965.42 1876.50 228.53 o -8 10 1 2925.09 2965.92 130.93 o -7 10 1 28.51 28.35 18.18 o -6 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