#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:24:05 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180860 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/91/2019111.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_2019111_Fobs loop_ _publ_author_name 'Guzei, Ilia A.' 'Dolinar, Brian S.' 'Khumalo, Nozipho' 'Darkwa, James' _publ_section_title ; Positional and compositional disorder in a ruthenium(II) piano-stool complex ; _journal_coeditor_code WQ3041 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 847 _journal_page_last 850 _journal_volume 69 _journal_year 2013 _cell_angle_alpha 90.000 _cell_angle_beta 106.316 _cell_angle_gamma 90.000 _cell_length_a 15.6531 _cell_length_b 8.7619 _cell_length_c 17.4895 _exptl_crystal_F_000 1263.64 _reflns_d_resolution_high 0.8094 _cod_data_source_file wq3041Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DARKWA151 IN P2(1)/N' _shelx_refln_list_code 4 _shelx_f_calc_maximum 327.36 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 34883.30 36193.12 507.13 o 4 0 0 15410.56 16006.79 191.44 o 6 0 0 3459.56 3305.73 64.98 o 8 0 0 17179.20 17376.90 211.62 o 10 0 0 12931.14 12610.90 173.35 o 12 0 0 1376.61 1402.96 47.31 o 14 0 0 188.53 297.99 38.72 o 16 0 0 195.25 178.78 32.28 o 18 0 0 2608.70 2799.32 82.79 o 1 1 0 38050.76 37925.00 376.89 o 2 1 0 5013.32 5068.52 54.69 o 3 1 0 695.90 924.83 17.02 o 4 1 0 21406.41 22271.58 194.12 o 5 1 0 1577.09 1753.92 27.98 o 6 1 0 12058.65 12406.64 128.08 o 7 1 0 823.93 770.53 23.40 o 8 1 0 2031.39 2102.64 38.01 o 9 1 0 9885.52 10152.01 105.61 o 10 1 0 201.16 171.04 19.95 o 11 1 0 1748.73 1733.83 47.64 o 12 1 0 65.57 95.97 17.15 o 13 1 0 405.53 453.41 25.30 o 14 1 0 2011.00 1987.96 50.88 o 15 1 0 861.01 871.00 40.98 o 16 1 0 391.33 408.32 35.36 o 17 1 0 657.24 601.88 31.18 o 18 1 0 127.54 110.47 15.44 o 0 2 0 3127.24 3382.92 57.20 o 1 2 0 25812.23 27522.41 261.25 o 2 2 0 30075.40 31271.03 295.86 o 3 2 0 16637.94 17514.96 159.26 o 4 2 0 3352.55 3972.93 59.71 o 5 2 0 26130.39 26201.39 224.57 o 6 2 0 43.75 23.62 11.31 o 7 2 0 2630.66 2647.48 39.34 o 8 2 0 481.15 459.15 21.12 o 9 2 0 555.14 570.08 25.32 o 10 2 0 3161.80 3342.91 58.41 o 11 2 0 1276.69 1289.24 47.81 o 12 2 0 337.26 330.68 20.66 o 13 2 0 4367.96 4302.70 65.72 o 14 2 0 93.47 125.08 22.39 o 15 2 0 4374.89 4256.43 85.86 o 16 2 0 712.54 714.62 36.84 o 17 2 0 1301.82 1359.15 53.00 o 18 2 0 422.44 452.81 24.15 o 1 3 0 211.69 220.12 14.61 o 2 3 0 2919.44 3048.53 44.86 o 3 3 0 7895.66 8393.89 89.23 o 4 3 0 25310.80 24772.49 204.44 o 5 3 0 241.16 178.31 14.14 o 6 3 0 10166.28 10460.74 99.86 o 7 3 0 2755.00 2922.72 45.72 o 8 3 0 761.51 705.17 26.93 o 9 3 0 11.54 13.42 16.90 o 10 3 0 4749.08 4712.76 80.17 o 11 3 0 785.30 852.06 31.86 o 12 3 0 1857.04 1702.17 48.88 o 13 3 0 96.51 96.40 24.58 o 14 3 0 14524.61 14267.79 164.48 o 15 3 0 16.90 39.24 24.35 o 16 3 0 2332.34 2316.62 71.46 o 17 3 0 464.29 448.41 40.17 o 0 4 0 3402.16 3272.13 71.48 o 1 4 0 5402.46 5626.77 61.00 o 2 4 0 4413.95 4350.63 48.84 o 3 4 0 81.04 114.19 15.23 o 4 4 0 48.92 55.86 14.28 o 5 4 0 6258.12 5912.24 77.99 o 6 4 0 2581.27 2572.37 47.02 o 7 4 0 141.15 221.58 20.45 o 8 4 0 9291.11 9469.75 115.95 o 9 4 0 27.42 16.64 25.01 o 10 4 0 3601.35 3553.58 62.31 o 11 4 0 916.66 1015.44 45.93 o 12 4 0 2471.97 2317.26 54.13 o 13 4 0 1498.77 1477.70 44.09 o 14 4 0 91.63 121.67 23.91 o 15 4 0 100.30 134.95 24.92 o 16 4 0 1957.68 2116.37 96.24 o 17 4 0 104.48 51.67 36.06 o 1 5 0 6899.85 6907.66 84.28 o 2 5 0 1512.95 1717.89 41.90 o 3 5 0 13685.10 13443.42 136.68 o 4 5 0 899.15 858.33 31.15 o 5 5 0 641.88 706.90 33.46 o 6 5 0 11.08 37.05 17.13 o 7 5 0 765.33 743.53 33.83 o 8 5 0 687.00 736.93 50.75 o 9 5 0 5293.28 5109.30 73.57 o 10 5 0 49.86 22.01 19.03 o 11 5 0 405.63 445.83 29.61 o 12 5 0 104.15 116.26 21.71 o 13 5 0 582.57 613.55 33.51 o 14 5 0 533.03 451.06 41.55 o 15 5 0 957.67 1032.75 54.19 o 16 5 0 834.89 771.29 63.67 o 0 6 0 24035.11 23362.48 308.78 o 1 6 0 516.01 576.72 27.37 o 2 6 0 4406.05 4440.77 90.91 o 3 6 0 2099.22 1946.86 43.46 o 4 6 0 4612.28 4767.51 75.87 o 5 6 0 28.17 34.11 19.23 o 6 6 0 912.85 868.35 30.04 o 7 6 0 809.54 810.97 34.17 o 8 6 0 1431.39 1376.33 41.18 o 9 6 0 3.40 22.63 19.04 o 10 6 0 1093.65 1081.68 40.12 o 11 6 0 7.02 9.96 19.05 o 12 6 0 1201.21 1280.82 43.62 o 13 6 0 561.32 569.97 35.75 o 14 6 0 216.74 277.07 89.50 o 1 7 0 264.76 305.76 20.58 o 2 7 0 4504.37 4339.98 58.14 o 3 7 0 2054.73 2118.63 38.17 o 4 7 0 7353.58 7125.43 102.68 o 5 7 0 909.04 867.86 34.28 o 6 7 0 9856.24 9515.80 123.24 o 7 7 0 1498.16 1459.53 42.25 o 8 7 0 1720.11 1739.42 45.86 o 9 7 0 1055.87 1104.69 44.76 o 10 7 0 161.63 138.27 23.46 o 11 7 0 873.13 946.52 36.71 o 12 7 0 997.11 1195.91 55.29 o 13 7 0 1282.59 1335.71 88.03 o 0 8 0 3521.42 3448.84 85.19 o 1 8 0 1590.64 1513.06 43.81 o 2 8 0 1605.96 1658.88 41.73 o 3 8 0 5105.42 4870.01 74.18 o 4 8 0 106.11 125.41 22.10 o 5 8 0 5576.84 5780.65 133.15 o 6 8 0 2629.54 2547.54 66.30 o 7 8 0 1073.21 1075.55 50.23 o 8 8 0 15.91 5.72 26.40 o 9 8 0 89.84 98.33 42.04 o 10 8 0 45.21 48.04 21.81 o 11 8 0 1084.31 1045.87 58.48 o 12 8 0 2.63 9.95 34.06 o 1 9 0 3069.30 3235.15 68.07 o 2 9 0 1152.94 1234.82 49.02 o 3 9 0 198.46 183.74 29.80 o 4 9 0 3530.78 3351.11 87.73 o 5 9 0 51.40 73.07 25.07 o 6 9 0 403.18 375.51 32.25 o 7 9 0 544.52 507.56 33.53 o 8 9 0 284.19 443.55 32.29 o 9 9 0 1008.67 1075.86 45.19 o 10 9 0 644.99 459.55 51.83 o 0 10 0 5152.43 5325.47 122.67 o 1 10 0 6.74 13.87 21.27 o 2 10 0 2196.28 2324.53 53.91 o 3 10 0 0.34 -8.00 21.85 o 4 10 0 89.30 36.92 25.68 o 5 10 0 210.27 199.50 27.92 o 6 10 0 502.55 483.54 33.16 o 7 10 0 365.65 323.33 35.70 o -17 0 1 3399.45 3355.48 105.86 o -15 0 1 10334.48 10568.72 203.57 o -13 0 1 10807.79 10256.06 161.51 o -11 0 1 2071.52 2302.83 91.45 o -9 0 1 1116.52 1277.87 45.97 o -7 0 1 9483.77 9477.44 115.04 o -5 0 1 14993.88 15412.53 191.65 o -1 0 1 114.54 101.30 12.53 o 1 0 1 32212.63 33662.16 578.00 o 3 0 1 161.35 246.12 16.10 o 5 0 1 9121.08 8814.69 122.39 o 7 0 1 18462.51 18778.34 248.02 o 9 0 1 1093.45 969.86 42.86 o 11 0 1 12014.54 12099.79 188.44 o 13 0 1 12169.16 11686.19 166.94 o 15 0 1 5413.48 5278.32 127.38 o 17 0 1 692.15 717.76 51.19 o -18 1 1 682.62 624.79 46.54 o -17 1 1 18.51 10.22 17.76 o -16 1 1 1782.01 1648.12 49.17 o -15 1 1 535.31 478.31 26.48 o -14 1 1 6164.55 5874.00 76.05 o -13 1 1 908.75 843.48 31.45 o -12 1 1 306.78 360.40 26.18 o -11 1 1 1790.36 1761.48 53.97 o -10 1 1 457.27 469.88 27.82 o -9 1 1 10172.07 10059.45 106.93 o -8 1 1 6524.91 6215.87 62.78 o -7 1 1 1475.35 1565.15 32.60 o -6 1 1 13079.10 14068.98 118.87 o -5 1 1 31.53 34.86 9.46 o -4 1 1 60032.52 60852.83 478.92 o -3 1 1 1263.41 1232.38 21.26 o -2 1 1 1750.17 1919.36 26.03 o -1 1 1 3641.61 3793.45 42.69 o 0 1 1 3270.07 3683.36 44.81 o 1 1 1 18828.43 19095.68 194.61 o 2 1 1 48864.05 50013.50 503.41 o 3 1 1 17116.81 17863.56 195.82 o 4 1 1 7235.30 7557.38 83.78 o 5 1 1 4700.43 5104.34 68.35 o 6 1 1 6597.07 6412.98 70.55 o 7 1 1 17755.38 18165.40 170.66 o 8 1 1 4636.60 4686.19 56.99 o 9 1 1 6702.47 7048.83 80.66 o 10 1 1 1070.88 1169.39 36.40 o 11 1 1 1611.86 1536.87 50.11 o 12 1 1 2705.10 2533.59 43.48 o 13 1 1 122.79 171.04 19.47 o 14 1 1 3106.43 3215.09 63.07 o 15 1 1 546.66 610.30 39.08 o 16 1 1 721.99 695.82 37.03 o 17 1 1 330.18 325.73 24.11 o 18 1 1 86.83 93.33 17.69 o -18 2 1 2931.82 2883.84 50.23 o -17 2 1 7.96 25.28 17.79 o -16 2 1 123.85 100.27 22.75 o -15 2 1 54.14 83.89 19.30 o -14 2 1 63.71 45.81 26.73 o -13 2 1 18.72 20.50 17.60 o -12 2 1 9622.39 9565.81 92.09 o -11 2 1 2184.39 2209.91 57.12 o -10 2 1 15006.97 14869.86 154.94 o -9 2 1 960.29 1110.54 32.55 o -8 2 1 14847.12 14929.87 128.08 o -7 2 1 376.86 385.49 20.91 o -6 2 1 5114.42 5674.20 62.38 o -5 2 1 3816.50 3790.18 50.88 o -4 2 1 6351.50 6592.10 64.52 o -3 2 1 4309.94 4373.92 45.96 o -2 2 1 18283.87 19332.88 189.26 o -1 2 1 3248.37 3119.28 42.41 o 0 2 1 54791.84 56288.64 541.36 o 1 2 1 17100.62 17841.92 174.69 o 2 2 1 1456.87 1407.93 23.77 o 3 2 1 4329.49 3989.56 53.70 o 4 2 1 266.45 218.37 22.55 o 5 2 1 2415.95 2536.01 41.13 o 6 2 1 6052.72 6226.59 64.34 o 7 2 1 1779.94 1929.87 35.18 o 8 2 1 27787.44 28108.94 229.46 o 9 2 1 795.87 794.25 29.19 o 10 2 1 18583.76 18350.25 193.61 o 11 2 1 109.15 99.77 23.80 o 12 2 1 2334.44 2291.19 63.41 o 13 2 1 519.77 541.34 43.11 o 14 2 1 12.07 25.74 24.08 o 15 2 1 35.98 69.55 28.11 o 16 2 1 1471.24 1526.19 58.44 o 17 2 1 249.97 290.03 28.11 o -18 3 1 200.01 191.26 38.40 o -17 3 1 500.23 477.69 32.07 o -16 3 1 854.76 771.89 36.92 o -15 3 1 253.09 245.82 24.07 o -14 3 1 203.99 228.99 28.37 o -13 3 1 1334.59 1432.23 69.27 o -12 3 1 2.74 3.69 16.55 o -11 3 1 1803.70 1713.31 48.79 o -10 3 1 613.27 614.95 32.43 o -9 3 1 19075.50 19263.57 177.44 o -8 3 1 2961.10 3149.91 49.33 o -7 3 1 3533.94 3740.20 49.18 o -6 3 1 7987.11 8120.46 86.00 o -5 3 1 571.85 593.03 22.64 o -4 3 1 32.48 45.10 12.89 o -3 3 1 23632.27 23349.17 211.99 o -2 3 1 1362.08 1548.28 29.63 o -1 3 1 20341.58 20893.59 198.32 o 0 3 1 281.82 309.43 17.50 o 1 3 1 14678.69 14474.89 135.83 o 2 3 1 629.18 690.74 26.07 o 3 3 1 3400.81 3441.04 49.84 o 4 3 1 2372.78 2347.92 35.84 o 5 3 1 1397.86 1591.91 33.35 o 6 3 1 120.01 146.18 14.38 o 7 3 1 2276.85 2160.33 41.94 o 8 3 1 2.78 7.70 15.27 o 9 3 1 2059.58 1901.52 47.55 o 10 3 1 514.47 520.87 32.22 o 11 3 1 3334.80 3156.60 58.57 o 12 3 1 381.38 337.34 26.47 o 13 3 1 582.51 609.25 32.06 o 14 3 1 826.65 747.25 37.11 o 15 3 1 874.79 872.20 51.29 o 16 3 1 146.31 162.67 26.07 o 17 3 1 781.77 795.36 33.57 o -17 4 1 345.38 387.08 47.41 o -16 4 1 6.23 -25.06 26.28 o -15 4 1 1977.07 1958.90 54.00 o -14 4 1 1.06 -11.67 20.11 o -13 4 1 593.37 570.52 30.71 o -12 4 1 922.54 920.35 34.85 o -11 4 1 634.15 622.74 28.17 o -10 4 1 568.68 628.24 34.60 o -9 4 1 37.34 53.14 23.50 o -8 4 1 6294.15 6346.88 95.72 o -7 4 1 9971.42 9687.14 123.55 o -6 4 1 877.42 921.87 29.87 o -5 4 1 3908.29 3918.63 57.15 o -4 4 1 183.06 215.45 19.01 o -3 4 1 4528.37 3940.45 58.28 o -2 4 1 1946.44 1764.75 33.38 o -1 4 1 980.10 1188.58 27.45 o 0 4 1 6897.35 6945.94 70.46 o 1 4 1 10821.76 10760.13 97.95 o 2 4 1 655.79 663.69 23.53 o 3 4 1 3028.68 3216.70 49.15 o 4 4 1 428.98 435.79 21.77 o 5 4 1 27392.21 27681.94 242.97 o 6 4 1 958.90 866.57 30.94 o 7 4 1 1388.17 1353.45 42.28 o 8 4 1 1176.91 1230.62 42.89 o 9 4 1 63.15 60.67 22.92 o 10 4 1 2565.32 2661.67 56.25 o 11 4 1 251.14 297.61 26.65 o 12 4 1 81.67 94.64 21.39 o 13 4 1 539.72 522.32 29.24 o 14 4 1 22.78 11.04 25.20 o 15 4 1 989.34 1061.70 46.39 o 16 4 1 1136.17 1110.65 62.40 o -16 5 1 1669.82 1670.89 72.50 o -15 5 1 4.63 59.13 28.07 o -14 5 1 4198.96 4284.39 86.41 o -13 5 1 89.02 40.53 25.46 o -12 5 1 6046.19 5596.92 119.44 o -11 5 1 29.03 29.14 19.98 o -10 5 1 1525.34 1507.22 43.23 o -9 5 1 396.49 433.65 24.46 o -8 5 1 747.26 646.87 37.57 o -7 5 1 1237.81 1374.61 46.18 o -6 5 1 14700.58 14308.38 154.43 o -5 5 1 2145.50 2262.68 51.58 o -4 5 1 23017.49 22162.71 194.92 o -3 5 1 605.95 576.59 29.93 o -2 5 1 2789.36 2950.65 53.06 o -1 5 1 4838.83 4780.30 62.75 o 0 5 1 413.17 461.33 20.64 o 1 5 1 1437.72 1526.02 36.53 o 2 5 1 9928.51 9819.40 103.03 o 3 5 1 2026.97 2077.31 58.73 o 4 5 1 25409.61 25058.08 224.83 o 5 5 1 2.86 -1.72 15.31 o 6 5 1 6647.70 6515.36 103.03 o 7 5 1 2421.72 2546.96 61.43 o 8 5 1 9.20 6.19 22.62 o 9 5 1 1869.83 1758.30 49.92 o 10 5 1 384.90 403.88 26.45 o 11 5 1 128.62 121.38 25.35 o 12 5 1 3454.77 3443.76 58.78 o 13 5 1 1.01 -27.62 28.25 o 14 5 1 5841.24 5707.26 93.92 o 15 5 1 81.35 89.76 21.87 o -15 6 1 1332.21 1541.30 63.68 o -14 6 1 120.04 104.28 34.92 o -13 6 1 2978.32 2926.71 70.40 o -12 6 1 934.11 864.00 38.28 o -11 6 1 2023.80 2055.50 47.18 o -10 6 1 2048.32 2144.29 48.51 o -9 6 1 25.43 17.95 18.32 o -8 6 1 3681.49 3665.13 60.92 o -7 6 1 4187.45 4139.85 56.47 o -6 6 1 1710.49 1596.91 55.36 o -5 6 1 4090.64 4233.65 82.22 o -4 6 1 685.52 769.15 34.67 o -3 6 1 1797.73 1867.00 47.41 o -2 6 1 881.36 859.70 33.32 o -1 6 1 236.64 267.81 24.22 o 0 6 1 2471.06 2488.83 75.52 o 1 6 1 2366.96 2285.75 47.42 o 2 6 1 18.20 31.98 15.75 o 3 6 1 140.34 149.65 20.34 o 4 6 1 807.47 827.01 36.03 o 5 6 1 4779.46 4831.16 77.90 o 6 6 1 380.09 437.55 24.76 o 7 6 1 16.07 2.33 16.80 o 8 6 1 3576.28 3596.85 61.51 o 9 6 1 722.30 726.28 34.33 o 10 6 1 1353.23 1276.96 43.86 o 11 6 1 2484.35 2490.51 53.43 o 12 6 1 124.62 147.73 21.50 o 13 6 1 4609.07 4688.01 106.09 o 14 6 1 0.55 28.82 24.10 o -13 7 1 1128.64 1224.61 182.97 o -12 7 1 25.62 27.20 37.40 o -11 7 1 4273.31 4292.47 83.05 o -10 7 1 0.00 14.91 20.30 o -9 7 1 5830.82 5607.12 78.45 o -8 7 1 2473.78 2477.14 55.44 o -7 7 1 2531.94 2524.52 53.46 o -6 7 1 158.66 220.69 23.25 o -5 7 1 24.19 6.83 16.25 o -4 7 1 1922.65 1921.25 38.98 o -3 7 1 344.19 352.61 22.45 o -2 7 1 710.74 756.00 28.30 o -1 7 1 3758.71 3721.58 50.64 o 0 7 1 466.56 498.28 30.33 o 1 7 1 143.49 139.64 20.93 o 2 7 1 1216.72 1184.10 51.05 o 3 7 1 387.80 419.32 24.20 o 4 7 1 866.34 855.38 32.04 o 5 7 1 2587.64 2548.86 49.56 o 6 7 1 2280.19 2376.59 48.63 o 7 7 1 5282.36 5080.87 74.15 o 8 7 1 5.70 0.00 18.26 o 9 7 1 6630.02 6549.25 86.16 o 10 7 1 76.35 64.46 20.60 o 11 7 1 2563.87 2612.90 60.06 o 12 7 1 242.63 239.85 25.26 o 13 7 1 531.29 551.49 71.76 o -12 8 1 4376.72 4318.81 112.37 o -11 8 1 258.35 275.32 25.65 o -10 8 1 4593.65 4477.96 90.81 o -9 8 1 3.50 20.45 23.15 o -8 8 1 1940.77 2012.91 61.54 o -7 8 1 32.31 81.61 23.98 o -6 8 1 5.34 23.29 24.12 o -5 8 1 3.63 37.33 24.04 o -4 8 1 6018.55 5897.75 104.59 o -3 8 1 196.19 203.65 24.87 o -2 8 1 7462.71 7452.00 93.57 o -1 8 1 21.31 9.74 16.69 o 0 8 1 5950.53 5684.04 72.74 o 1 8 1 8.29 25.03 17.74 o 2 8 1 1837.65 1927.70 47.47 o 3 8 1 426.18 409.89 27.64 o 4 8 1 550.62 585.08 30.52 o 5 8 1 1223.30 1148.12 39.13 o 6 8 1 511.19 475.16 29.01 o 7 8 1 110.03 103.28 21.56 o 8 8 1 3137.88 2998.97 67.29 o 9 8 1 448.64 536.30 42.77 o 10 8 1 3229.58 3263.91 68.79 o 11 8 1 101.33 135.71 26.65 o 12 8 1 1801.99 1868.61 91.02 o -10 9 1 119.42 151.28 28.91 o -9 9 1 639.69 581.39 29.57 o -8 9 1 303.17 281.23 26.96 o 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