#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/08/2200848.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_2200848_Fobs loop_ _publ_author_name 'Chandra, Manish' 'Pandey, D. Shankar' 'Puerta, M. Carmen' 'Valerga, Pedro' _publ_section_title ; A p-cymene-ruthenium(II)--DMSO complex, [(\h^6^-C~10~H~14~)RuCl~2~(DMSO)] ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m28 _journal_page_last m29 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 106.850 _cell_angle_beta 94.395 _cell_angle_gamma 99.697 _cell_length_a 7.8522 _cell_length_b 9.4124 _cell_length_c 10.9151 _exptl_crystal_F_000 388.00 _reflns_d_resolution_high 0.8415 _[local]_cod_data_source_file cf6137Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'E [(p-Cy)Ru(Cl)2(DMSO)] in space group P-1 (no.2, triclinic system)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 137.85 _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 1 0 0 2114.56 2229.25 19.48 o 2 0 0 5584.22 5608.16 42.65 o 3 0 0 2866.52 2769.99 37.40 o 4 0 0 2212.31 2157.84 32.01 o 5 0 0 1355.68 1301.96 18.57 o 6 0 0 157.07 162.83 6.95 o 7 0 0 2197.88 2134.21 29.41 o 8 0 0 845.25 824.13 17.59 o 9 0 0 87.58 95.76 8.18 o -9 1 0 135.30 141.60 9.74 o -8 1 0 544.38 538.47 14.41 o -7 1 0 68.38 72.19 5.32 o -6 1 0 1737.52 1642.35 24.22 o -5 1 0 10.46 20.58 2.99 o -4 1 0 6385.45 6334.58 66.03 o -3 1 0 8091.23 7832.15 63.17 o -2 1 0 1376.43 1294.75 18.05 o -1 1 0 18516.39 16960.48 58.63 o 0 1 0 768.09 904.11 12.08 o 1 1 0 12125.67 13470.82 55.25 o 2 1 0 974.60 1105.11 15.13 o 3 1 0 4052.65 4069.10 47.39 o 4 1 0 5330.16 5224.98 62.39 o 5 1 0 22.81 23.96 3.44 o 6 1 0 1366.49 1283.72 18.57 o 7 1 0 1161.25 1130.43 17.66 o 8 1 0 1.93 6.10 6.75 o -9 2 0 305.46 294.75 12.40 o -8 2 0 2.20 5.71 6.49 o -7 2 0 1433.21 1417.98 21.36 o -6 2 0 106.79 84.72 5.71 o -5 2 0 1572.20 1410.77 20.52 o -4 2 0 1541.97 1468.88 21.03 o -3 2 0 200.44 192.63 5.00 o -2 2 0 1911.57 1733.70 22.53 o -1 2 0 36.91 41.62 2.86 o 0 2 0 3485.73 3716.50 32.72 o 1 2 0 2384.53 2759.87 31.55 o 2 2 0 358.30 403.43 6.10 o 3 2 0 3921.50 3947.43 50.19 o 4 2 0 598.55 561.71 9.28 o 5 2 0 668.77 640.53 10.91 o 6 2 0 264.62 253.85 8.63 o 7 2 0 224.44 207.95 9.02 o 8 2 0 415.50 417.39 13.76 o -9 3 0 78.08 71.74 7.53 o -8 3 0 168.92 163.74 8.89 o -7 3 0 0.56 4.87 10.13 o -6 3 0 735.29 641.37 13.50 o -5 3 0 623.25 620.86 10.45 o -4 3 0 82.96 79.08 4.09 o -3 3 0 4033.28 3782.85 49.54 o -2 3 0 2966.03 2932.43 39.28 o -1 3 0 276.40 278.97 5.00 o 0 3 0 76.76 72.39 3.38 o 1 3 0 75.93 88.42 3.77 o 2 3 0 4039.39 4591.14 52.39 o 3 3 0 227.64 224.57 5.91 o 4 3 0 641.46 672.34 10.58 o 5 3 0 950.34 976.05 14.74 o 6 3 0 31.37 32.92 6.56 o 7 3 0 631.64 599.04 15.00 o 8 3 0 56.78 58.82 7.79 o -9 4 0 45.90 59.92 7.47 o -8 4 0 61.36 66.22 6.23 o -7 4 0 515.47 535.09 12.66 o -6 4 0 893.19 810.95 15.13 o -5 4 0 958.29 953.84 13.57 o -4 4 0 511.57 502.63 9.15 o -3 4 0 914.71 849.90 11.82 o -2 4 0 153.16 145.75 4.67 o -1 4 0 536.01 500.49 7.47 o 0 4 0 1187.09 1237.88 16.81 o 1 4 0 2780.61 3073.77 36.29 o 2 4 0 3762.93 4151.61 56.35 o 3 4 0 13.57 12.98 4.54 o 4 4 0 742.65 771.02 12.53 o 5 4 0 634.50 606.83 12.40 o 6 4 0 680.79 677.14 14.41 o 7 4 0 33.34 32.92 6.82 o -8 5 0 0.22 6.17 12.72 o -7 5 0 436.10 453.68 11.95 o -6 5 0 319.90 314.94 9.54 o -5 5 0 21.85 14.54 4.03 o -4 5 0 170.28 188.99 6.30 o -3 5 0 1408.61 1393.18 18.63 o -2 5 0 3910.91 3852.39 50.38 o -1 5 0 295.34 268.85 6.43 o 0 5 0 1591.27 1569.96 23.44 o 1 5 0 3229.63 3547.64 43.95 o 2 5 0 312.95 338.57 7.73 o 3 5 0 668.56 713.50 11.62 o 4 5 0 8.86 4.48 9.09 o 5 5 0 1526.96 1586.58 22.53 o 6 5 0 867.32 777.38 17.33 o 7 5 0 656.06 570.93 16.62 o -8 6 0 192.33 196.07 10.65 o -7 6 0 9.64 8.50 6.23 o -6 6 0 373.14 406.87 10.97 o -5 6 0 462.35 397.39 11.49 o -4 6 0 121.40 104.01 6.23 o -3 6 0 1577.73 1548.99 21.81 o -2 6 0 1185.22 1158.61 15.78 o -1 6 0 523.90 555.93 9.87 o 0 6 0 1172.03 1167.38 16.10 o 1 6 0 36.52 29.73 3.96 o 2 6 0 1437.27 1449.66 20.84 o 3 6 0 0.08 4.48 7.79 o 4 6 0 2130.59 2156.41 31.10 o 5 6 0 1594.67 1547.04 22.85 o 6 6 0 48.22 41.68 7.34 o -8 7 0 49.02 45.64 7.40 o -7 7 0 65.59 66.16 7.27 o -6 7 0 454.14 447.84 12.72 o -5 7 0 16.67 25.38 4.48 o -4 7 0 506.40 431.48 12.08 o -3 7 0 576.50 499.58 12.40 o -2 7 0 732.84 632.48 13.24 o -1 7 0 2124.65 1868.67 27.33 o 0 7 0 96.26 93.03 5.84 o 1 7 0 1841.25 1654.69 23.50 o 2 7 0 158.45 148.28 7.34 o 3 7 0 1366.19 1369.16 19.48 o 4 7 0 995.80 990.40 18.70 o 5 7 0 63.45 50.77 7.66 o -7 8 0 157.67 188.02 10.26 o -6 8 0 98.84 97.64 8.05 o -5 8 0 1550.86 1645.86 24.22 o -4 8 0 238.64 254.43 9.28 o -3 8 0 223.05 229.31 8.70 o -2 8 0 1221.38 1208.28 17.59 o -1 8 0 216.06 224.05 8.38 o 0 8 0 999.61 1038.05 16.43 o 1 8 0 47.05 52.20 5.78 o 2 8 0 1461.53 1475.43 20.91 o 3 8 0 1110.60 1141.80 20.26 o 4 8 0 141.33 144.00 9.28 o -6 9 0 504.14 550.03 15.84 o -5 9 0 96.21 87.26 8.38 o -4 9 0 146.27 144.19 8.70 o -3 9 0 36.20 45.38 6.62 o -2 9 0 370.56 375.19 12.08 o -1 9 0 1081.86 1133.49 19.67 o 0 9 0 49.44 63.88 6.49 o 1 9 0 576.46 589.76 15.65 o 2 9 0 1036.81 1000.78 20.19 o 3 9 0 18.29 25.64 8.25 o -4 10 0 155.54 186.52 10.39 o -3 10 0 137.95 129.26 9.15 o -2 10 0 686.40 690.06 17.53 o -1 10 0 116.31 110.82 8.57 o 0 10 0 92.44 101.73 8.38 o 1 10 0 212.48 217.36 11.04 o -1 -10 1 88.66 95.18 10.91 o 0 -10 1 543.73 531.98 21.94 o 1 -10 1 615.33 660.59 23.24 o 2 -10 1 23.02 22.72 9.02 o 3 -10 1 408.65 434.07 20.26 o 4 -10 1 98.84 103.29 12.01 o 5 -10 1 132.12 148.87 14.48 o -3 -9 1 514.50 534.64 22.14 o -2 -9 1 158.43 142.51 12.92 o -1 -9 1 474.10 511.72 19.35 o 0 -9 1 992.20 999.62 25.00 o 1 -9 1 0.00 5.39 14.80 o 2 -9 1 1094.86 1111.22 26.10 o 3 -9 1 241.12 256.44 13.37 o 4 -9 1 249.41 269.04 14.54 o 5 -9 1 420.93 476.53 20.13 o 6 -9 1 7.52 10.06 17.40 o -4 -8 1 371.94 395.64 18.05 o -3 -8 1 260.76 244.63 14.54 o -2 -8 1 1233.81 1244.11 26.62 o -1 -8 1 2323.14 2273.33 44.34 o 0 -8 1 202.13 199.51 10.78 o 1 -8 1 2567.87 2561.27 52.98 o 2 -8 1 327.39 351.56 14.48 o 3 -8 1 669.42 653.19 18.63 o 4 -8 1 277.32 318.90 14.28 o 5 -8 1 214.14 200.68 12.98 o 6 -8 1 650.58 730.58 23.76 o 7 -8 1 34.25 10.06 23.96 o -5 -7 1 1145.35 1129.53 29.60 o -4 -7 1 414.10 428.81 17.72 o -3 -7 1 824.14 824.84 20.97 o -2 -7 1 3031.97 3037.93 63.82 o -1 -7 1 93.03 107.12 8.05 o 0 -7 1 472.66 472.57 14.09 o 1 -7 1 7.97 3.90 15.65 o 2 -7 1 3945.05 3764.09 76.41 o 3 -7 1 256.78 232.03 11.36 o 4 -7 1 203.91 185.94 10.32 o 5 -7 1 948.85 1009.68 23.11 o 6 -7 1 108.92 108.10 9.80 o 7 -7 1 12.92 6.10 7.99 o 8 -7 1 44.26 48.89 10.39 o -6 -6 1 806.14 765.05 25.51 o -5 -6 1 617.13 608.39 20.91 o -4 -6 1 167.04 164.71 10.26 o -3 -6 1 513.44 506.85 15.13 o -2 -6 1 10.71 12.66 5.32 o -1 -6 1 502.38 471.86 13.11 o 0 -6 1 6.67 15.65 3.83 o 1 -6 1 1326.55 1259.44 26.03 o 2 -6 1 2152.02 2159.46 45.25 o 3 -6 1 80.42 74.27 7.27 o 4 -6 1 33.92 43.17 6.04 o 5 -6 1 277.49 298.64 13.05 o 6 -6 1 34.83 42.65 7.40 o 7 -6 1 12.45 5.71 18.76 o 8 -6 1 19.80 25.64 8.05 o -7 -5 1 130.81 124.98 13.05 o -6 -5 1 709.12 745.38 22.85 o -5 -5 1 125.61 142.89 9.54 o -4 -5 1 458.67 459.72 14.61 o -3 -5 1 144.43 178.73 9.28 o -2 -5 1 829.73 913.33 19.15 o -1 -5 1 1518.82 1511.79 29.86 o 0 -5 1 2.24 2.66 3.77 o 1 -5 1 1713.28 1791.48 36.49 o 2 -5 1 786.36 812.25 16.17 o 3 -5 1 470.79 414.14 11.56 o 4 -5 1 526.92 511.46 13.76 o 5 -5 1 158.79 163.99 9.48 o 6 -5 1 845.81 770.76 20.45 o 7 -5 1 94.14 102.97 9.02 o 8 -5 1 180.55 194.70 13.70 o -7 -4 1 1107.92 1041.75 27.79 o -6 -4 1 69.49 86.54 8.57 o -5 -4 1 776.51 787.58 18.89 o -4 -4 1 981.02 959.10 19.15 o -3 -4 1 76.60 67.20 6.04 o -2 -4 1 1969.17 2391.36 47.91 o -1 -4 1 821.11 956.31 18.57 o 0 -4 1 6537.82 6972.57 87.71 o 1 -4 1 1092.30 1121.41 22.98 o 2 -4 1 217.86 193.34 7.21 o 3 -4 1 3638.19 3652.75 59.40 o 4 -4 1 0.02 3.05 9.48 o 5 -4 1 1042.92 1030.45 20.13 o 6 -4 1 670.32 590.08 17.98 o 7 -4 1 353.64 378.76 15.00 o 8 -4 1 314.87 334.29 17.01 o 9 -4 1 90.53 77.19 12.34 o -8 -3 1 735.93 730.97 24.87 o -7 -3 1 509.95 485.10 19.09 o -6 -3 1 368.79 369.74 13.89 o -5 -3 1 213.29 227.16 10.13 o -4 -3 1 1017.39 1090.64 22.66 o -3 -3 1 5750.77 6081.31 93.55 o -2 -3 1 458.39 468.48 10.06 o -1 -3 1 14431.02 15700.85 119.65 o 0 -3 1 8461.85 8792.10 84.59 o 1 -3 1 8.87 1.56 9.41 o 2 -3 1 1055.08 969.69 18.76 o 3 -3 1 60.47 69.40 5.52 o 4 -3 1 4900.33 4777.60 87.19 o 5 -3 1 428.30 442.64 12.92 o 6 -3 1 1644.94 1433.04 29.09 o 7 -3 1 2962.05 3060.00 61.87 o 8 -3 1 114.97 122.51 10.91 o 9 -3 1 380.48 398.69 20.58 o -8 -2 1 5.83 9.54 18.31 o -7 -2 1 1035.02 1031.10 24.48 o -6 -2 1 142.59 131.14 9.09 o -5 -2 1 2365.23 2370.46 49.02 o -4 -2 1 7988.80 7874.61 112.58 o -3 -2 1 1167.22 1115.70 21.88 o -2 -2 1 3470.30 3403.12 56.55 o -1 -2 1 1552.02 1602.75 27.59 o 0 -2 1 4563.13 4410.92 49.67 o 1 -2 1 2854.76 2555.03 40.84 o 2 -2 1 3089.43 3130.90 52.33 o 3 -2 1 12166.06 11452.18 115.04 o 4 -2 1 2836.45 2844.14 53.30 o 5 -2 1 1724.74 1616.38 32.07 o 6 -2 1 1945.84 1566.00 31.94 o 7 -2 1 10.76 4.87 15.84 o 8 -2 1 457.95 443.68 19.22 o 9 -2 1 86.69 65.83 11.95 o -8 -1 1 1180.54 1172.18 29.60 o -7 -1 1 360.24 357.85 15.45 o -6 -1 1 423.73 373.76 14.35 o -5 -1 1 1581.88 1387.20 28.11 o -4 -1 1 446.80 494.32 11.82 o -3 -1 1 1660.17 1598.01 30.25 o -2 -1 1 315.97 253.20 6.36 o -1 -1 1 2463.49 2388.64 35.06 o 0 -1 1 19001.61 17980.62 75.76 o 1 -1 1 739.47 700.00 13.83 o 2 -1 1 6993.05 7169.42 72.71 o 3 -1 1 3344.34 3498.23 61.29 o 4 -1 1 408.18 420.57 10.65 o 5 -1 1 378.05 392.59 11.49 o 6 -1 1 652.78 655.65 16.94 o 7 -1 1 1485.18 1493.42 28.76 o 8 -1 1 87.08 85.96 10.65 o 9 -1 1 339.98 341.04 18.83 o -9 0 1 374.71 368.11 18.96 o -8 0 1 116.85 141.14 11.62 o -7 0 1 695.10 644.81 18.83 o -6 0 1 1156.93 1090.12 22.33 o -5 0 1 73.72 65.90 5.84 o -4 0 1 4643.33 4232.44 78.04 o -3 0 1 3137.80 3038.00 55.25 o -2 0 1 60.02 50.83 4.22 o -1 0 1 8727.04 7629.33 54.34 o 0 0 1 28.31 28.83 2.66 o 1 0 1 13366.28 15799.67 80.96 o 2 0 1 2198.76 2418.05 42.85 o 3 0 1 762.65 827.83 16.43 o 4 0 1 3462.04 3438.50 57.65 o 5 0 1 347.97 339.68 11.17 o 6 0 1 2149.96 2127.45 39.99 o 7 0 1 369.44 357.85 15.26 o 8 0 1 80.29 71.74 10.45 o -9 1 1 104.27 115.50 12.01 o -8 1 1 489.48 499.13 19.61 o -7 1 1 1578.09 1573.40 32.40 o -6 1 1 175.46 172.30 9.48 o -5 1 1 409.41 396.74 11.62 o -4 1 1 33.53 34.08 4.41 o -3 1 1 4119.96 3816.55 63.30 o -2 1 1 2056.41 1839.33 30.97 o -1 1 1 46.52 47.65 3.83 o 0 1 1 11185.04 13508.28 73.88 o 1 1 1 3016.03 3989.70 48.11 o 2 1 1 0.81 1.62 9.35 o 3 1 1 3238.21 3532.12 64.01 o 4 1 1 19.91 26.75 4.48 o 5 1 1 1762.04 1698.12 32.07 o 6 1 1 4.84 4.41 14.54 o 7 1 1 562.71 562.56 18.24 o 8 1 1 381.63 349.35 18.05 o -9 2 1 0.09 16.04 6.49 o -8 2 1 105.54 99.66 10.26 o -7 2 1 0.96 4.80 15.78 o -6 2 1 56.41 69.01 7.21 o -5 2 1 15.42 19.54 4.48 o -4 2 1 1882.47 1752.46 32.53 o -3 2 1 6573.07 6077.35 84.40 o -2 2 1 3306.15 2996.51 53.63 o -1 2 1 350.22 324.35 7.01 o 0 2 1 682.51 834.00 17.72 o 1 2 1 138.81 178.34 5.71 o 2 2 1 634.09 733.04 14.48 o 3 2 1 324.54 379.67 10.13 o 4 2 1 3591.94 3819.21 66.35 o 5 2 1 911.20 845.88 18.70 o 6 2 1 70.53 64.34 7.79 o 7 2 1 575.52 577.75 20.45 o 8 2 1 162.06 166.53 13.18 o -9 3 1 0.33 6.75 19.02 o -8 3 1 12.95 17.46 7.08 o -7 3 1 487.04 516.59 17.14 o -6 3 1 613.60 592.61 17.53 o -5 3 1 307.48 289.17 10.97 o -4 3 1 2767.54 2476.48 47.07 o -3 3 1 2179.94 2030.52 43.56 o -2 3 1 411.06 415.31 9.93 o -1 3 1 16.53 15.71 3.90 o 0 3 1 2024.82 2510.89 49.99 o 1 3 1 1139.68 1195.81 23.37 o 2 3 1 226.32 251.19 8.50 o 3 3 1 2160.53 2350.07 43.76 o 4 3 1 2448.42 2662.74 51.42 o 5 3 1 882.50 817.18 19.48 o 6 3 1 229.44 222.56 11.88 o 7 3 1 17.94 15.19 23.37 o -9 4 1 125.20 132.70 13.83 o -8 4 1 18.74 8.76 7.66 o -7 4 1 615.67 607.55 19.28 o -6 4 1 62.94 59.40 7.60 o -5 4 1 440.73 428.17 13.37 o -4 4 1 958.64 876.91 17.53 o -3 4 1 1391.37 1253.46 24.35 o -2 4 1 1071.61 993.19 19.41 o -1 4 1 198.37 183.80 7.60 o 0 4 1 1329.44 1201.59 23.24 o 1 4 1 3337.70 3689.24 72.26 o 2 4 1 19.36 20.26 4.67 o 3 4 1 1851.61 2032.67 40.06 o 4 4 1 239.90 261.57 11.43 o 5 4 1 867.69 910.35 21.68 o 6 4 1 486.24 476.86 18.31 o 7 4 1 1149.40 1048.70 29.80 o -8 5 1 289.05 324.42 16.94 o -7 5 1 5.08 5.39 15.19 o -6 5 1 1351.75 1226.72 25.32 o -5 5 1 1243.88 981.50 25.06 o -4 5 1 98.57 101.08 7.53 o -3 5 1 1663.20 1572.10 31.55 o -2 5 1 4.69 13.11 4.54 o -1 5 1 2979.97 3028.06 58.17 o 0 5 1 2320.98 2493.03 52.46 o 1 5 1 817.03 801.67 16.75 o 2 5 1 4361.98 4972.17 99.20 o 3 5 1 27.26 30.45 5.84 o 4 5 1 2081.99 2051.82 41.42 o 5 5 1 883.99 896.52 23.18 o 6 5 1 842.69 740.51 25.25 o -8 6 1 5.19 6.62 18.57 o -7 6 1 384.47 382.33 17.79 o -6 6 1 592.08 614.10 18.76 o -5 6 1 428.33 270.92 16.88 o -4 6 1 462.03 373.89 16.56 o -3 6 1 277.36 298.71 11.43 o -2 6 1 4853.08 4933.87 82.39 o -1 6 1 1466.27 1561.78 32.59 o 0 6 1 1315.42 1364.81 27.07 o 1 6 1 2738.28 2913.34 56.74 o 2 6 1 56.71 53.95 6.62 o 3 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