#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203389.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_2203389_Fobs loop_ _publ_author_name 'Liu, Lihua' 'Zhang, Qian-Feng' 'Leung, Wa-Hung' _publ_section_title ; Tri-\m-chloro-bis[(\h^5^-pentamethylcyclopentadienyl)rhodium(III)] tetrafluoroborate ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m509 _journal_page_last m510 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 67.534 _cell_angle_beta 82.032 _cell_angle_gamma 89.421 _cell_length_a 8.1768 _cell_length_b 11.8578 _cell_length_c 14.0074 _exptl_crystal_F_000 664.00 _reflns_d_resolution_high 0.7488 _[local]_cod_data_source_file cf6332Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zhang49 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 293.38 _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 1642.43 1697.98 85.54 o 2 0 0 8897.87 9440.81 404.02 o 3 0 0 3279.95 3467.85 192.00 o 4 0 0 1321.11 1430.45 126.48 o 5 0 0 4392.26 4442.41 268.44 o 6 0 0 146.79 233.86 95.55 o 7 0 0 4424.22 4356.88 305.75 o 8 0 0 1304.48 1339.46 192.91 o 9 0 0 0.06 76.44 116.47 o 10 0 0 525.80 471.36 168.34 o -10 1 0 1403.90 1264.84 223.85 o -9 1 0 1766.10 1962.78 242.05 o -8 1 0 280.99 309.39 121.02 o -7 1 0 605.93 588.74 131.94 o -6 1 0 49.54 51.87 73.71 o -5 1 0 8017.48 8075.87 404.93 o -4 1 0 818.61 1052.82 110.10 o -3 1 0 6441.87 7206.86 334.86 o -2 1 0 2194.37 2598.84 143.77 o -1 1 0 58.52 84.63 18.20 o 0 1 0 13456.33 14136.19 599.66 o 2 1 0 13845.18 14914.02 449.61 o 3 1 0 1648.35 1632.13 88.15 o 4 1 0 1692.11 1935.48 151.05 o 5 1 0 1.47 -9.10 56.42 o 6 1 0 16.02 54.60 78.26 o 7 1 0 2146.97 1958.23 204.74 o 8 1 0 4823.42 4347.78 331.22 o 9 1 0 173.37 217.48 131.03 o 10 1 0 628.06 822.60 195.64 o -10 2 0 450.97 391.28 161.97 o -9 2 0 2674.43 2708.94 271.17 o -8 2 0 139.80 69.16 102.83 o -7 2 0 2653.97 3066.56 252.97 o -6 2 0 24.63 67.34 79.17 o -5 2 0 1287.93 1263.02 134.67 o -4 2 0 6764.19 6971.19 339.41 o -3 2 0 9101.33 8661.89 384.00 o -2 2 0 2294.44 2213.93 123.75 o -1 2 0 103.66 145.72 25.58 o 0 2 0 1192.78 1046.85 50.13 o 1 2 0 81.93 51.86 28.45 o 2 2 0 17998.04 19646.69 588.56 o 3 2 0 4288.74 4031.38 160.20 o 4 2 0 1001.64 1059.81 83.28 o 5 2 0 4439.38 4461.58 197.53 o 6 2 0 297.77 354.88 108.28 o 7 2 0 2125.65 2115.65 213.84 o 8 2 0 4463.69 4216.74 333.95 o 9 2 0 491.40 567.81 163.79 o 10 2 0 1921.02 1729.83 273.90 o -10 3 0 134.64 233.86 138.31 o -9 3 0 1233.75 1031.89 185.63 o -8 3 0 169.09 162.88 109.19 o -7 3 0 11669.22 11746.64 592.38 o -6 3 0 1090.25 1072.84 142.86 o -5 3 0 1094.63 1174.76 130.12 o -4 3 0 8.36 -25.48 47.32 o -3 3 0 1303.37 1182.94 95.55 o -2 3 0 1756.52 1478.60 74.94 o -1 3 0 53.92 48.65 35.36 o 0 3 0 5105.26 4843.02 167.45 o 1 3 0 2407.86 2218.25 100.53 o 2 3 0 1068.81 1125.82 76.37 o 3 3 0 2894.30 2997.86 138.12 o 4 3 0 0.44 -16.31 35.76 o 5 3 0 10752.23 11117.44 393.93 o 6 3 0 60.23 61.06 60.14 o 7 3 0 286.99 356.70 117.38 o 8 3 0 731.77 704.31 158.33 o 9 3 0 518.70 420.40 158.33 o 10 3 0 2689.84 2728.96 338.50 o -8 4 0 14.87 -91.00 91.00 o -7 4 0 7052.95 7037.61 403.11 o -6 4 0 1040.19 930.89 136.49 o -5 4 0 3213.84 3077.48 209.29 o -4 4 0 359.43 438.60 82.81 o -3 4 0 87.06 100.76 38.28 o -2 4 0 8787.28 9182.80 296.16 o -1 4 0 4.91 2.47 29.35 o 0 4 0 6992.12 6747.56 225.89 o 1 4 0 20399.22 21041.85 633.18 o 2 4 0 203.53 203.02 85.99 o 3 4 0 85.42 141.45 47.01 o 4 4 0 128.30 143.63 55.05 o 5 4 0 4600.46 4469.58 381.27 o 6 4 0 199.77 275.60 76.89 o 7 4 0 4678.05 4453.82 227.98 o 8 4 0 489.24 417.67 131.03 o 9 4 0 245.78 104.65 146.50 o -6 5 0 1601.70 1646.43 127.97 o -5 5 0 4469.29 4036.23 189.25 o -4 5 0 3892.90 4223.56 184.47 o -3 5 0 690.70 706.02 68.42 o -2 5 0 5004.61 5308.62 196.07 o -1 5 0 440.48 491.08 50.67 o 0 5 0 5227.16 4999.02 231.58 o 1 5 0 27203.71 26945.80 806.40 o 2 5 0 1751.16 1584.01 103.55 o 3 5 0 6956.67 7357.64 278.52 o 4 5 0 819.81 1001.40 101.44 o 5 5 0 143.22 165.70 69.70 o 6 5 0 0.62 3.75 56.23 o 7 5 0 4101.68 3891.97 215.84 o 8 5 0 2355.40 2198.95 168.55 o 9 5 0 0.11 61.88 137.40 o -9 6 0 1281.32 1282.13 194.73 o -8 6 0 126.07 175.62 98.28 o -7 6 0 473.11 437.69 122.84 o -6 6 0 128.94 104.65 91.91 o -5 6 0 44.64 70.98 96.46 o -4 6 0 2624.44 2661.48 144.19 o -3 6 0 1256.81 1293.40 99.48 o -2 6 0 19210.83 19834.39 608.92 o -1 6 0 984.61 978.91 75.15 o 0 6 0 173.13 267.93 49.04 o 1 6 0 3559.85 3581.63 160.47 o 2 6 0 5.87 9.73 47.77 o 3 6 0 19355.85 19713.18 635.16 o 4 6 0 3.78 20.97 60.07 o 5 6 0 2799.97 2356.88 161.13 o 6 6 0 0.19 -35.62 54.59 o 7 6 0 1302.76 1189.78 132.23 o 8 6 0 1798.06 1883.26 160.85 o 9 6 0 246.70 321.75 108.71 o -9 7 0 458.98 478.64 142.86 o -8 7 0 91.41 220.21 113.74 o -7 7 0 1924.67 2041.03 232.04 o -6 7 0 3681.76 3477.86 287.55 o -5 7 0 44.33 94.64 106.47 o -4 7 0 78.49 140.13 111.92 o -3 7 0 4.76 30.94 105.56 o -2 7 0 16333.26 16273.68 808.04 o -1 7 0 1004.46 935.44 164.70 o 0 7 0 4854.35 4863.03 221.12 o 1 7 0 1.11 -17.16 45.96 o 2 7 0 397.45 471.50 77.10 o 3 7 0 2427.27 2568.76 159.73 o 4 7 0 231.30 295.67 84.60 o 5 7 0 2718.56 2685.77 174.22 o 6 7 0 2330.81 2195.03 162.25 o 7 7 0 120.79 168.47 74.91 o 8 7 0 129.51 101.12 74.43 o 9 7 0 129.01 234.77 122.84 o -9 8 0 382.96 532.33 160.15 o -8 8 0 45.97 91.00 102.83 o -7 8 0 888.42 754.35 170.16 o -6 8 0 4248.44 4275.89 339.41 o -5 8 0 266.83 206.56 124.66 o -4 8 0 1652.85 1741.66 224.76 o -3 8 0 74.49 108.28 131.03 o -2 8 0 389.69 584.19 161.06 o -1 8 0 368.15 307.57 141.04 o 0 8 0 6543.94 6006.63 403.11 o 1 8 0 1039.04 894.49 177.44 o 2 8 0 2.27 42.59 65.11 o 3 8 0 0.04 -60.49 60.49 o 4 8 0 264.37 288.79 84.85 o 5 8 0 1094.46 1209.90 129.51 o 6 8 0 2084.92 2142.02 167.26 o 7 8 0 261.29 286.24 83.28 o 8 8 0 1047.05 1136.15 144.36 o -8 9 0 128.81 98.28 124.66 o -7 9 0 3.39 -38.22 99.19 o -6 9 0 2247.83 2193.91 250.24 o -5 9 0 7.33 -27.30 114.65 o -4 9 0 3358.76 3578.86 317.58 o -3 9 0 1.49 6.37 130.12 o -2 9 0 574.92 641.52 183.81 o -1 9 0 125.94 107.37 150.14 o 0 9 0 1968.86 2303.10 272.99 o 1 9 0 3181.77 3227.62 309.39 o 2 9 0 150.88 117.38 131.94 o 3 9 0 932.08 1151.10 195.64 o 4 9 0 615.40 652.22 105.60 o 5 9 0 57.77 58.84 71.91 o 6 9 0 568.29 708.70 114.45 o 7 9 0 573.92 538.88 109.06 o 8 9 0 5485.69 5300.50 422.22 o -7 10 0 850.23 885.39 204.74 o -6 10 0 182.05 241.14 139.22 o -5 10 0 44.19 82.81 122.84 o -4 10 0 2127.47 2106.55 271.17 o -3 10 0 52.03 -46.41 128.30 o -2 10 0 4584.82 4894.66 396.74 o -1 10 0 3769.25 3577.04 336.68 o 0 10 0 4.32 -118.29 125.57 o 1 10 0 1370.50 1437.73 224.76 o 2 10 0 544.07 425.86 162.88 o 3 10 0 3007.50 2747.16 288.46 o 4 10 0 288.16 237.50 137.40 o 5 10 0 1154.97 1304.88 220.21 o 6 10 0 189.60 338.50 135.58 o 7 10 0 170.94 184.72 125.57 o -6 11 0 441.55 449.52 172.89 o -5 11 0 82.98 67.34 141.04 o -4 11 0 303.03 295.74 162.88 o -3 11 0 119.88 119.20 166.52 o -2 11 0 2195.89 2298.55 293.92 o -1 11 0 3940.31 3899.17 364.89 o 0 11 0 0.47 16.38 149.23 o 1 11 0 982.01 910.87 210.20 o 2 11 0 1203.59 1314.89 227.49 o 3 11 0 115.23 242.96 151.96 o 4 11 0 1673.89 1616.99 246.60 o 5 11 0 2182.51 2395.01 283.91 o 6 11 0 1301.84 1277.58 229.31 o -5 12 0 3.21 2.73 136.49 o -4 12 0 783.77 928.16 227.49 o -3 12 0 4.47 -111.01 147.41 o -2 12 0 55.53 171.98 179.26 o -1 12 0 2659.00 2792.66 335.77 o 0 12 0 710.06 853.54 224.76 o 1 12 0 5480.86 4826.42 409.48 o 2 12 0 6.51 -88.27 125.57 o 3 12 0 491.23 485.01 184.72 o 4 12 0 135.27 101.92 133.76 o 5 12 0 770.91 790.75 204.74 o -4 13 0 982.12 984.57 256.61 o -3 13 0 754.33 689.75 230.22 o -2 13 0 361.84 355.79 203.83 o -1 13 0 2.40 131.03 170.16 o 0 13 0 56.67 309.39 180.17 o 1 13 0 3411.65 3187.58 348.51 o 2 13 0 514.78 293.01 180.17 o 3 13 0 403.17 515.95 192.00 o 4 13 0 11.77 183.81 150.14 o -1 14 0 526.93 867.19 252.97 o 0 14 0 221.98 284.82 192.91 o 1 14 0 1275.33 1306.70 254.79 o -3 -13 1 285.95 439.51 183.81 o -2 -13 1 2064.64 2365.89 321.22 o -1 -13 1 75.20 232.95 174.71 o 0 -13 1 824.42 828.06 240.23 o 1 -13 1 15.85 141.04 180.17 o 2 -13 1 434.53 574.18 222.03 o 3 -13 1 275.42 461.35 220.21 o -5 -12 1 1932.25 2031.03 274.81 o -4 -12 1 460.17 467.72 172.89 o -3 -12 1 5.48 130.12 145.59 o -2 -12 1 1960.96 1933.66 282.09 o -1 -12 1 3.46 94.64 157.42 o 0 -12 1 2255.21 2208.47 304.84 o 1 -12 1 22.62 -60.97 158.33 o 2 -12 1 160.63 70.98 175.62 o 3 -12 1 35.49 12.74 161.97 o 4 -12 1 261.19 215.66 187.45 o 5 -12 1 1054.50 1198.41 262.98 o -6 -11 1 288.47 470.45 156.51 o -5 -11 1 3616.51 3760.85 353.97 o -4 -11 1 2356.38 2560.62 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