#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/73/2207335.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_2207335_Fobs loop_ _publ_author_name 'Jones, William D.' 'Garcia, Juventino' 'Torrens, Hugo' _publ_section_title ; Bis[\m-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiolato]bis[(\h^4^-3,5-cyclooctadiene)rhodium(I)] ; _journal_coeditor_code SG6034 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2204 _journal_page_last m2206 _journal_volume 61 _journal_year 2005 _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 110.547 _cell_angle_gamma 90.000 _cell_length_a 12.5718 _cell_length_b 19.5538 _cell_length_c 13.3217 _exptl_crystal_F_000 1808.00 _reflns_d_resolution_high 0.9001 _[local]_cod_data_source_file sg6034Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 408.88 _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 2 0 0 786.51 652.15 20.11 o 3 0 0 36749.04 35158.02 186.79 o 4 0 0 147.39 150.67 19.38 o 5 0 0 76084.23 73828.01 1106.45 o 6 0 0 25406.40 25128.31 254.14 o 7 0 0 1711.93 1758.33 30.79 o 8 0 0 2643.02 2900.21 93.72 o 9 0 0 5793.29 5627.61 135.93 o 10 0 0 21703.73 22454.74 606.65 o 11 0 0 1387.14 1461.23 86.72 o 12 0 0 161.47 172.96 56.21 o 13 0 0 383.85 407.88 75.07 o 1 1 0 67397.94 58405.61 1150.50 o 2 1 0 14.75 64.06 19.56 o 3 1 0 220.70 246.63 8.63 o 4 1 0 1441.74 1569.75 27.59 o 5 1 0 700.27 774.44 15.95 o 6 1 0 5209.88 5332.88 41.54 o 7 1 0 4627.76 4704.73 41.19 o 8 1 0 1702.59 1613.90 30.02 o 9 1 0 1832.65 1891.86 45.07 o 10 1 0 544.55 540.99 32.99 o 11 1 0 4462.88 4476.77 76.27 o 12 1 0 824.63 898.36 57.50 o 13 1 0 68.24 179.10 62.43 o 0 2 0 3868.08 4168.70 33.47 o 1 2 0 467.59 536.36 8.30 o 2 2 0 32808.72 31895.74 223.77 o 3 2 0 7267.67 7356.56 95.80 o 4 2 0 1505.02 1488.27 20.61 o 5 2 0 466.93 403.17 15.24 o 6 2 0 165.49 173.54 13.32 o 7 2 0 13363.19 13535.74 139.89 o 8 2 0 7372.70 7171.61 53.52 o 9 2 0 126.27 162.08 26.12 o 10 2 0 258.48 271.98 39.37 o 11 2 0 643.31 569.20 48.94 o 12 2 0 1214.74 1333.82 65.98 o 13 2 0 1120.44 1233.92 93.35 o 1 3 0 7977.25 8220.29 51.88 o 2 3 0 986.31 1073.65 19.27 o 3 3 0 16340.63 16016.35 129.00 o 4 3 0 34939.93 35204.97 179.38 o 5 3 0 15.51 13.28 12.47 o 6 3 0 11951.09 11725.66 101.90 o 7 3 0 2896.76 2921.33 36.68 o 8 3 0 14.28 57.82 17.17 o 9 3 0 4346.94 4468.03 141.20 o 10 3 0 3.17 36.79 42.47 o 11 3 0 1326.67 1425.40 63.04 o 12 3 0 1417.89 1490.78 66.11 o 0 4 0 32136.29 31733.47 162.66 o 1 4 0 13944.68 13699.76 55.57 o 2 4 0 30060.17 29443.13 406.28 o 3 4 0 1031.67 1104.89 19.93 o 4 4 0 489.39 436.67 11.11 o 5 4 0 5633.79 5543.92 61.63 o 6 4 0 4539.32 4882.91 44.13 o 7 4 0 12368.20 12223.57 70.11 o 8 4 0 2163.65 2196.58 32.67 o 9 4 0 1836.02 1797.79 60.29 o 10 4 0 3285.78 3306.25 81.33 o 11 4 0 2591.29 2727.76 78.66 o 12 4 0 1649.34 1689.01 69.26 o 1 5 0 81.24 212.41 12.45 o 2 5 0 1538.86 1637.25 17.76 o 3 5 0 4682.52 4740.08 44.80 o 4 5 0 11167.62 10959.44 66.33 o 5 5 0 764.93 802.45 17.85 o 6 5 0 3641.84 3460.85 34.42 o 7 5 0 43.00 70.32 16.04 o 8 5 0 6666.65 6786.66 65.52 o 9 5 0 3322.34 3321.27 49.54 o 10 5 0 2066.19 2196.93 69.63 o 11 5 0 595.37 560.31 45.43 o 12 5 0 1583.84 1511.36 66.45 o 0 6 0 285.67 331.50 22.62 o 1 6 0 28783.97 28702.51 113.95 o 2 6 0 19144.46 18869.12 125.67 o 3 6 0 65868.11 65039.18 255.64 o 4 6 0 369.23 560.27 15.74 o 5 6 0 1523.14 1466.03 27.02 o 6 6 0 3464.12 3235.73 33.77 o 7 6 0 28092.81 27881.44 301.86 o 8 6 0 15700.55 16134.56 194.93 o 9 6 0 3138.21 3230.56 54.33 o 10 6 0 3.46 -19.55 36.21 o 11 6 0 777.62 707.37 51.61 o 12 6 0 2027.53 2037.38 76.11 o 1 7 0 5271.63 5845.39 98.05 o 2 7 0 2482.02 2544.18 30.88 o 3 7 0 11429.66 12108.90 64.21 o 4 7 0 1266.05 1211.22 21.43 o 5 7 0 433.66 438.51 19.56 o 6 7 0 3347.07 3378.20 34.85 o 7 7 0 32.98 46.27 20.81 o 8 7 0 41.09 77.07 23.56 o 9 7 0 10.06 50.08 24.28 o 10 7 0 1481.59 1421.32 61.89 o 11 7 0 1953.37 2047.24 182.29 o 12 7 0 279.58 242.13 47.27 o 0 8 0 17118.32 16400.96 121.16 o 1 8 0 2578.55 2563.81 36.00 o 2 8 0 4191.80 3769.59 44.95 o 3 8 0 1138.13 1072.99 21.05 o 4 8 0 356.03 477.27 21.48 o 5 8 0 6827.59 7156.42 69.86 o 6 8 0 1480.27 1489.62 33.46 o 7 8 0 12289.18 12340.64 93.91 o 8 8 0 505.95 536.26 34.07 o 9 8 0 1.05 -4.69 23.67 o 10 8 0 2972.28 2951.47 81.29 o 11 8 0 113.98 78.55 43.00 o 12 8 0 2490.77 2487.04 85.22 o 1 9 0 619.05 710.51 21.17 o 2 9 0 973.87 1119.00 28.95 o 3 9 0 178.45 197.80 16.54 o 4 9 0 4043.44 4198.45 53.64 o 5 9 0 232.30 234.37 16.78 o 6 9 0 606.69 588.76 26.46 o 7 9 0 119.56 113.14 22.45 o 8 9 0 659.19 624.10 30.44 o 9 9 0 1439.80 1470.19 48.53 o 10 9 0 529.72 601.17 49.17 o 11 9 0 30.92 67.88 41.36 o 0 10 0 33631.36 33807.23 294.94 o 1 10 0 4453.40 4368.91 65.37 o 2 10 0 1169.97 1045.00 31.22 o 3 10 0 2661.88 2961.22 39.78 o 4 10 0 2271.66 2312.83 40.51 o 5 10 0 38992.73 38837.98 262.36 o 6 10 0 12104.06 11881.40 151.30 o 7 10 0 89.09 87.22 22.53 o 8 10 0 23.67 47.67 23.12 o 9 10 0 11133.96 10884.30 152.79 o 10 10 0 7659.62 7931.18 208.82 o 11 10 0 4519.34 4684.28 108.52 o 1 11 0 11743.55 11622.32 93.98 o 2 11 0 5057.64 5094.24 74.10 o 3 11 0 335.72 385.31 20.96 o 4 11 0 10607.11 10361.57 79.21 o 5 11 0 12.98 27.23 17.86 o 6 11 0 3010.65 2890.96 55.50 o 7 11 0 4387.42 4284.14 60.62 o 8 11 0 1909.51 1987.53 45.16 o 9 11 0 525.88 484.28 32.28 o 10 11 0 1365.06 1400.90 67.53 o 11 11 0 6353.67 6456.58 136.97 o 0 12 0 1310.57 1306.65 43.88 o 1 12 0 5005.49 4814.53 86.43 o 2 12 0 2754.70 2808.65 48.84 o 3 12 0 1023.44 988.69 28.48 o 4 12 0 3334.77 3416.79 48.53 o 5 12 0 981.96 957.81 32.89 o 6 12 0 3059.48 3035.49 51.60 o 7 12 0 1369.97 1446.94 40.14 o 8 12 0 1889.22 1864.15 52.72 o 9 12 0 2768.98 2629.53 63.95 o 10 12 0 2060.35 1983.06 75.23 o 1 13 0 14218.98 14607.08 139.19 o 2 13 0 7540.48 7516.92 81.54 o 3 13 0 560.79 603.94 26.76 o 4 13 0 9513.39 9369.37 81.12 o 5 13 0 25.90 35.32 26.09 o 6 13 0 2595.27 2418.04 48.47 o 7 13 0 2415.84 2278.09 48.64 o 8 13 0 172.29 200.79 27.20 o 9 13 0 1615.23 1703.36 57.78 o 10 13 0 37.11 19.85 36.19 o 0 14 0 40052.97 39678.98 374.19 o 1 14 0 8592.85 8215.59 93.31 o 2 14 0 906.52 903.96 35.54 o 3 14 0 7709.67 7699.96 75.76 o 4 14 0 2539.90 2431.40 45.38 o 5 14 0 9370.96 9210.29 103.56 o 6 14 0 3883.03 3644.99 82.96 o 7 14 0 428.90 404.69 29.18 o 8 14 0 29.08 44.06 32.00 o 9 14 0 885.75 950.06 45.46 o 10 14 0 3816.32 3772.86 82.06 o 1 15 0 661.93 808.14 43.79 o 2 15 0 3673.57 3704.28 62.05 o 3 15 0 1673.71 1760.52 40.49 o 4 15 0 519.38 516.68 47.28 o 5 15 0 574.47 429.42 33.14 o 6 15 0 400.26 415.85 32.67 o 7 15 0 24.67 45.63 36.83 o 8 15 0 1151.03 1231.06 51.72 o 9 15 0 2253.64 2176.41 63.61 o 0 16 0 632.05 600.59 59.13 o 1 16 0 3368.84 3278.71 74.30 o 2 16 0 9608.15 9950.81 172.02 o 3 16 0 13772.00 13996.99 126.11 o 4 16 0 959.98 974.71 40.41 o 5 16 0 355.00 314.03 39.23 o 6 16 0 3924.88 3552.35 112.29 o 7 16 0 7977.88 7710.44 129.29 o 8 16 0 14051.51 14262.38 182.94 o 1 17 0 145.84 166.59 33.91 o 2 17 0 108.10 198.83 72.25 o 3 17 0 737.05 751.53 47.42 o 4 17 0 4522.42 4510.59 198.85 o 5 17 0 237.24 184.05 38.05 o 6 17 0 712.56 622.15 47.06 o 7 17 0 1306.60 1203.15 60.42 o 8 17 0 351.95 332.98 49.69 o 0 18 0 2726.70 2667.75 100.77 o 1 18 0 244.92 277.72 36.15 o 2 18 0 922.12 804.85 49.19 o 3 18 0 200.00 201.21 31.91 o 4 18 0 1573.12 1511.28 61.91 o 5 18 0 1287.66 1247.98 60.72 o 6 18 0 0.68 47.08 37.38 o 7 18 0 497.72 440.82 46.97 o 1 19 0 55.69 124.68 34.50 o 2 19 0 281.32 273.27 40.76 o 3 19 0 3676.25 3825.92 74.33 o 4 19 0 1387.18 1580.54 64.93 o 5 19 0 568.32 591.01 51.49 o 6 19 0 1713.14 1826.59 91.24 o 0 20 0 2067.54 2387.80 102.28 o 1 20 0 3272.85 3458.44 87.05 o 2 20 0 1810.50 1668.14 67.20 o 3 20 0 1617.57 1696.75 55.44 o 4 20 0 299.78 375.74 44.47 o 5 20 0 464.28 481.95 50.94 o 1 21 0 2102.46 2021.57 72.11 o 2 21 0 2150.16 2079.82 101.16 o 3 21 0 115.96 116.52 42.36 o -13 1 1 980.13 1053.90 62.72 o -12 1 1 9193.46 9473.25 148.04 o -11 1 1 1127.61 1227.94 58.17 o -10 1 1 424.97 406.48 41.98 o -9 1 1 15270.67 15034.83 182.58 o -8 1 1 103.02 143.69 20.66 o -7 1 1 6611.77 6333.96 53.48 o -6 1 1 11947.30 12428.17 100.08 o -5 1 1 2539.68 2579.69 48.96 o -4 1 1 9646.06 9559.75 51.35 o -3 1 1 3089.66 2968.78 48.16 o -2 1 1 23118.79 22564.64 133.83 o -1 1 1 2.23 32.66 3.89 o 0 1 1 7519.25 7216.49 57.33 o 1 1 1 62269.90 58206.33 734.31 o 2 1 1 10424.11 10512.16 119.33 o 3 1 1 429.71 413.77 15.94 o 4 1 1 4942.82 5247.74 87.61 o 5 1 1 473.75 379.98 12.34 o 6 1 1 11479.90 11621.32 59.42 o 7 1 1 1285.84 1458.15 28.43 o 8 1 1 284.44 338.29 26.39 o 9 1 1 105.37 92.00 22.67 o 10 1 1 2474.42 2581.38 48.50 o 11 1 1 2942.45 2938.93 65.14 o 12 1 1 5.57 31.86 39.74 o -13 2 1 70.55 70.30 45.43 o -12 2 1 3540.57 3535.48 94.43 o -11 2 1 16904.64 16153.29 186.41 o -10 2 1 13099.91 13408.25 190.99 o -9 2 1 991.96 938.72 49.63 o -8 2 1 31.91 39.22 22.86 o -7 2 1 335.48 320.21 25.88 o -6 2 1 34095.96 32903.26 133.72 o -5 2 1 69565.13 66912.68 388.34 o -4 2 1 297.68 344.89 12.58 o -3 2 1 732.34 827.35 14.12 o -2 2 1 12992.49 13409.70 59.02 o -1 2 1 87675.05 80893.84 668.22 o 0 2 1 70752.17 65021.82 524.79 o 1 2 1 42049.30 39636.55 306.39 o 2 2 1 2212.65 2295.06 21.40 o 3 2 1 27.68 38.62 10.43 o 4 2 1 31941.92 32534.85 237.53 o 5 2 1 24837.58 25591.76 368.39 o 6 2 1 20300.76 20615.06 214.54 o 7 2 1 1891.57 2032.45 39.00 o 8 2 1 4277.93 4330.97 62.50 o 9 2 1 9485.61 9876.68 158.79 o 10 2 1 5974.05 6027.31 86.10 o 11 2 1 178.62 207.00 33.09 o 12 2 1 87.98 148.74 44.97 o -13 3 1 1611.56 1607.77 71.27 o -12 3 1 2075.60 1952.32 72.77 o -11 3 1 58.67 81.17 102.75 o -10 3 1 15.90 39.66 35.96 o -9 3 1 133.48 85.60 34.09 o -8 3 1 0.62 27.55 17.41 o -7 3 1 1438.89 1603.62 39.56 o -6 3 1 922.15 1247.54 30.18 o -5 3 1 1679.90 1586.96 22.41 o -4 3 1 1690.54 1710.77 21.49 o -3 3 1 83.69 119.08 9.95 o -2 3 1 16970.83 17512.01 84.89 o -1 3 1 5003.64 5217.80 60.04 o 0 3 1 9777.67 9832.86 92.05 o 1 3 1 7721.61 7816.50 70.64 o 2 3 1 25.93 55.15 10.84 o 3 3 1 11702.06 11361.03 59.90 o 4 3 1 15310.08 15569.46 69.21 o 5 3 1 1237.97 1224.93 29.93 o 6 3 1 456.41 485.97 20.21 o 7 3 1 9611.29 9393.24 70.56 o 8 3 1 13458.26 13438.91 102.93 o 9 3 1 1776.36 1794.00 45.25 o 10 3 1 0.62 12.17 33.77 o 11 3 1 360.14 343.62 34.14 o 12 3 1 635.29 632.80 41.53 o -13 4 1 5608.29 5658.51 306.30 o -12 4 1 2947.60 3099.45 122.45 o -11 4 1 787.63 747.22 47.82 o -10 4 1 18.21 -7.71 34.29 o -9 4 1 6200.19 6287.32 119.65 o -8 4 1 16792.16 16729.77 98.04 o -7 4 1 1475.59 1425.27 27.48 o -6 4 1 2039.70 2094.03 22.73 o -5 4 1 12221.35 12648.49 58.75 o -4 4 1 34789.88 35003.27 230.09 o -3 4 1 78120.80 77214.16 250.23 o -2 4 1 6091.92 6231.52 66.83 o -1 4 1 8349.04 8932.05 93.93 o 0 4 1 3873.17 3830.95 40.33 o 1 4 1 4895.91 5184.20 55.37 o 2 4 1 86030.62 80580.21 731.60 o 3 4 1 85.09 178.98 30.90 o 4 4 1 575.10 560.38 15.34 o 5 4 1 2662.07 2680.79 58.56 o 6 4 1 11706.53 11887.13 149.69 o 7 4 1 41019.77 41055.53 185.34 o 8 4 1 5900.87 5998.51 60.28 o 9 4 1 1396.23 1295.39 54.85 o 10 4 1 34.51 72.87 34.39 o 11 4 1 3958.56 4016.87 99.18 o 12 4 1 5698.10 5826.65 95.03 o -13 5 1 90.63 58.80 44.07 o -12 5 1 395.42 419.02 44.74 o -11 5 1 193.55 133.86 36.83 o -10 5 1 910.04 810.54 90.92 o -9 5 1 1212.63 1162.43 33.52 o -8 5 1 60.95 47.05 22.72 o -7 5 1 3998.49 4037.47 42.08 o -6 5 1 139.62 162.61 12.00 o -5 5 1 62.41 74.94 15.87 o -4 5 1 12959.19 13495.58 206.42 o -3 5 1 3139.96 3287.67 31.77 o -2 5 1 2019.57 2055.31 24.57 o -1 5 1 66.67 130.73 21.42 o 0 5 1 963.11 1101.26 25.04 o 1 5 1 13492.86 13329.30 160.92 o 2 5 1 3423.94 3681.51 28.87 o 3 5 1 4741.07 5244.68 31.69 o 4 5 1 2074.32 2244.84 49.01 o 5 5 1 258.35 399.50 16.32 o 6 5 1 1424.00 1393.28 28.50 o 7 5 1 1078.65 1125.25 31.47 o 8 5 1 1677.01 1743.56 45.25 o 9 5 1 634.72 651.52 44.63 o 10 5 1 1749.28 1655.79 62.30 o 11 5 1 5.84 26.15 35.02 o 12 5 1 185.44 174.34 34.19 o -12 6 1 458.13 390.21 45.85 o -11 6 1 72.32 92.15 38.69 o -10 6 1 182.34 156.99 38.72 o -9 6 1 8489.62 8523.81 91.60 o -8 6 1 8035.14 7681.61 180.57 o -7 6 1 2613.76 2691.39 80.64 o -6 6 1 17.11 22.97 22.54 o -5 6 1 408.66 510.46 18.06 o -4 6 1 2559.01 2640.58 31.37 o -3 6 1 49527.63 49866.39 180.31 o -2 6 1 401.56 436.87 28.96 o -1 6 1 14206.26 14299.55 207.70 o 0 6 1 28.56 52.14 14.97 o 1 6 1 24154.48 24670.44 361.57 o 2 6 1 53357.54 53859.17 153.21 o 3 6 1 17423.63 18952.02 161.13 o 4 6 1 3966.53 4080.16 58.28 o 5 6 1 187.52 222.61 16.47 o 6 6 1 8617.93 8751.21 66.23 o 7 6 1 14388.05 15132.97 96.05 o 8 6 1 324.06 368.29 44.45 o 9 6 1 358.77 445.71 44.05 o 10 6 1 505.53 410.92 45.22 o 11 6 1 1710.41 1701.19 67.37 o 12 6 1 1496.47 1531.96 69.61 o -12 7 1 6.60 -3.73 41.46 o -11 7 1 103.30 47.43 42.03 o -10 7 1 5771.26 5777.91 70.40 o -9 7 1 12185.89 12464.82 120.14 o -8 7 1 1025.01 988.49 32.67 o -7 7 1 1634.35 1523.09 39.62 o -6 7 1 3064.98 3109.96 37.81 o -5 7 1 8767.52 8297.62 66.15 o -4 7 1 45.11 102.29 17.39 o -3 7 1 8312.81 9459.29 125.01 o -2 7 1 15119.46 15109.75 178.79 o -1 7 1 2464.49 2610.62 43.02 o 0 7 1 2887.01 2949.88 45.60 o 1 7 1 2732.47 3067.88 46.25 o 2 7 1 20748.89 21730.47 81.41 o 3 7 1 8674.23 7620.18 46.52 o 4 7 1 3351.90 3679.88 41.99 o 5 7 1 1342.40 1168.79 26.47 o 6 7 1 1777.80 1549.54 30.39 o 7 7 1 14376.82 14336.99 134.84 o 8 7 1 26104.14 27448.77 178.95 o 9 7 1 134.31 233.87 31.26 o 10 7 1 0.69 12.82 40.55 o 11 7 1 1187.08 1167.81 60.81 o 12 7 1 773.07 905.23 60.37 o -12 8 1 1616.74 1504.29 70.16 o -11 8 1 5253.39 5329.69 160.64 o -10 8 1 665.81 725.47 33.20 o -9 8 1 12103.65 12157.63 100.01 o -8 8 1 16091.08 15271.48 188.65 o -7 8 1 4491.85 4550.59 65.41 o -6 8 1 6560.04 6463.67 136.27 o -5 8 1 4440.63 4350.87 44.96 o -4 8 1 4356.43 4259.47 43.74 o -3 8 1 34076.60 35248.55 170.01 o -2 8 1 26083.75 26320.56 227.71 o -1 8 1 36275.75 36826.62 349.43 o 0 8 1 15148.30 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