#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/68/2236834.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_2236834_Fobs loop_ _publ_author_name 'Kozlowska, Mariana' 'Rodziewicz, Pawel' 'Brus, Diana Malgorzata' 'Czyrko, Justyna' 'Brzezinski, Krzysztof' _publ_section_title ; Tris(1,10-phenanthroline-\k^2^N,N')ruthenium(II) bis(perchlorate) ; _journal_coeditor_code BX2430 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1570 _journal_page_last m1571 _journal_volume 68 _journal_year 2012 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.219 _cell_angle_gamma 90.000 _cell_length_a 35.4079 _cell_length_b 16.1063 _cell_length_c 12.0565 _exptl_crystal_F_000 3392.00 _reflns_d_resolution_high 0.7998 _[local]_cod_data_source_file bx2430Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1169.97 _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' '-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 6 0 0 458.46 115.69 28.48 o 8 0 0 268738.88 275301.97 1237.83 o 10 0 0 1069.37 1457.35 68.13 o 12 0 0 482.90 1010.37 102.07 o 14 0 0 4571.17 5388.55 154.09 o 16 0 0 83573.51 86648.99 711.58 o 18 0 0 36829.38 38157.49 462.93 o 20 0 0 21105.87 13223.06 10498.02 o 22 0 0 5789.14 6209.48 444.05 o 24 0 0 24460.92 24958.08 386.36 o 26 0 0 41244.07 43696.41 506.42 o 28 0 0 15576.89 17581.74 465.74 o 30 0 0 5230.48 5797.12 243.51 o 32 0 0 613.78 552.57 86.92 o 34 0 0 10137.42 10008.44 407.58 o 36 0 0 678.18 795.55 112.26 o 38 0 0 1341.22 1469.44 153.28 o 40 0 0 2114.32 1852.77 176.63 o 42 0 0 9765.90 9583.30 596.23 o 5 1 0 12407.56 16113.23 146.21 o 7 1 0 31951.66 38425.88 211.32 o 9 1 0 496.07 263.50 21.64 o 11 1 0 14949.59 17342.77 163.26 o 13 1 0 10428.12 12421.98 141.47 o 15 1 0 1382.30 1800.25 59.61 o 17 1 0 3142.60 5481.20 109.04 o 19 1 0 0.85 47.10 22.68 o 21 1 0 5417.23 6995.27 179.60 o 23 1 0 2491.49 3680.28 114.52 o 25 1 0 957.73 590.48 60.43 o 27 1 0 6701.11 8211.11 172.90 o 29 1 0 5060.73 5864.58 145.95 o 31 1 0 214.96 514.18 53.38 o 33 1 0 1816.76 1487.78 90.22 o 35 1 0 366.49 471.89 63.17 o 37 1 0 1160.30 1191.78 103.52 o 39 1 0 2.03 91.30 60.37 o 41 1 0 449.50 231.07 64.82 o 43 1 0 291.56 252.49 76.09 o 2 2 0 15947.57 4522.17 83.84 o 4 2 0 251039.38 229636.61 738.28 o 6 2 0 5095.03 7246.48 80.90 o 8 2 0 3906.24 4797.65 72.61 o 10 2 0 62.90 178.25 17.16 o 12 2 0 142198.69 157646.98 454.33 o 14 2 0 21981.94 18378.58 177.83 o 16 2 0 12805.86 12243.22 147.42 o 18 2 0 12094.73 11566.55 217.82 o 20 2 0 52590.85 53381.07 396.57 o 22 2 0 19338.74 21156.23 267.57 o 24 2 0 10537.34 11020.14 174.78 o 26 2 0 805.79 494.94 39.55 o 28 2 0 12558.79 13407.23 233.37 o 30 2 0 4687.21 4538.63 142.96 o 32 2 0 3808.73 4053.87 140.30 o 34 2 0 411.54 432.24 54.57 o 36 2 0 2782.34 2542.80 132.23 o 38 2 0 6762.75 6690.15 241.98 o 40 2 0 4920.25 4621.05 233.08 o 42 2 0 3139.03 2725.50 190.07 o 1 3 0 526.08 923.30 41.90 o 3 3 0 6574.90 9550.17 143.32 o 5 3 0 73632.62 69890.98 385.23 o 7 3 0 12236.59 15959.17 138.15 o 9 3 0 44486.52 41621.84 334.83 o 11 3 0 22661.00 22809.71 285.88 o 13 3 0 871.97 318.38 25.98 o 15 3 0 1408.04 2161.02 65.01 o 17 3 0 766.87 597.07 85.70 o 19 3 0 5586.65 5596.42 123.61 o 21 3 0 4461.51 3985.49 113.95 o 23 3 0 754.54 529.18 42.88 o 25 3 0 19370.30 19761.98 265.26 o 27 3 0 1918.89 1818.63 94.49 o 29 3 0 283.40 192.14 39.02 o 31 3 0 804.37 1078.11 101.28 o 33 3 0 2099.83 2053.95 114.12 o 35 3 0 888.84 612.24 77.97 o 37 3 0 6656.29 6733.40 239.54 o 39 3 0 172.96 244.14 69.68 o 41 3 0 3868.03 3511.24 248.88 o 0 4 0 41788.72 40456.14 601.57 o 2 4 0 69779.96 64121.43 400.97 o 4 4 0 7239.71 5073.72 115.60 o 6 4 0 10247.48 6339.20 124.27 o 8 4 0 30216.66 21946.80 180.87 o 10 4 0 7137.71 9367.92 109.61 o 12 4 0 1370.41 2042.04 50.48 o 14 4 0 642.67 287.96 26.34 o 16 4 0 20652.20 19350.78 208.62 o 18 4 0 5058.53 5383.47 137.17 o 20 4 0 33486.51 35581.39 326.46 o 22 4 0 3202.09 2755.67 98.36 o 24 4 0 6757.96 7701.64 178.19 o 26 4 0 8210.71 8648.13 197.88 o 28 4 0 15132.61 16134.13 279.93 o 30 4 0 1201.67 1228.14 84.28 o 32 4 0 1714.77 1674.50 101.41 o 34 4 0 2171.71 1905.18 125.09 o 36 4 0 4918.83 4954.28 237.11 o 38 4 0 2390.81 2254.28 169.82 o 40 4 0 586.42 595.98 105.16 o 42 4 0 4466.30 4251.83 339.81 o 1 5 0 4396.13 3736.75 123.23 o 3 5 0 14320.22 10597.77 167.65 o 5 5 0 20466.16 19329.22 235.57 o 7 5 0 125.83 79.01 17.51 o 9 5 0 4634.14 6559.67 122.78 o 11 5 0 7088.23 9627.87 137.34 o 13 5 0 11838.23 6213.09 91.43 o 15 5 0 485.34 66.56 17.30 o 17 5 0 19027.94 21732.69 206.82 o 19 5 0 4840.66 5709.98 117.47 o 21 5 0 84690.89 94930.43 611.24 o 23 5 0 10.78 33.04 31.15 o 25 5 0 16466.70 14935.42 255.18 o 27 5 0 91.90 103.67 34.91 o 29 5 0 16976.00 18932.23 311.71 o 31 5 0 1958.42 1692.39 131.43 o 33 5 0 548.59 436.28 78.94 o 35 5 0 1135.45 1068.47 115.31 o 37 5 0 8081.21 8350.87 313.43 o 39 5 0 675.19 608.45 104.30 o 41 5 0 3267.78 3761.33 262.79 o 0 6 0 558.76 67.78 45.10 o 2 6 0 2860.63 705.82 62.68 o 4 6 0 21661.91 15562.14 223.80 o 6 6 0 41.70 863.49 51.31 o 8 6 0 6875.06 9381.66 187.58 o 10 6 0 11516.99 10185.97 165.73 o 12 6 0 2821.04 4044.03 121.42 o 14 6 0 1679.25 1828.16 52.95 o 16 6 0 52.32 11.88 14.27 o 18 6 0 199.31 237.16 28.07 o 20 6 0 309.73 224.46 36.73 o 22 6 0 1.67 14.51 26.11 o 24 6 0 6939.93 8057.62 164.04 o 26 6 0 2939.07 2688.93 120.17 o 28 6 0 0.29 20.10 54.26 o 30 6 0 1054.35 1090.54 108.02 o 32 6 0 4326.19 4971.23 228.24 o 34 6 0 0.85 -35.53 60.75 o 36 6 0 762.14 968.97 114.47 o 38 6 0 553.20 555.11 92.62 o 40 6 0 501.05 716.17 198.68 o 1 7 0 30927.13 26135.37 338.80 o 3 7 0 11506.23 10844.72 248.74 o 5 7 0 20949.36 27661.94 290.45 o 7 7 0 13948.39 15236.28 249.66 o 9 7 0 76736.85 71384.54 611.12 o 11 7 0 5879.22 6398.40 174.40 o 13 7 0 12019.23 13065.06 169.47 o 15 7 0 12156.67 10837.56 158.76 o 17 7 0 52075.52 53930.18 322.38 o 19 7 0 619.93 871.02 59.52 o 21 7 0 10915.89 10729.87 232.48 o 23 7 0 99.29 124.58 35.07 o 25 7 0 22406.23 23433.70 359.40 o 27 7 0 5.54 71.47 50.16 o 29 7 0 5599.59 5498.77 229.84 o 31 7 0 261.36 97.20 57.45 o 33 7 0 10264.97 10147.73 334.91 o 35 7 0 3409.01 3662.57 210.32 o 37 7 0 5140.16 5463.08 308.01 o 39 7 0 283.79 98.50 87.06 o 0 8 0 2318.49 3040.76 177.91 o 2 8 0 520.62 387.10 50.27 o 4 8 0 4049.57 3399.00 150.96 o 6 8 0 15.48 1.20 34.29 o 8 8 0 4509.76 4485.17 131.44 o 10 8 0 10670.60 12230.24 222.33 o 12 8 0 2127.88 2257.98 100.96 o 14 8 0 116.39 250.23 48.56 o 16 8 0 8013.94 7646.15 152.74 o 18 8 0 19.74 9.54 33.48 o 20 8 0 649.36 923.67 73.50 o 22 8 0 160.41 57.62 43.40 o 24 8 0 824.08 894.47 93.92 o 26 8 0 1492.11 2108.64 128.23 o 28 8 0 6.26 43.74 50.18 o 30 8 0 26.05 85.32 111.23 o 32 8 0 826.63 703.75 106.31 o 34 8 0 1452.95 1280.09 126.34 o 36 8 0 16.87 -31.81 105.24 o 38 8 0 1548.08 1357.27 172.16 o 1 9 0 21743.91 23408.05 368.55 o 3 9 0 22783.51 20885.92 347.45 o 5 9 0 12111.40 10488.93 217.98 o 7 9 0 19446.65 22619.15 303.88 o 9 9 0 15822.15 18351.43 281.90 o 11 9 0 3419.82 2715.46 106.21 o 13 9 0 13605.18 12353.83 276.72 o 15 9 0 6945.32 8466.17 246.34 o 17 9 0 24764.74 25373.64 346.77 o 19 9 0 715.04 305.40 51.21 o 21 9 0 20644.95 22688.16 348.55 o 23 9 0 1034.70 1710.76 102.60 o 25 9 0 5806.90 5674.96 213.32 o 27 9 0 180.35 254.76 64.40 o 29 9 0 3122.11 3787.00 181.53 o 31 9 0 364.95 164.28 57.74 o 33 9 0 4160.24 4386.75 270.93 o 35 9 0 547.51 238.02 89.45 o 37 9 0 2364.88 2055.56 261.37 o 0 10 0 15022.52 14806.10 810.69 o 2 10 0 1197.62 1335.67 99.93 o 4 10 0 5545.43 4718.53 178.33 o 6 10 0 11828.08 12242.46 250.83 o 8 10 0 2760.63 2134.04 105.20 o 10 10 0 6926.28 6565.29 168.69 o 12 10 0 722.81 525.32 54.98 o 14 10 0 762.12 668.68 61.73 o 16 10 0 4582.25 4870.22 158.38 o 18 10 0 37.11 41.73 36.34 o 20 10 0 6179.30 5118.38 209.07 o 22 10 0 644.16 643.93 84.58 o 24 10 0 616.11 603.94 77.11 o 26 10 0 4614.24 4502.10 192.06 o 28 10 0 2898.40 3055.39 164.69 o 30 10 0 64.29 -22.60 68.78 o 32 10 0 438.20 630.65 125.52 o 34 10 0 904.18 823.67 135.42 o 36 10 0 1487.80 1377.57 191.28 o 1 11 0 2932.10 2246.35 131.30 o 3 11 0 7585.12 8248.15 246.19 o 5 11 0 21448.16 25361.44 375.93 o 7 11 0 2609.92 2414.31 120.40 o 9 11 0 10963.71 9277.27 259.21 o 11 11 0 14436.62 15764.60 273.81 o 13 11 0 16350.66 19034.68 306.91 o 15 11 0 424.30 425.41 55.69 o 17 11 0 5610.60 5356.45 173.86 o 19 11 0 9929.79 10669.35 249.31 o 21 11 0 16932.80 17768.76 329.05 o 23 11 0 178.28 112.96 53.22 o 25 11 0 1860.16 1968.66 196.51 o 27 11 0 838.45 902.48 107.69 o 29 11 0 2699.86 3105.43 197.28 o 31 11 0 95.73 -51.79 87.80 o 33 11 0 2937.66 3265.93 245.51 o 35 11 0 350.71 300.64 231.95 o 0 12 0 16951.46 19480.72 845.39 o 2 12 0 1602.19 1683.40 121.58 o 4 12 0 23686.30 23639.03 379.60 o 6 12 0 121.69 249.32 57.51 o 8 12 0 11694.94 10868.52 303.93 o 10 12 0 1188.71 1465.81 102.61 o 12 12 0 11483.32 11286.80 244.39 o 14 12 0 463.85 313.95 53.17 o 16 12 0 5996.56 5751.17 215.33 o 18 12 0 522.46 428.30 51.41 o 20 12 0 1765.55 1901.74 119.00 o 22 12 0 3746.54 3760.46 177.52 o 24 12 0 3208.93 3288.79 187.21 o 26 12 0 1442.81 1489.04 139.62 o 28 12 0 1665.25 1610.29 151.42 o 30 12 0 3195.59 2813.41 197.61 o 32 12 0 591.51 559.00 100.19 o 34 12 0 898.24 1092.69 166.94 o 1 13 0 4766.37 6021.65 232.83 o 3 13 0 163.65 164.03 54.36 o 5 13 0 28.23 22.76 45.83 o 7 13 0 4081.49 5016.23 189.60 o 9 13 0 7.34 45.01 46.90 o 11 13 0 894.54 943.94 88.24 o 13 13 0 27.68 45.62 49.09 o 15 13 0 1501.03 1731.69 106.19 o 17 13 0 1216.50 1397.42 98.83 o 19 13 0 1.63 -53.15 53.15 o 21 13 0 1017.07 1123.83 104.07 o 23 13 0 3017.45 3250.80 196.84 o 25 13 0 852.23 917.39 117.64 o 27 13 0 16.16 -92.68 159.01 o 29 13 0 833.58 581.51 97.41 o 31 13 0 96.13 69.42 72.76 o 33 13 0 745.72 918.05 123.06 o 0 14 0 12314.10 12194.61 676.32 o 2 14 0 125.44 172.11 74.09 o 4 14 0 2897.17 3103.66 174.39 o 6 14 0 0.95 15.84 50.70 o 8 14 0 4175.56 4026.06 178.45 o 10 14 0 3.27 -24.69 45.79 o 12 14 0 1315.53 1627.10 118.09 o 14 14 0 1740.74 1970.31 136.52 o 16 14 0 1507.15 1378.35 113.89 o 18 14 0 807.74 749.95 115.79 o 20 14 0 4037.49 4600.47 200.94 o 22 14 0 683.92 405.95 114.78 o 24 14 0 1670.94 2030.84 165.93 o 26 14 0 2278.82 2261.98 180.59 o 28 14 0 2698.22 2580.36 192.05 o 30 14 0 1017.96 1138.30 135.66 o 1 15 0 17.38 -55.10 55.10 o 3 15 0 268.78 310.14 68.35 o 5 15 0 32.75 64.68 58.49 o 7 15 0 532.35 413.94 70.95 o 9 15 0 727.61 813.13 114.77 o 11 15 0 166.74 190.31 60.68 o 13 15 0 152.69 123.74 54.27 o 15 15 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114.94 o 0 18 0 6363.01 5933.60 661.19 o 2 18 0 55.60 76.40 76.91 o 4 18 0 3991.91 4318.10 244.75 o 6 18 0 432.21 81.25 67.35 o 8 18 0 626.68 638.46 90.36 o 10 18 0 2.70 28.17 70.99 o 12 18 0 901.68 873.79 141.69 o 14 18 0 586.38 360.75 119.01 o 16 18 0 738.25 761.66 170.72 o 18 18 0 237.61 390.83 122.79 o 1 19 0 522.97 603.00 131.27 o 3 19 0 1097.11 1211.08 172.37 o 5 19 0 2135.99 2286.15 188.80 o 7 19 0 182.66 78.19 119.95 o 9 19 0 100.08 164.04 99.69 o 11 19 0 894.60 1025.58 172.09 o 13 19 0 1628.44 1529.15 222.83 o 0 20 0 19.64 23.58 120.11 o 2 20 0 1.96 -10.06 131.96 o 4 20 0 215.01 284.47 125.92 o -43 1 1 4228.41 4392.18 247.63 o -41 1 1 2973.91 2969.70 172.44 o -39 1 1 6611.58 6247.40 216.47 o -37 1 1 866.39 874.35 75.30 o -35 1 1 6910.71 6295.82 182.83 o -33 1 1 2349.07 2384.22 110.40 o -31 1 1 13136.53 14718.43 258.41 o -29 1 1 14885.56 14108.90 242.84 o -27 1 1 8432.55 6952.27 177.21 o -25 1 1 12216.38 13952.40 198.83 o -23 1 1 18904.09 20551.33 370.11 o -21 1 1 27976.26 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