#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/32/2013228.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_2013228_Fobs loop_ _publ_author_name 'Harada, Tomoko' 'Wada, Satoko' 'Yuge, Hidetaka' 'Miyamoto, Takeshi Ken' _publ_section_title ; The trans influence of the pyridine ligand on ruthenium(II)--porphyrin--carbene complexes ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m37 _journal_page_last m39 _journal_volume 59 _journal_year 2003 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.872 _cell_angle_gamma 90.000 _cell_length_a 15.8059 _cell_length_b 16.6172 _cell_length_c 20.6441 _exptl_crystal_F_000 2216.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file tr1046Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title '[Ru(ttp){C(COPh)2}(py)]' _shelx_refln_list_code 4 _shelx_f_calc_maximum 837.54 _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+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x, y, -z-1/2' '-x+1/2, -y+1/2, -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 35159.37 44640.97 335.53 o 4 0 0 16318.16 19472.41 350.69 o 6 0 0 30924.13 32081.56 488.14 o 8 0 0 10874.51 9913.36 370.32 o 10 0 0 5234.60 5074.39 343.22 o 12 0 0 7716.27 6743.52 452.93 o 14 0 0 4185.34 4396.93 430.73 o 16 0 0 2235.51 2317.56 255.49 o 18 0 0 1047.95 240.55 472.99 o 20 0 0 1024.29 569.47 485.58 o 3 1 0 3002.44 2297.71 210.03 o 5 1 0 18234.58 17529.44 366.05 o 7 1 0 27606.18 27606.72 504.15 o 9 1 0 18187.00 17958.88 477.26 o 11 1 0 1952.41 1762.83 194.02 o 13 1 0 1148.88 1386.74 210.03 o 15 1 0 3645.23 3190.33 316.75 o 17 1 0 519.99 668.29 226.46 o 19 1 0 210.48 319.52 298.61 o 2 2 0 1223.87 779.28 109.71 o 4 2 0 675.64 483.02 137.24 o 6 2 0 1336.97 1272.97 138.74 o 8 2 0 294.64 530.62 146.42 o 10 2 0 154.04 -278.97 303.52 o 12 2 0 301.51 445.03 197.86 o 14 2 0 136.66 393.38 335.32 o 16 2 0 55.03 -410.24 410.24 o 18 2 0 88.00 278.33 291.56 o 20 2 0 23.26 585.47 248.66 o 1 3 0 61554.43 64345.82 476.19 o 3 3 0 232.86 569.89 130.20 o 5 3 0 11459.82 11175.66 334.25 o 7 3 0 6677.87 5999.67 316.11 o 9 3 0 6389.32 6282.70 353.03 o 11 3 0 1263.56 1318.22 192.31 o 13 3 0 1472.46 1423.02 220.70 o 15 3 0 3524.66 3344.01 328.49 o 17 3 0 512.38 500.95 407.89 o 19 3 0 248.47 344.92 399.35 o 0 4 0 701469.94 754803.69 1684.28 o 2 4 0 931.13 1077.25 139.16 o 4 4 0 12806.23 12035.41 347.91 o 6 4 0 122.20 102.88 218.14 o 8 4 0 5275.02 5521.98 345.56 o 10 4 0 3212.13 3473.15 242.90 o 12 4 0 572.26 482.38 366.05 o 14 4 0 1473.38 1381.83 221.13 o 16 4 0 1375.26 1410.00 240.76 o 18 4 0 220.11 556.66 384.84 o 20 4 0 444.66 205.55 494.55 o 1 5 0 38806.93 40812.66 501.80 o 3 5 0 69.82 83.67 220.91 o 5 5 0 5.72 -234.79 234.79 o 7 5 0 932.46 1037.12 147.92 o 9 5 0 249.17 402.13 277.69 o 11 5 0 662.56 363.71 340.23 o 13 5 0 805.17 395.51 372.67 o 15 5 0 505.28 234.15 392.74 o 17 5 0 24.76 357.73 382.92 o 19 5 0 94.43 166.70 456.13 o 0 6 0 45684.86 48797.98 576.30 o 2 6 0 20976.22 24691.73 441.61 o 4 6 0 50.98 -151.97 230.09 o 6 6 0 1592.23 1294.75 151.33 o 8 6 0 564.53 311.41 290.71 o 10 6 0 2106.79 1938.92 206.19 o 12 6 0 3881.10 3319.47 299.67 o 14 6 0 901.93 813.00 225.61 o 16 6 0 47.80 350.47 395.94 o 18 6 0 242.87 251.65 309.28 o 1 7 0 88340.27 90167.09 812.58 o 3 7 0 26152.22 26668.43 499.67 o 5 7 0 26358.37 26922.21 541.72 o 7 7 0 4788.84 4825.95 343.22 o 9 7 0 3872.51 3530.13 265.52 o 11 7 0 1589.77 1851.83 222.41 o 13 7 0 1914.52 2035.61 228.81 o 15 7 0 3319.28 3208.05 279.40 o 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0 198.68 235.64 460.82 o 4 20 0 358.19 174.60 465.52 o 6 20 0 61.96 92.63 422.40 o 1 21 0 348.63 85.80 510.98 o 3 21 0 495.81 144.71 488.78 o -19 1 1 356.25 522.08 405.97 o -17 1 1 1124.49 1702.42 245.46 o -15 1 1 4770.47 4250.50 329.34 o -13 1 1 2817.29 3370.48 285.37 o -11 1 1 973.23 908.84 183.77 o -9 1 1 5685.67 5734.57 358.37 o -7 1 1 15307.15 16229.78 407.04 o -5 1 1 8629.30 7837.41 288.57 o -3 1 1 7812.54 5983.02 244.39 o 3 1 1 5619.63 4605.46 235.85 o 5 1 1 170.91 -42.48 226.68 o 7 1 1 2231.84 2005.72 175.88 o 9 1 1 9090.48 8220.97 389.32 o 11 1 1 2990.35 3016.59 253.14 o 13 1 1 405.65 807.46 205.33 o 15 1 1 609.14 488.78 224.33 o 17 1 1 671.06 1045.23 233.72 o 19 1 1 845.54 1057.18 258.05 o -20 2 1 470.57 860.18 275.98 o -18 2 1 329.30 37.35 458.69 o -16 2 1 2916.20 2651.39 262.53 o -14 2 1 3622.33 3757.45 285.59 o -12 2 1 80.75 -359.22 359.22 o -10 2 1 4819.78 4971.52 344.50 o -8 2 1 13390.58 13554.91 410.66 o -6 2 1 19515.43 20089.26 417.92 o -4 2 1 18762.25 21298.41 378.22 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