#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200292.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_2200292_Fobs loop_ _publ_author_name 'Chantrapromma, Suchada' 'Fun, Hoong-Kun' 'Razak, Ibrahim Abdul' 'Zhang, Qian-Feng' 'Xin, Xinquan' _publ_section_title ; trans-Dichlorobis(3,5-dimethylpyrazole-N)bis(triphenylphosphine-P)ruthenium(II) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m207 _journal_page_last m208 _journal_volume 57 _journal_year 2001 _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 95.603 _cell_angle_gamma 90.000 _cell_length_a 11.6466 _cell_length_b 17.1438 _cell_length_c 10.5361 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.7493 _[local]_cod_data_source_file ci6023Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZQFH4m in P2(1)/c 3/8/99' _shelx_refln_list_code 4 _shelx_f_calc_maximum 263.55 _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 1287.96 1528.30 97.01 o 3 0 0 69460.06 72975.87 4357.14 o 4 0 0 17286.63 16691.61 1002.66 o 5 0 0 17342.63 16818.92 1011.17 o 6 0 0 2414.97 2077.56 133.74 o 7 0 0 1717.40 1695.89 111.85 o 8 0 0 3461.03 3409.29 214.81 o 9 0 0 2264.79 2060.53 135.93 o 10 0 0 2303.19 1587.75 108.56 o 11 0 0 1792.55 1502.34 105.42 o 12 0 0 178.13 158.08 26.59 o 13 0 0 175.90 139.27 26.22 o 2 1 0 1548.23 1614.67 104.78 o 3 1 0 853.09 812.08 50.28 o 4 1 0 1404.67 1356.51 62.77 o 5 1 0 128.84 149.62 16.85 o 6 1 0 107.11 104.40 12.07 o 7 1 0 109.01 124.39 19.33 o 8 1 0 356.66 357.01 23.95 o 9 1 0 132.77 116.81 15.09 o 10 1 0 18.35 14.54 11.31 o 11 1 0 201.19 171.10 18.54 o 12 1 0 73.36 78.65 15.31 o 13 1 0 34.42 23.03 12.55 o 14 1 0 99.85 83.27 18.57 o 15 1 0 15.97 12.26 14.42 o 1 2 0 10952.04 11060.29 308.47 o 2 2 0 674.17 697.64 61.17 o 3 2 0 3.54 13.07 5.61 o 4 2 0 13630.72 14064.10 598.24 o 5 2 0 8606.91 8225.23 717.58 o 6 2 0 1370.82 1103.82 69.95 o 7 2 0 1521.00 1561.34 73.97 o 8 2 0 875.77 828.58 48.19 o 9 2 0 2895.80 2471.70 113.21 o 10 2 0 2578.23 2179.68 85.68 o 11 2 0 949.52 835.62 38.74 o 12 2 0 78.51 49.11 13.32 o 13 2 0 193.56 166.41 20.52 o 14 2 0 674.47 604.32 39.84 o 15 2 0 388.86 350.23 30.26 o 1 3 0 4401.20 4413.15 146.44 o 2 3 0 16757.30 18139.26 470.16 o 3 3 0 7915.04 9070.15 284.35 o 4 3 0 2642.90 2686.27 108.76 o 5 3 0 235.56 207.75 15.58 o 6 3 0 570.52 603.37 36.10 o 7 3 0 828.90 804.41 70.68 o 8 3 0 304.61 266.62 22.77 o 9 3 0 232.91 231.65 16.58 o 10 3 0 194.11 186.43 15.73 o 11 3 0 122.11 122.46 13.72 o 12 3 0 106.94 115.07 16.93 o 13 3 0 236.26 196.43 21.29 o 14 3 0 81.05 62.66 15.88 o 15 3 0 55.14 61.28 26.12 o 0 4 0 683.12 636.40 27.10 o 1 4 0 619.75 706.92 27.43 o 2 4 0 1838.46 2012.79 49.79 o 3 4 0 1215.99 1384.53 60.15 o 4 4 0 882.78 810.86 29.57 o 5 4 0 3340.45 3141.86 102.16 o 6 4 0 918.61 761.35 41.37 o 7 4 0 1.00 8.89 6.85 o 8 4 0 69.82 65.46 10.00 o 9 4 0 728.84 704.41 35.88 o 10 4 0 2166.11 2138.81 89.89 o 11 4 0 121.16 132.02 14.60 o 12 4 0 143.08 122.79 17.23 o 13 4 0 561.69 521.83 35.55 o 14 4 0 531.44 462.49 46.49 o 15 4 0 114.84 128.31 15.62 o 1 5 0 288.04 276.57 11.75 o 2 5 0 1742.35 1832.65 54.89 o 3 5 0 1879.19 2231.34 60.04 o 4 5 0 1180.31 1403.74 45.83 o 5 5 0 2593.26 2757.92 76.45 o 6 5 0 105.70 158.01 15.45 o 7 5 0 18.55 33.72 8.28 o 8 5 0 62.01 67.85 10.10 o 9 5 0 4.07 -1.26 7.28 o 10 5 0 5.33 0.26 11.66 o 11 5 0 5.97 5.47 10.64 o 12 5 0 0.48 -4.18 10.72 o 13 5 0 17.88 35.68 20.43 o 14 5 0 7.90 30.20 11.06 o 15 5 0 1.77 -6.29 10.90 o 0 6 0 785.57 917.54 37.81 o 1 6 0 24.30 35.33 5.08 o 2 6 0 1562.76 1716.63 60.89 o 3 6 0 42.66 44.51 4.83 o 4 6 0 471.07 427.21 13.85 o 5 6 0 6539.08 6633.29 156.99 o 6 6 0 1250.16 1254.24 33.44 o 7 6 0 9.91 18.92 6.20 o 8 6 0 144.06 138.50 9.39 o 9 6 0 1183.05 1054.87 66.95 o 10 6 0 1596.26 1511.81 48.29 o 11 6 0 72.91 55.80 9.71 o 12 6 0 13.53 0.36 7.63 o 13 6 0 482.61 436.88 41.69 o 14 6 0 202.33 171.77 37.72 o 1 7 0 661.96 722.90 22.74 o 2 7 0 0.61 1.71 3.97 o 3 7 0 0.20 3.96 4.27 o 4 7 0 345.92 484.11 21.27 o 5 7 0 40.59 33.32 5.80 o 6 7 0 13.81 18.03 5.19 o 7 7 0 933.33 914.14 28.16 o 8 7 0 72.91 74.39 9.47 o 9 7 0 12.94 29.62 8.95 o 10 7 0 265.44 257.98 19.13 o 11 7 0 473.17 466.70 21.35 o 12 7 0 118.22 133.76 12.76 o 13 7 0 7.26 3.70 9.58 o 14 7 0 69.76 60.48 13.43 o 0 8 0 9160.40 8694.31 319.91 o 1 8 0 1309.49 1279.82 40.12 o 2 8 0 269.98 236.34 10.26 o 3 8 0 2629.23 2530.45 124.40 o 4 8 0 2916.82 2742.85 139.29 o 5 8 0 4201.57 4290.46 124.29 o 6 8 0 3684.45 3837.37 93.37 o 7 8 0 283.60 304.68 15.28 o 8 8 0 878.35 895.29 31.30 o 9 8 0 2517.49 2363.18 71.17 o 10 8 0 1219.44 1167.25 40.30 o 11 8 0 602.98 583.10 25.04 o 12 8 0 113.70 91.64 11.31 o 13 8 0 137.26 130.25 14.47 o 14 8 0 329.39 283.52 24.85 o 1 9 0 324.19 335.15 15.39 o 2 9 0 17.67 17.15 5.18 o 3 9 0 54.91 73.66 6.67 o 4 9 0 220.51 230.48 11.70 o 5 9 0 0.17 9.70 6.22 o 6 9 0 30.86 34.50 7.38 o 7 9 0 748.62 770.11 27.87 o 8 9 0 61.44 70.98 9.73 o 9 9 0 52.02 42.53 9.39 o 10 9 0 180.78 187.06 13.76 o 11 9 0 174.79 182.71 14.17 o 12 9 0 63.69 58.92 11.11 o 13 9 0 7.76 -3.82 10.81 o 14 9 0 25.95 -2.40 13.44 o 0 10 0 13995.87 13243.49 485.32 o 1 10 0 6092.69 5838.03 153.83 o 2 10 0 3553.23 3433.19 92.24 o 3 10 0 2430.57 2382.96 115.60 o 4 10 0 4920.27 4426.66 142.04 o 5 10 0 6345.68 6333.58 202.78 o 6 10 0 2376.70 2403.58 81.44 o 7 10 0 1021.61 1022.89 45.33 o 8 10 0 1126.32 1098.60 37.59 o 9 10 0 1557.31 1527.58 49.38 o 10 10 0 1179.94 1145.95 39.66 o 11 10 0 544.23 534.71 23.92 o 12 10 0 58.92 83.02 14.98 o 13 10 0 57.80 49.26 14.15 o 1 11 0 305.50 326.91 13.52 o 2 11 0 14.97 19.77 6.06 o 3 11 0 58.12 42.48 6.67 o 4 11 0 2.11 3.26 7.34 o 5 11 0 130.18 134.00 12.73 o 6 11 0 6.26 16.05 11.16 o 7 11 0 2.41 6.63 9.67 o 8 11 0 5.82 11.16 10.04 o 9 11 0 5.28 -7.66 8.47 o 10 11 0 60.87 70.22 13.45 o 11 11 0 34.63 24.12 12.11 o 12 11 0 0.04 -6.68 12.25 o 13 11 0 53.41 39.33 13.62 o 0 12 0 9671.56 9477.43 349.96 o 1 12 0 2572.41 2528.63 71.28 o 2 12 0 1547.64 1509.52 43.62 o 3 12 0 1511.34 1555.57 49.63 o 4 12 0 2991.49 2864.82 86.31 o 5 12 0 6903.34 7022.75 224.74 o 6 12 0 1291.61 1374.68 50.49 o 7 12 0 843.61 870.46 40.66 o 8 12 0 1265.45 1229.82 53.96 o 9 12 0 879.86 874.84 41.64 o 10 12 0 1176.09 1155.12 66.75 o 11 12 0 351.34 308.26 30.39 o 12 12 0 55.06 41.11 25.81 o 13 12 0 77.21 60.45 49.89 o 1 13 0 136.57 127.91 9.72 o 2 13 0 25.43 32.23 7.19 o 3 13 0 96.65 89.58 10.00 o 4 13 0 617.90 582.06 23.43 o 5 13 0 46.35 39.41 10.09 o 6 13 0 280.77 276.01 17.21 o 7 13 0 105.32 108.89 17.54 o 8 13 0 138.21 139.23 15.93 o 9 13 0 351.26 354.17 32.41 o 10 13 0 57.88 59.72 20.76 o 11 13 0 31.15 27.23 17.14 o 12 13 0 77.27 67.00 22.78 o 0 14 0 880.33 853.23 42.93 o 1 14 0 1126.73 1093.03 45.29 o 2 14 0 94.84 97.28 10.60 o 3 14 0 3.34 2.70 7.32 o 4 14 0 1457.08 1445.65 47.55 o 5 14 0 1830.55 1792.02 63.66 o 6 14 0 398.84 393.16 20.87 o 7 14 0 95.61 92.99 20.24 o 8 14 0 45.85 52.03 17.69 o 9 14 0 596.82 631.59 44.40 o 10 14 0 628.34 625.79 45.69 o 11 14 0 53.66 44.30 18.75 o 12 14 0 27.71 -4.81 16.45 o 1 15 0 32.53 30.07 9.03 o 2 15 0 54.86 54.41 9.68 o 3 15 0 376.45 365.33 17.77 o 4 15 0 25.25 19.85 8.39 o 5 15 0 2.04 7.32 8.83 o 6 15 0 53.76 46.79 12.92 o 7 15 0 33.89 35.44 17.17 o 8 15 0 99.69 100.93 19.95 o 9 15 0 158.36 160.02 24.43 o 10 15 0 1.27 -1.99 22.20 o 11 15 0 2.71 -2.41 15.85 o 0 16 0 341.85 354.58 29.52 o 1 16 0 217.63 220.48 14.22 o 2 16 0 1.49 -0.46 7.20 o 3 16 0 7.74 -0.45 7.25 o 4 16 0 160.42 159.51 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126.53 o 1 20 0 1308.99 1252.11 58.68 o 2 20 0 387.25 397.02 28.19 o 3 20 0 366.10 366.26 27.29 o 4 20 0 1121.13 1082.44 65.66 o 5 20 0 977.55 995.28 62.84 o 6 20 0 312.20 289.80 33.06 o 7 20 0 168.38 158.86 29.28 o 1 21 0 41.61 53.00 19.85 o 2 21 0 6.12 12.73 13.28 o 3 21 0 41.40 49.02 19.40 o 4 21 0 33.58 31.39 19.80 o 5 21 0 16.85 6.69 24.87 o 6 21 0 6.58 1.78 19.30 o 0 22 0 570.07 503.65 60.60 o 1 22 0 453.80 413.23 37.99 o 2 22 0 179.20 161.95 27.28 o 3 22 0 166.51 134.83 35.37 o 4 22 0 360.86 331.37 34.99 o -15 1 1 306.10 279.59 38.40 o -14 1 1 727.00 636.73 41.21 o -13 1 1 33.14 29.30 12.54 o -12 1 1 0.37 19.27 12.16 o -11 1 1 921.59 799.27 44.14 o -10 1 1 1408.04 1244.62 62.44 o -9 1 1 328.83 299.00 22.21 o -8 1 1 2535.16 2672.71 120.73 o -7 1 1 961.23 993.38 49.44 o -6 1 1 1467.30 1201.85 114.15 o -5 1 1 18341.88 17690.01 751.07 o -4 1 1 22363.57 23502.36 995.71 o -3 1 1 36077.65 40381.22 1706.56 o -2 1 1 385.51 364.58 16.58 o 1 1 1 9374.85 10409.50 453.84 o 2 1 1 47.09 30.27 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444.01 23.03 o 8 2 1 199.09 199.73 14.98 o 9 2 1 13.49 19.02 9.29 o 10 2 1 41.27 35.81 10.72 o 11 2 1 9.27 9.66 14.68 o 12 2 1 50.41 38.68 13.65 o 13 2 1 121.82 111.20 18.03 o 14 2 1 7.21 10.02 12.51 o 15 2 1 6.56 19.16 14.80 o -15 3 1 322.13 300.86 21.12 o -14 3 1 794.81 769.84 35.43 o -13 3 1 183.12 161.74 27.90 o -12 3 1 32.54 22.64 10.92 o -11 3 1 565.37 536.86 33.58 o -10 3 1 1805.48 1654.13 79.96 o -9 3 1 2456.24 2274.23 105.05 o -8 3 1 307.26 323.55 26.17 o -7 3 1 51.09 59.64 10.61 o -6 3 1 4240.15 4231.98 185.16 o -5 3 1 3065.78 2805.75 175.06 o -4 3 1 4127.09 4329.71 132.57 o -3 3 1 7297.97 7929.47 215.61 o -2 3 1 4374.71 4044.91 623.83 o -1 3 1 17847.88 15555.25 852.32 o 0 3 1 4653.60 4178.08 202.81 o 1 3 1 2431.12 1960.17 119.88 o 2 3 1 8267.32 8551.93 267.71 o 3 3 1 1626.94 2139.75 70.37 o 4 3 1 6015.74 6229.29 197.01 o 5 3 1 6184.62 6125.23 194.24 o 6 3 1 1308.00 1262.55 44.31 o 7 3 1 438.47 500.16 28.15 o 8 3 1 107.04 128.67 12.71 o 9 3 1 1826.34 1906.72 109.53 o 10 3 1 2527.71 2279.55 89.73 o 11 3 1 87.58 64.37 13.95 o 12 3 1 36.13 33.68 12.81 o 13 3 1 180.11 148.11 19.83 o 14 3 1 259.82 263.58 25.66 o 15 3 1 249.25 227.98 25.82 o -15 4 1 16.06 18.52 11.87 o -14 4 1 1.09 2.39 13.49 o -13 4 1 2.57 13.07 9.77 o -12 4 1 30.77 20.95 8.22 o -11 4 1 10.82 19.03 12.41 o -10 4 1 88.37 91.16 20.22 o -9 4 1 90.58 92.05 19.28 o -8 4 1 141.13 123.71 18.65 o -7 4 1 1796.10 1752.36 114.46 o -6 4 1 1956.91 2100.65 67.70 o -5 4 1 1251.13 1206.69 36.72 o -4 4 1 385.34 345.66 13.39 o -3 4 1 8593.62 9449.72 256.34 o -2 4 1 1738.60 1979.12 73.19 o -1 4 1 1937.55 1961.23 83.20 o 0 4 1 1451.73 1468.53 67.07 o 1 4 1 970.53 1007.20 30.89 o 2 4 1 1356.84 1568.68 52.48 o 3 4 1 155.99 190.54 10.62 o 4 4 1 230.46 278.75 13.62 o 5 4 1 177.08 207.14 12.18 o 6 4 1 68.14 73.43 8.58 o 7 4 1 99.98 104.55 9.68 o 8 4 1 79.78 75.55 11.15 o 9 4 1 2.93 -4.81 7.93 o 10 4 1 84.75 93.12 12.92 o 11 4 1 2.42 -2.37 7.86 o 12 4 1 6.25 7.31 12.27 o 13 4 1 28.56 21.41 13.16 o 14 4 1 0.55 11.73 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