#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219397.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_2219397_Fobs loop_ _publ_author_name 'Yuge, Hidetaka' 'Arakawa, Natsuko' 'Wada, Satoko' 'Miyamoto, Takeshi Ken' _publ_section_title ; (5,10,15,20-Tetraphenylporphyrinato-\k^4^N)(2,2,2-trifluoro-1-phenylethylidene-\kC^1^)ruthenium(II): a stable fluorinated alkylidene complex of a ruthenium(II) porphyrin ; _journal_coeditor_code LX2062 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1110 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 101.713 _cell_angle_beta 110.133 _cell_angle_gamma 102.148 _cell_length_a 11.1311 _cell_length_b 12.6341 _cell_length_c 15.7485 _exptl_crystal_F_000 888.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file lx2062Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [Ru(tpp){C(=CF3)Ph}]' _shelx_refln_list_code 4 _shelx_F_calc_maximum 291.00 _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 2 0 0 8682.72 8736.52 35.20 o 3 0 0 2826.21 2495.68 23.94 o 4 0 0 2983.19 2960.96 30.06 o 5 0 0 3835.09 4162.54 39.84 o 6 0 0 867.01 844.19 21.64 o 7 0 0 397.74 338.19 17.93 o 8 0 0 1.25 20.23 13.59 o 9 0 0 381.58 380.55 22.28 o 10 0 0 0.06 17.59 16.46 o 11 0 0 0.65 7.26 19.16 o 12 0 0 53.74 29.69 21.79 o -13 1 0 53.34 12.68 25.12 o -12 1 0 0.23 9.24 20.15 o -11 1 0 43.89 3.24 19.08 o -10 1 0 809.00 807.13 29.74 o -9 1 0 518.20 516.42 25.68 o -8 1 0 789.65 808.10 26.23 o -7 1 0 4057.41 4095.91 47.34 o -6 1 0 3388.66 3359.86 39.33 o -5 1 0 1623.30 1462.20 24.10 o -4 1 0 5470.51 5379.05 39.07 o -3 1 0 2525.68 2701.93 24.41 o -2 1 0 12216.80 11853.53 40.04 o 1 1 0 4455.20 4430.37 21.78 o 2 1 0 1070.37 1153.93 15.27 o 3 1 0 744.70 686.51 14.58 o 4 1 0 264.61 258.34 12.04 o 5 1 0 312.54 349.70 14.30 o 6 1 0 632.62 546.03 20.04 o 7 1 0 78.58 78.50 8.30 o 8 1 0 643.07 669.91 25.05 o 9 1 0 588.25 601.78 25.90 o 10 1 0 334.44 334.53 24.24 o 11 1 0 122.26 146.41 12.81 o 12 1 0 237.75 252.70 19.07 o -13 2 0 7.16 22.83 21.41 o -12 2 0 5.08 -17.74 19.75 o -11 2 0 65.81 60.29 11.20 o -10 2 0 599.64 570.63 26.54 o -9 2 0 941.02 898.92 29.17 o -8 2 0 1319.29 1292.34 30.70 o -7 2 0 1351.05 1360.86 28.68 o -6 2 0 3758.24 3884.83 41.51 o -5 2 0 2519.53 2365.94 29.66 o -4 2 0 739.55 711.30 16.03 o -3 2 0 5852.68 5672.35 35.10 o -2 2 0 1081.54 1016.20 13.81 o -1 2 0 192.67 171.34 6.34 o 0 2 0 216.03 210.24 4.86 o 1 2 0 8.44 17.15 3.62 o 2 2 0 2.08 7.76 7.37 o 3 2 0 219.59 220.37 11.30 o 4 2 0 863.46 829.41 18.76 o 5 2 0 173.27 153.64 12.88 o 6 2 0 516.78 483.21 19.06 o 7 2 0 1187.51 1211.57 29.85 o 8 2 0 1095.11 1118.57 31.57 o 9 2 0 657.65 664.10 28.19 o 10 2 0 250.31 243.48 16.29 o 11 2 0 214.37 258.33 25.23 o 12 2 0 270.82 256.60 20.14 o -13 3 0 121.75 109.99 14.52 o -12 3 0 194.89 243.57 23.44 o -11 3 0 344.35 333.18 24.88 o -10 3 0 455.97 427.74 24.15 o -9 3 0 369.78 345.13 21.57 o -8 3 0 974.22 927.42 26.76 o -7 3 0 1760.76 1756.66 32.27 o -6 3 0 598.78 582.62 18.72 o -5 3 0 507.59 523.53 16.56 o -4 3 0 1078.06 1131.04 19.51 o -3 3 0 587.62 638.29 14.40 o -2 3 0 20.98 26.23 4.50 o -1 3 0 5386.89 5605.08 31.53 o 0 3 0 96.10 119.74 5.94 o 1 3 0 6.96 9.40 4.44 o 2 3 0 1700.49 1640.84 22.25 o 3 3 0 1420.60 1366.18 22.14 o 4 3 0 876.21 779.55 19.85 o 5 3 0 1574.28 1459.69 28.35 o 6 3 0 1979.75 1871.34 34.30 o 7 3 0 884.16 801.68 26.83 o 8 3 0 774.56 748.49 27.94 o 9 3 0 286.67 275.64 21.51 o 10 3 0 37.76 53.20 10.62 o 11 3 0 40.40 16.41 12.79 o -13 4 0 233.08 233.04 19.14 o -12 4 0 409.20 446.18 28.56 o -11 4 0 207.45 171.62 12.91 o -10 4 0 388.12 353.77 23.85 o -9 4 0 198.73 222.50 19.77 o -8 4 0 584.81 580.76 23.28 o -7 4 0 173.37 202.15 15.00 o -6 4 0 180.85 191.65 13.63 o -5 4 0 970.18 1011.18 21.49 o -4 4 0 13.12 -10.92 10.92 o -3 4 0 2784.88 2796.70 28.39 o -2 4 0 1952.53 1906.97 22.81 o -1 4 0 1053.67 1049.14 17.33 o 0 4 0 804.10 813.27 16.78 o 1 4 0 2835.61 2792.06 28.69 o 2 4 0 3714.17 3565.13 34.56 o 3 4 0 10.80 1.48 9.37 o 4 4 0 1412.42 1267.42 25.87 o 5 4 0 1133.09 1131.62 26.61 o 6 4 0 927.95 909.03 27.04 o 7 4 0 1067.43 1067.35 30.86 o 8 4 0 50.46 44.78 9.51 o 9 4 0 53.51 44.01 10.80 o 10 4 0 55.93 35.65 11.44 o 11 4 0 11.25 9.31 13.35 o -13 5 0 67.02 66.89 13.37 o -12 5 0 388.10 386.81 28.15 o -11 5 0 189.34 220.67 21.53 o -10 5 0 332.93 354.89 23.19 o -9 5 0 97.30 118.31 10.46 o -8 5 0 1656.55 1652.03 35.60 o -7 5 0 68.79 67.28 8.03 o -6 5 0 126.53 162.40 14.06 o -5 5 0 1356.99 1300.43 24.82 o -4 5 0 8374.11 8517.52 55.33 o -3 5 0 3972.97 4063.41 36.78 o -2 5 0 5956.02 6105.64 42.79 o -1 5 0 4477.09 4638.80 37.27 o 0 5 0 8378.23 8683.42 36.62 o 1 5 0 2957.81 2685.86 31.10 o 2 5 0 1208.17 1071.08 21.87 o 3 5 0 175.79 139.55 12.36 o 4 5 0 563.30 596.75 20.11 o 5 5 0 1451.54 1469.52 31.56 o 6 5 0 1611.42 1682.96 36.38 o 7 5 0 44.44 72.53 9.59 o 8 5 0 0.34 -14.69 16.65 o 9 5 0 6.28 -17.55 19.13 o 10 5 0 6.18 7.57 18.93 o 11 5 0 94.56 101.63 12.69 o -13 6 0 48.66 55.99 13.17 o -12 6 0 5.46 19.60 21.13 o -11 6 0 245.71 247.43 16.19 o -10 6 0 360.96 397.16 24.23 o -9 6 0 329.23 346.76 23.79 o -8 6 0 4791.74 4717.64 56.35 o -7 6 0 1217.47 1158.27 29.70 o -6 6 0 2016.16 1989.70 33.83 o -5 6 0 2223.27 2210.53 33.10 o -4 6 0 3107.51 3307.96 37.32 o -3 6 0 6204.02 6440.03 49.19 o -2 6 0 5144.28 5029.45 42.94 o -1 6 0 10336.59 10655.41 61.69 o 0 6 0 6736.37 7090.13 52.31 o 1 6 0 861.20 843.07 21.12 o 2 6 0 313.61 297.43 15.70 o 3 6 0 249.57 256.41 15.94 o 4 6 0 1965.13 2048.33 36.58 o 5 6 0 129.59 139.18 12.07 o 6 6 0 81.78 75.67 9.64 o 7 6 0 11.15 17.43 16.72 o 8 6 0 472.60 441.20 27.10 o 9 6 0 281.65 258.67 17.35 o 10 6 0 70.14 54.57 12.90 o -13 7 0 29.13 15.51 24.70 o -12 7 0 266.12 253.90 18.44 o -11 7 0 611.44 555.35 30.68 o -10 7 0 1996.15 1923.12 44.59 o -9 7 0 528.49 489.32 25.57 o -8 7 0 955.43 966.46 30.10 o -7 7 0 2086.27 1916.23 36.56 o -6 7 0 1349.84 1362.49 29.74 o -5 7 0 1407.33 1438.19 28.39 o -4 7 0 25.29 10.52 11.47 o -3 7 0 2040.35 1998.44 30.98 o -2 7 0 1557.54 1615.20 28.02 o -1 7 0 59.89 46.35 6.43 o 0 7 0 761.29 754.99 14.86 o 1 7 0 0.20 6.97 10.95 o 2 7 0 5.62 2.61 11.98 o 3 7 0 102.18 95.68 9.02 o 4 7 0 729.03 743.70 26.25 o 5 7 0 1.28 11.40 15.70 o 6 7 0 30.36 26.54 18.25 o 7 7 0 670.90 733.82 29.82 o 8 7 0 649.02 619.90 31.60 o 9 7 0 319.77 307.77 26.89 o -13 8 0 87.39 61.84 14.37 o -12 8 0 70.81 100.30 12.26 o -11 8 0 294.72 325.04 26.03 o -10 8 0 560.12 573.08 28.04 o -9 8 0 380.90 341.06 24.46 o -8 8 0 636.81 641.00 26.49 o -7 8 0 964.54 899.19 28.67 o -6 8 0 223.58 257.32 17.23 o -5 8 0 318.97 352.01 18.39 o -4 8 0 1186.53 1217.14 27.37 o -3 8 0 83.44 85.19 7.65 o -2 8 0 9.18 20.29 6.63 o -1 8 0 2.05 -2.25 12.26 o 0 8 0 201.89 186.49 11.02 o 1 8 0 973.32 992.13 25.74 o 2 8 0 421.27 427.89 20.61 o 3 8 0 333.60 345.98 21.73 o 4 8 0 288.39 277.71 21.65 o 5 8 0 773.72 787.66 30.19 o 6 8 0 1129.32 1138.33 36.09 o 7 8 0 426.67 392.33 28.34 o 8 8 0 440.97 426.82 28.71 o 9 8 0 159.82 159.05 14.75 o -13 9 0 126.95 153.58 14.28 o -12 9 0 177.27 164.33 14.62 o -11 9 0 429.68 427.20 28.25 o -10 9 0 469.66 459.94 28.28 o -9 9 0 4.29 11.08 16.65 o -8 9 0 407.07 425.61 23.39 o -7 9 0 537.05 512.65 24.41 o -6 9 0 4.76 -16.65 16.65 o -5 9 0 0.22 8.11 13.62 o -4 9 0 205.44 222.05 17.20 o -3 9 0 976.44 993.30 27.71 o -2 9 0 993.99 955.45 27.12 o -1 9 0 1203.96 1192.66 28.96 o 0 9 0 648.49 638.12 16.51 o 1 9 0 219.31 237.99 18.66 o 2 9 0 452.71 522.62 22.83 o 3 9 0 549.66 568.99 26.08 o 4 9 0 402.75 389.60 24.63 o 5 9 0 23.59 41.61 10.59 o 6 9 0 309.41 303.79 25.10 o 7 9 0 95.67 101.30 12.15 o 8 9 0 82.98 70.18 13.19 o -12 10 0 89.19 85.56 13.32 o -11 10 0 22.74 34.22 11.92 o -10 10 0 25.69 32.29 10.93 o -9 10 0 60.58 53.89 10.91 o -8 10 0 2.73 -16.79 16.79 o -7 10 0 255.90 196.01 15.20 o -6 10 0 35.54 10.85 15.99 o -5 10 0 54.80 77.87 9.37 o -4 10 0 1568.55 1621.44 34.86 o -3 10 0 657.14 720.67 25.25 o -2 10 0 393.87 415.85 21.30 o -1 10 0 95.24 83.05 9.53 o 0 10 0 50.10 58.50 10.13 o 1 10 0 678.05 654.62 26.06 o 2 10 0 1659.58 1659.59 38.71 o 3 10 0 512.26 497.15 26.11 o 4 10 0 669.01 642.69 28.48 o 5 10 0 39.20 53.72 11.16 o 6 10 0 8.45 3.92 19.06 o 7 10 0 10.80 26.94 20.47 o -12 11 0 6.81 12.20 12.36 o -11 11 0 20.94 57.78 11.79 o -10 11 0 404.00 394.86 28.26 o -9 11 0 812.13 745.15 34.13 o -8 11 0 145.64 159.76 15.03 o -7 11 0 0.96 8.11 16.02 o -6 11 0 1265.10 1221.44 34.79 o -5 11 0 1487.38 1391.98 36.38 o -4 11 0 1082.64 1062.24 31.49 o -3 11 0 783.73 721.84 27.77 o -2 11 0 351.47 360.08 22.07 o -1 11 0 359.60 415.08 23.43 o 0 11 0 518.35 551.56 18.11 o 1 11 0 769.83 732.42 29.66 o 2 11 0 1396.07 1269.36 36.99 o 3 11 0 259.04 227.59 22.71 o 4 11 0 100.60 123.13 12.23 o 5 11 0 167.68 157.52 15.66 o 6 11 0 30.93 17.66 22.82 o -11 12 0 246.63 263.99 19.64 o -10 12 0 326.20 367.29 28.88 o -9 12 0 258.87 257.25 17.96 o -8 12 0 895.60 909.88 34.48 o -7 12 0 1257.37 1188.80 36.39 o -6 12 0 865.16 804.20 31.04 o -5 12 0 771.24 739.28 29.21 o -4 12 0 1387.34 1259.80 35.88 o -3 12 0 1735.07 1691.66 39.69 o -2 12 0 656.06 637.25 27.15 o -1 12 0 26.68 45.11 9.70 o 0 12 0 107.88 126.04 8.09 o 1 12 0 252.24 207.06 16.78 o 2 12 0 7.12 15.62 12.72 o 3 12 0 30.88 27.80 18.70 o 4 12 0 55.05 60.21 11.91 o 5 12 0 92.31 93.98 13.44 o -10 13 0 233.29 267.32 20.22 o -9 13 0 377.91 395.90 30.31 o -8 13 0 345.87 345.05 27.05 o -7 13 0 264.85 224.61 16.76 o -6 13 0 390.46 365.82 26.29 o -5 13 0 80.92 84.71 11.47 o -4 13 0 131.82 149.44 12.25 o -3 13 0 97.49 94.16 11.75 o -2 13 0 0.09 18.29 16.68 o -1 13 0 0.02 8.41 16.11 o 0 13 0 28.39 44.34 16.49 o 1 13 0 197.77 189.86 16.47 o 2 13 0 247.60 213.83 16.88 o 3 13 0 168.81 162.15 13.90 o 4 13 0 93.18 118.20 13.25 o -9 14 0 117.27 104.34 14.13 o -8 14 0 58.67 31.95 22.25 o -7 14 0 1.85 0.53 20.44 o -6 14 0 34.72 44.91 10.90 o -5 14 0 19.98 9.99 20.28 o -4 14 0 27.07 49.89 10.91 o -3 14 0 6.75 25.97 10.23 o -2 14 0 196.67 185.22 17.06 o -1 14 0 130.03 138.39 12.58 o 0 14 0 231.94 224.02 31.66 o 1 14 0 249.28 228.67 17.88 o 2 14 0 311.13 276.44 27.44 o -8 15 0 0.12 22.95 20.95 o -7 15 0 0.88 18.89 19.08 o -6 15 0 48.47 44.82 13.12 o -5 15 0 184.45 206.80 17.64 o -4 15 0 361.46 333.95 29.20 o -3 15 0 14.14 27.03 20.69 o -2 15 0 232.40 256.27 25.31 o -1 15 0 282.69 312.75 26.15 o 0 15 0 399.07 421.40 21.45 o -5 16 0 2.77 1.95 20.75 o -4 16 0 241.26 208.54 19.17 o -3 16 0 236.87 236.55 20.04 o 2 -16 1 33.67 48.71 12.45 o 3 -16 1 10.61 24.21 11.90 o 4 -16 1 1.52 -21.48 21.70 o 5 -16 1 36.51 26.36 21.39 o -1 -15 1 4.52 -6.13 21.78 o 0 -15 1 22.98 22.82 11.03 o 1 -15 1 13.19 5.51 19.26 o 2 -15 1 33.00 25.43 11.68 o 3 -15 1 13.02 -14.03 21.17 o 4 -15 1 56.60 56.05 12.15 o 5 -15 1 355.05 352.50 29.71 o 6 -15 1 268.78 316.89 25.13 o 7 -15 1 94.88 91.02 13.52 o 8 -15 1 198.78 186.91 15.57 o -3 -14 1 46.53 48.42 12.45 o -2 -14 1 15.87 26.60 21.14 o -1 -14 1 10.34 10.00 18.54 o 0 -14 1 82.65 57.29 8.72 o 1 -14 1 100.54 116.53 11.85 o 2 -14 1 226.54 277.18 22.89 o 3 -14 1 455.43 425.79 28.73 o 4 -14 1 394.18 372.26 25.66 o 5 -14 1 461.49 472.63 27.83 o 6 -14 1 432.48 390.72 26.95 o 7 -14 1 741.52 745.27 34.10 o 8 -14 1 387.50 410.41 29.19 o 9 -14 1 119.90 116.55 14.52 o -4 -13 1 212.02 246.54 19.60 o -3 -13 1 8.09 -13.34 19.38 o -2 -13 1 81.38 78.36 11.85 o -1 -13 1 620.03 632.62 31.15 o 0 -13 1 431.49 428.00 19.19 o 1 -13 1 323.31 337.43 24.54 o 2 -13 1 459.45 489.64 26.74 o 3 -13 1 1356.15 1320.80 38.88 o 4 -13 1 697.80 592.45 29.62 o 5 -13 1 650.83 599.91 29.61 o 6 -13 1 564.91 553.95 30.45 o 7 -13 1 373.95 385.55 25.89 o 8 -13 1 214.19 218.20 17.78 o 9 -13 1 6.15 28.93 12.16 o 10 -13 1 0.06 -15.47 22.64 o -5 -12 1 377.98 348.79 27.34 o -4 -12 1 224.52 191.02 16.97 o -3 -12 1 351.92 362.48 26.43 o -2 -12 1 633.28 673.68 30.24 o -1 -12 1 1755.47 1604.79 41.54 o 0 -12 1 1784.63 1809.03 76.59 o 1 -12 1 1019.49 1111.65 33.40 o 2 -12 1 398.68 406.92 23.24 o 3 -12 1 529.31 478.66 24.82 o 4 -12 1 1298.11 1252.81 35.16 o 5 -12 1 766.27 768.27 29.33 o 6 -12 1 391.39 409.53 26.07 o 7 -12 1 23.41 7.06 18.75 o 8 -12 1 10.13 -10.91 20.03 o 9 -12 1 46.56 20.43 19.95 o 10 -12 1 1.72 6.10 21.45 o 11 -12 1 38.38 20.59 23.49 o -6 -11 1 269.17 285.01 26.71 o -5 -11 1 441.16 431.41 27.05 o -4 -11 1 1165.08 1087.47 36.15 o -3 -11 1 784.63 806.33 31.95 o -2 -11 1 572.03 555.53 27.71 o -1 -11 1 1135.59 1101.28 34.35 o 0 -11 1 1834.06 1804.12 30.91 o 1 -11 1 15.03 13.89 11.59 o 2 -11 1 27.51 -0.75 16.46 o 3 -11 1 1.31 -0.31 15.05 o 4 -11 1 16.68 0.45 17.34 o 5 -11 1 1.80 8.21 14.88 o 6 -11 1 18.79 28.87 9.52 o 7 -11 1 536.36 520.51 26.27 o 8 -11 1 475.84 497.87 26.63 o 9 -11 1 192.71 176.93 16.29 o 10 -11 1 153.05 141.78 14.41 o 11 -11 1 327.09 340.25 27.46 o 12 -11 1 244.93 208.69 20.08 o -7 -10 1 310.02 268.78 26.22 o -6 -10 1 343.65 347.51 26.30 o -5 -10 1 186.05 174.26 15.12 o -4 -10 1 325.33 357.21 24.64 o -3 -10 1 68.54 59.27 9.93 o -2 -10 1 140.45 151.26 12.49 o -1 -10 1 265.46 233.92 20.63 o 0 -10 1 169.16 177.73 10.35 o 1 -10 1 56.98 54.42 8.75 o 2 -10 1 29.76 13.27 15.04 o 3 -10 1 141.94 154.61 12.42 o 4 -10 1 830.65 844.97 27.67 o 5 -10 1 315.96 345.65 20.23 o 6 -10 1 192.43 197.82 19.49 o 7 -10 1 419.84 421.05 24.22 o 8 -10 1 444.49 472.29 24.69 o 9 -10 1 394.53 371.71 26.79 o 10 -10 1 372.33 381.89 27.06 o 11 -10 1 445.85 445.42 29.74 o 12 -10 1 244.03 246.74 19.74 o -8 -9 1 194.72 187.60 16.68 o -7 -9 1 330.98 324.60 26.88 o -6 -9 1 126.09 132.12 11.82 o -5 -9 1 21.68 27.94 9.57 o -4 -9 1 329.63 327.54 21.80 o -3 -9 1 1.18 12.17 10.10 o -2 -9 1 46.67 45.50 8.97 o -1 -9 1 0.46 -14.93 14.93 o 0 -9 1 58.88 46.96 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