#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218993.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_2218993_Fobs loop_ _publ_author_name 'Georgieva, Gergana' 'Gencheva, Galina' 'Shivachev, Boris Lubomirov' 'Nikolova, Rosica Petrova' _publ_section_title ; A new monoclinic polymorph of dichloridotetrakis(dimethyl sulfoxide)ruthenium(II) ; _journal_coeditor_code FJ2125 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1023 _journal_volume 64 _journal_year 2008 _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 99.795 _cell_angle_gamma 90.000 _cell_length_a 10.1479 _cell_length_b 10.4626 _cell_length_c 18.4280 _exptl_crystal_F_000 984.00 _reflns_d_resolution_high 0.8115 _[local]_cod_data_source_file fj2125Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a063 in P 21/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 288.22 _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 1 0 0 105.78 113.50 12.30 o 2 0 0 26443.60 24706.00 192.55 o 3 0 0 5836.92 5602.63 115.34 o 4 0 0 8843.63 9061.40 170.09 o 5 0 0 11878.03 11302.14 215.00 o 6 0 0 4467.32 3755.59 143.33 o 7 0 0 7343.73 7148.85 210.69 o 8 0 0 87.49 87.05 45.21 o 9 0 0 29.48 41.52 47.06 o 10 0 0 948.06 879.07 93.20 o 11 0 0 263.88 398.01 62.75 o 12 0 0 508.43 560.11 84.89 o 1 1 0 83070.16 71981.13 5635.38 o 2 1 0 6.73 -1.19 15.53 o 3 1 0 2216.17 2257.49 78.90 o 4 1 0 57.99 88.84 66.75 o 5 1 0 10881.23 10540.14 149.09 o 6 1 0 9605.61 9194.34 154.96 o 7 1 0 2588.36 2588.97 94.59 o 8 1 0 1245.16 1320.57 73.39 o 9 1 0 451.90 465.39 48.60 o 10 1 0 591.17 546.76 53.72 o 11 1 0 583.56 508.77 58.11 o 12 1 0 1354.64 1471.01 101.48 o 0 2 0 8653.51 8740.17 80.80 o 1 2 0 2547.74 2371.05 111.04 o 2 2 0 515.04 541.95 50.44 o 3 2 0 2432.08 2632.56 93.81 o 4 2 0 3353.30 3100.48 96.43 o 5 2 0 1714.06 1725.12 66.22 o 6 2 0 25908.19 23998.13 1237.56 o 7 2 0 4082.71 4145.07 117.99 o 8 2 0 1064.31 1058.99 181.01 o 9 2 0 2640.16 2740.40 225.30 o 10 2 0 958.16 917.01 67.81 o 11 2 0 4709.95 5145.07 176.72 o 12 2 0 15.64 -20.25 49.21 o 1 3 0 12720.19 12217.68 167.02 o 2 3 0 107.52 135.13 23.53 o 3 3 0 9977.98 9755.74 344.19 o 4 3 0 1862.77 1804.57 81.51 o 5 3 0 26278.98 25331.67 511.20 o 6 3 0 5724.07 5905.95 141.80 o 7 3 0 5275.76 5091.50 135.37 o 8 3 0 515.95 547.59 45.95 o 9 3 0 283.30 326.52 43.22 o 10 3 0 4193.71 4227.62 149.33 o 11 3 0 111.77 152.57 42.15 o 0 4 0 11551.16 10383.77 125.06 o 1 4 0 3541.99 3594.30 75.79 o 2 4 0 10494.70 9907.22 358.80 o 3 4 0 3189.42 3134.02 164.56 o 4 4 0 9039.59 9422.05 341.72 o 5 4 0 13015.33 12471.68 569.18 o 6 4 0 3161.69 3215.88 104.15 o 7 4 0 3.17 88.26 35.53 o 8 4 0 1.47 22.45 34.92 o 9 4 0 166.09 120.58 66.75 o 10 4 0 35.84 21.56 51.21 o 11 4 0 2221.01 2031.90 229.30 o 1 5 0 9023.48 8474.94 129.41 o 2 5 0 317.14 308.78 36.76 o 3 5 0 4974.56 4778.91 115.34 o 4 5 0 6787.84 6432.06 132.88 o 5 5 0 2982.83 3109.33 99.61 o 6 5 0 1687.31 1655.55 81.62 o 7 5 0 394.80 431.96 40.46 o 8 5 0 40.16 65.13 38.95 o 9 5 0 103.67 226.35 38.27 o 10 5 0 1260.03 1421.16 91.58 o 11 5 0 163.43 279.98 61.21 o 0 6 0 10476.17 9937.12 160.71 o 1 6 0 867.82 876.61 73.82 o 2 6 0 6896.88 6682.05 153.64 o 3 6 0 18.96 25.27 43.52 o 4 6 0 2730.94 2756.40 127.03 o 5 6 0 1160.69 1092.07 73.04 o 6 6 0 2408.16 2420.78 103.96 o 7 6 0 521.04 466.29 48.08 o 8 6 0 1448.51 1397.14 121.19 o 9 6 0 199.36 228.00 45.26 o 10 6 0 146.37 188.39 42.19 o 1 7 0 11069.34 10006.93 790.03 o 2 7 0 759.80 773.07 51.46 o 3 7 0 1599.35 1571.39 78.40 o 4 7 0 234.62 293.63 33.54 o 5 7 0 1340.76 1396.07 81.63 o 6 7 0 1170.98 1136.22 116.11 o 7 7 0 1774.16 1933.55 100.58 o 8 7 0 495.65 526.31 55.50 o 9 7 0 249.92 221.98 42.08 o 10 7 0 548.72 570.99 103.04 o 0 8 0 5741.01 5240.19 457.22 o 1 8 0 12.75 -44.39 79.20 o 2 8 0 1583.15 1639.41 81.67 o 3 8 0 113.06 74.08 34.14 o 4 8 0 22.40 19.04 40.64 o 5 8 0 700.01 708.44 52.70 o 6 8 0 1297.49 1366.36 89.05 o 7 8 0 1027.06 937.18 70.56 o 8 8 0 440.47 457.08 53.60 o 9 8 0 538.75 528.83 60.49 o 1 9 0 809.92 736.16 69.98 o 2 9 0 30.74 33.54 39.40 o 3 9 0 4.19 32.55 53.06 o 4 9 0 16.98 33.39 36.98 o 5 9 0 844.37 1012.40 70.68 o 6 9 0 256.67 286.43 48.91 o 7 9 0 1323.35 1366.05 88.97 o 8 9 0 783.17 849.43 73.23 o 0 10 0 980.30 976.23 67.75 o 1 10 0 23.46 52.23 27.45 o 2 10 0 398.41 412.19 75.51 o 3 10 0 494.73 562.39 52.84 o 4 10 0 380.76 199.07 51.41 o 5 10 0 91.41 -6.87 63.67 o 6 10 0 956.14 985.34 76.32 o 7 10 0 111.04 108.99 105.50 o 1 11 0 416.68 466.77 53.06 o 2 11 0 554.85 616.14 57.61 o 3 11 0 252.46 292.01 84.59 o 4 11 0 809.99 850.65 69.26 o 5 11 0 125.45 165.81 94.27 o 6 11 0 12.70 15.81 88.89 o 0 12 0 50.57 39.00 43.30 o 1 12 0 21.12 77.51 54.75 o 2 12 0 162.26 141.79 59.47 o 3 12 0 374.35 293.67 57.16 o 4 12 0 367.40 315.63 56.44 o -12 1 1 0.92 -53.00 80.74 o -11 1 1 181.98 147.58 42.50 o -10 1 1 356.23 423.14 50.14 o -9 1 1 645.18 656.76 71.51 o -8 1 1 1264.35 1243.43 72.89 o -7 1 1 5.31 30.44 30.49 o -6 1 1 81.69 58.09 31.83 o -5 1 1 235.50 232.10 24.16 o -4 1 1 2900.62 2766.99 153.48 o -3 1 1 383.13 336.49 23.94 o -2 1 1 4632.27 4512.63 63.29 o -1 1 1 39.63 35.97 10.00 o 0 1 1 1222.96 1122.12 17.37 o 1 1 1 9256.16 9590.58 141.18 o 2 1 1 813.19 853.48 33.82 o 3 1 1 11165.51 10983.10 117.77 o 4 1 1 5222.32 5549.20 302.82 o 5 1 1 9.31 26.04 27.40 o 6 1 1 149.45 203.92 27.84 o 7 1 1 1864.70 1737.81 129.95 o 8 1 1 1109.17 1075.78 71.06 o 9 1 1 315.36 283.66 39.77 o 10 1 1 182.59 203.66 45.06 o 11 1 1 9.97 104.92 37.26 o 12 1 1 0.58 75.95 38.28 o -12 2 1 1.09 55.53 46.32 o -11 2 1 35.16 54.76 54.13 o -10 2 1 253.12 263.16 47.08 o -9 2 1 760.77 829.25 60.09 o -8 2 1 840.79 805.26 62.90 o -7 2 1 342.05 379.28 61.21 o -6 2 1 8.00 3.69 23.49 o -5 2 1 3218.15 2670.85 1805.97 o -4 2 1 3114.06 3094.57 76.53 o -3 2 1 5177.73 5002.02 128.26 o -2 2 1 172.04 136.81 37.37 o -1 2 1 7497.69 7739.81 123.19 o 0 2 1 213.59 215.38 12.96 o 1 2 1 5994.86 5937.42 284.05 o 2 2 1 4729.47 4593.20 73.62 o 3 2 1 2948.11 3128.07 70.35 o 4 2 1 0.14 8.66 24.57 o 5 2 1 196.25 168.78 24.57 o 6 2 1 12444.45 12387.08 300.20 o 7 2 1 44.64 75.73 35.68 o 8 2 1 157.69 231.17 93.51 o 9 2 1 869.40 794.95 55.78 o 10 2 1 216.16 239.26 46.02 o 11 2 1 123.16 47.68 63.59 o 12 2 1 6.89 82.90 39.23 o -12 3 1 49.35 61.21 58.90 o -11 3 1 14.50 117.30 41.24 o -10 3 1 9.70 18.45 61.52 o -9 3 1 530.81 596.66 55.98 o -8 3 1 417.23 463.78 42.30 o -7 3 1 758.74 749.84 113.34 o -6 3 1 279.80 265.15 32.18 o -5 3 1 3354.78 3305.65 93.41 o -4 3 1 2801.77 3011.60 89.20 o -3 3 1 1227.92 1166.44 50.00 o -2 3 1 5419.50 5249.15 89.35 o -1 3 1 1.81 28.57 21.50 o 0 3 1 3431.62 3226.19 83.15 o 1 3 1 367.11 410.21 26.42 o 2 3 1 49.55 56.77 16.76 o 3 3 1 633.32 643.99 50.44 o 4 3 1 332.11 338.22 26.13 o 5 3 1 867.39 856.94 53.52 o 6 3 1 369.53 365.99 31.48 o 7 3 1 2741.84 2710.83 100.88 o 8 3 1 285.13 348.31 40.02 o 9 3 1 916.88 1081.73 65.35 o 10 3 1 936.20 1015.32 69.33 o 11 3 1 47.81 39.56 56.30 o -11 4 1 221.59 249.05 48.91 o -10 4 1 771.63 791.27 60.59 o -9 4 1 176.67 195.98 34.86 o -8 4 1 1029.97 1079.02 125.96 o -7 4 1 0.01 -42.52 42.52 o -6 4 1 3406.60 3163.15 166.09 o -5 4 1 4227.71 4042.79 124.72 o -4 4 1 797.27 757.23 45.11 o -3 4 1 3282.27 3190.16 80.69 o -2 4 1 1982.15 1954.51 61.71 o -1 4 1 4995.39 4963.88 90.98 o 0 4 1 136.95 90.94 16.04 o 1 4 1 735.76 741.52 40.66 o 2 4 1 3801.75 3948.50 85.36 o 3 4 1 0.50 21.82 25.57 o 4 4 1 9780.32 9461.89 149.20 o 5 4 1 2280.07 2338.06 86.74 o 6 4 1 414.76 401.10 36.54 o 7 4 1 1244.72 1169.67 225.77 o 8 4 1 618.17 678.78 50.78 o 9 4 1 2061.93 2236.11 106.36 o 10 4 1 32.67 129.03 71.36 o 11 4 1 273.80 328.15 79.82 o -11 5 1 513.92 595.87 88.58 o -10 5 1 66.53 81.17 50.60 o -9 5 1 383.58 370.03 45.35 o -8 5 1 380.78 473.18 93.66 o -7 5 1 437.45 524.95 44.79 o -6 5 1 3375.26 3247.23 111.46 o -5 5 1 1351.43 1152.47 68.40 o -4 5 1 5502.57 5512.97 122.22 o -3 5 1 35.62 35.16 34.23 o -2 5 1 111.69 186.01 37.06 o -1 5 1 4370.62 4033.66 92.86 o 0 5 1 1073.79 1081.71 36.92 o 1 5 1 1001.74 1192.46 145.03 o 2 5 1 771.81 784.87 48.05 o 3 5 1 4651.66 4681.13 109.50 o 4 5 1 2672.68 2597.77 88.71 o 5 5 1 3162.65 3198.03 143.95 o 6 5 1 3513.56 3352.40 112.97 o 7 5 1 173.31 194.76 38.49 o 8 5 1 1078.00 1069.90 66.88 o 9 5 1 0.82 -18.13 45.23 o 10 5 1 554.55 627.24 58.64 o 11 5 1 726.02 810.35 69.34 o -10 6 1 117.60 132.17 47.98 o -9 6 1 195.24 238.68 72.13 o -8 6 1 2.94 16.00 52.44 o -7 6 1 885.12 854.95 137.64 o -6 6 1 856.61 918.18 64.49 o -5 6 1 2226.56 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o 5 9 1 423.32 494.49 107.65 o 6 9 1 2531.59 2620.08 124.51 o 7 9 1 302.09 347.25 86.43 o 8 9 1 2396.26 2596.76 192.70 o -7 10 1 361.71 448.55 97.04 o -6 10 1 2266.81 2269.74 128.65 o -5 10 1 38.23 93.96 36.69 o -4 10 1 1756.92 1688.51 102.00 o -3 10 1 574.83 580.21 52.95 o -2 10 1 2406.94 2143.52 111.25 o -1 10 1 1659.58 1509.45 90.80 o 0 10 1 481.74 465.70 35.39 o 1 10 1 4233.61 3795.13 399.86 o 2 10 1 1364.93 1243.29 79.56 o 3 10 1 442.80 385.08 48.27 o 4 10 1 1310.80 1240.77 78.84 o 5 10 1 773.59 660.46 507.82 o 6 10 1 621.20 618.90 53.50 o 7 10 1 909.68 943.53 70.94 o -6 11 1 71.50 29.09 52.52 o -5 11 1 833.57 848.51 68.04 o -4 11 1 39.05 66.03 46.75 o -3 11 1 3002.24 2920.43 139.49 o -2 11 1 442.42 445.20 53.49 o -1 11 1 1932.06 1754.88 133.95 o 0 11 1 2694.55 2551.42 94.48 o 1 11 1 409.74 435.41 53.75 o 2 11 1 2585.31 2417.88 163.94 o 3 11 1 1321.63 1208.93 121.80 o 4 11 1 997.61 1212.49 104.73 o 5 11 1 127.69 39.77 62.85 o 6 11 1 615.35 583.68 62.38 o -4 12 1 887.48 975.11 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