#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/87/2228702.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_2228702_Fobs loop_ _publ_author_name 'Hirotsu, Masakazu' 'Yogi, Akira' 'Kinoshita, Isamu' _publ_section_title ; (\h^6^-Benzene){2-[2-(tert-butylsulfanyl)phenyl]pyridine-\k^2^N,S}chloridoruthenium(II) hexafluoridophosphate ; _journal_coeditor_code FJ2364 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m63 _journal_volume 67 _journal_year 2011 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.758 _cell_angle_gamma 90.000 _cell_length_a 16.6383 _cell_length_b 10.5589 _cell_length_c 14.3267 _exptl_crystal_F_000 1208.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file fj2364Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ru-btppy' _shelx_refln_list_code 4 _shelx_f_calc_maximum 229.26 _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' 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 4 0 -18 3121.98 3229.44 331.05 o 6 0 -18 3626.44 3316.47 127.58 o 8 0 -18 530.71 594.52 86.96 o 10 0 -18 1725.26 1692.93 190.26 o 12 0 -18 1879.89 1795.76 222.75 o 3 1 -18 1158.45 1133.26 67.37 o 5 1 -18 1594.60 1525.98 93.94 o 7 1 -18 902.23 941.76 154.00 o 9 1 -18 866.34 852.62 73.18 o 11 1 -18 1479.20 1532.78 111.80 o 4 2 -18 67.86 128.40 60.19 o 6 2 -18 74.38 127.93 77.04 o 8 2 -18 73.66 172.72 61.79 o 10 2 -18 59.46 153.62 53.41 o 5 3 -18 1171.24 1115.25 97.71 o 7 3 -18 510.89 413.76 60.30 o 9 3 -18 618.72 548.17 79.21 o -1 1 -17 218.79 136.33 74.25 o 1 1 -17 133.34 110.81 56.02 o 3 1 -17 1964.48 1735.56 65.18 o 5 1 -17 875.32 844.52 59.18 o 7 1 -17 384.35 349.19 50.66 o 9 1 -17 743.15 921.78 96.41 o 11 1 -17 1875.23 1936.14 103.17 o 13 1 -17 386.49 165.75 111.60 o 0 2 -17 328.19 181.54 54.87 o 2 2 -17 1326.91 1313.71 123.30 o 4 2 -17 2379.20 2318.61 99.42 o 6 2 -17 1774.86 1798.77 102.98 o 8 2 -17 1216.56 1239.07 94.56 o 10 2 -17 3156.89 3192.23 203.81 o 12 2 -17 2037.04 1607.75 354.61 o 14 2 -17 906.17 437.97 113.18 o 1 3 -17 880.55 618.07 150.80 o 3 3 -17 598.45 573.32 64.13 o 5 3 -17 1433.96 1600.96 104.96 o 7 3 -17 934.82 832.98 99.54 o 9 3 -17 986.26 841.61 69.45 o 11 3 -17 1002.03 866.01 118.95 o 13 3 -17 761.75 1149.90 192.34 o 2 4 -17 291.86 275.31 53.48 o 4 4 -17 120.83 152.68 48.32 o 6 4 -17 100.23 103.74 71.31 o 8 4 -17 178.58 92.93 46.87 o 10 4 -17 75.95 162.35 117.58 o 12 4 -17 0.80 95.36 106.48 o 5 5 -17 528.99 539.08 96.09 o 7 5 -17 54.72 179.37 61.90 o 9 5 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283.00 277.41 42.76 o 7 3 -16 130.42 161.08 34.37 o 9 3 -16 557.56 591.04 206.49 o 11 3 -16 920.01 950.03 112.40 o 13 3 -16 100.90 168.02 79.42 o 15 3 -16 689.55 567.63 124.38 o 0 4 -16 332.48 222.72 51.22 o 2 4 -16 1367.08 1312.43 76.42 o 4 4 -16 1370.26 1428.54 144.23 o 6 4 -16 987.39 1019.37 99.79 o 8 4 -16 357.25 304.94 46.47 o 10 4 -16 2163.90 2071.97 141.01 o 12 4 -16 1065.85 1268.16 153.07 o 14 4 -16 752.60 709.56 155.18 o 1 5 -16 1301.91 1225.37 76.20 o 3 5 -16 1227.41 1133.48 145.45 o 5 5 -16 1698.91 2050.96 112.52 o 7 5 -16 728.10 714.29 166.53 o 9 5 -16 1230.52 1431.61 138.46 o 11 5 -16 799.27 654.61 99.88 o 13 5 -16 817.93 1083.70 186.35 o 2 6 -16 511.05 520.72 90.54 o 4 6 -16 378.15 433.94 97.11 o 6 6 -16 544.06 656.67 84.38 o 8 6 -16 744.27 888.06 101.11 o 10 6 -16 240.34 226.68 62.32 o -5 1 -15 1139.17 958.69 124.83 o -3 1 -15 669.75 756.12 112.02 o -1 1 -15 1104.43 1095.74 62.61 o 1 1 -15 350.46 493.47 59.28 o 3 1 -15 1775.24 1549.40 82.67 o 5 1 -15 200.30 171.76 33.86 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1372.91 1473.52 62.44 o 8 4 -15 313.08 275.10 51.67 o 10 4 -15 500.22 408.85 100.72 o 12 4 -15 414.04 384.16 88.84 o 14 4 -15 452.60 300.96 121.61 o 16 4 -15 35.45 146.14 117.97 o -1 5 -15 113.29 174.17 63.49 o 1 5 -15 110.69 151.39 57.78 o 3 5 -15 556.63 480.01 94.10 o 5 5 -15 296.54 261.87 43.01 o 7 5 -15 187.05 213.89 48.20 o 9 5 -15 9.92 25.86 103.07 o 11 5 -15 191.75 156.11 56.91 o 13 5 -15 47.17 163.52 144.95 o 15 5 -15 549.36 431.04 158.25 o 0 6 -15 420.36 535.59 225.50 o 2 6 -15 1874.91 1969.08 105.72 o 4 6 -15 1623.63 1542.39 102.41 o 6 6 -15 612.55 723.95 88.38 o 8 6 -15 688.89 554.18 158.72 o 10 6 -15 1581.27 1818.04 159.32 o 12 6 -15 596.25 738.78 158.16 o 1 7 -15 1304.71 1151.45 110.90 o 3 7 -15 1193.88 1448.30 193.50 o 5 7 -15 1438.31 1283.67 97.49 o 7 7 -15 1167.54 1313.80 106.87 o 9 7 -15 1169.78 1131.12 92.43 o 11 7 -15 1035.65 1083.21 111.55 o 6 8 -15 781.94 725.65 109.67 o 8 8 -15 431.45 597.25 118.82 o -6 0 -14 2401.81 2279.41 206.25 o -2 0 -14 1554.89 1489.15 84.02 o 0 0 -14 4400.45 3743.84 254.69 o 2 0 -14 3510.44 4497.56 230.63 o 4 0 -14 4111.10 4549.39 120.71 o 6 0 -14 615.36 874.45 80.01 o 8 0 -14 3689.43 3233.43 121.40 o 10 0 -14 1986.11 2159.04 227.08 o -7 1 -14 992.56 929.10 119.21 o -5 1 -14 1826.56 1837.21 137.81 o -3 1 -14 1736.71 1992.93 180.20 o -1 1 -14 953.87 853.06 49.42 o 1 1 -14 2089.46 2259.18 75.18 o 3 1 -14 2721.02 2702.21 87.35 o 5 1 -14 1636.82 1539.06 58.53 o 7 1 -14 2081.81 2398.29 86.70 o 9 1 -14 1808.13 1574.16 56.94 o 11 1 -14 960.97 953.25 104.50 o 13 1 -14 192.19 218.18 86.17 o 15 1 -14 958.49 651.63 111.62 o 17 1 -14 495.19 570.06 160.26 o -6 2 -14 43.83 249.73 124.21 o -4 2 -14 262.93 360.93 120.47 o -2 2 -14 82.05 77.75 28.45 o 0 2 -14 335.71 252.60 46.63 o 2 2 -14 54.75 85.66 48.77 o 4 2 -14 800.26 781.29 52.11 o 6 2 -14 608.01 708.98 46.92 o 8 2 -14 241.17 216.69 33.11 o 10 2 -14 167.48 157.00 28.51 o 12 2 -14 210.43 137.10 81.51 o 16 2 -14 98.55 122.35 131.02 o 18 2 -14 87.67 117.45 135.27 o -5 3 -14 1807.07 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