#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:44:17 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181283 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/61/2236137.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_2236137_Fobs loop_ _publ_author_name 'Kozlowska, Mariana' 'Rodziewicz, Pawel' 'Brus, Diana Malgorzata' 'Breczko, Joanna' 'Brzezinski, Krzysztof' _publ_section_title ; Bis(2,2':6',2''-terpyridine)ruthenium(II) bis(perchlorate) hemihydrate ; _journal_coeditor_code BT6849 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1414 _journal_page_last m1415 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.582 _cell_angle_gamma 90.000 _cell_length_a 8.7676 _cell_length_b 8.8221 _cell_length_c 39.1180 _exptl_crystal_F_000 1564.00 _reflns_d_resolution_high 0.7999 _cod_data_source_file bt6849Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 680' _shelx_refln_list_code 4 _shelx_f_calc_maximum 357.75 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 5130.45 5211.23 107.85 o 4 0 0 4060.54 3966.55 135.55 o 6 0 0 16673.25 15644.56 241.42 o 8 0 0 4973.20 4810.51 158.31 o 10 0 0 5379.03 4608.68 237.46 o 1 1 0 1966.94 2052.04 59.36 o 2 1 0 49305.73 49938.53 198.87 o 3 1 0 40497.43 40687.54 179.08 o 4 1 0 21505.07 22023.29 151.38 o 5 1 0 559.22 649.05 29.68 o 6 1 0 248.50 237.46 23.75 o 7 1 0 698.34 702.48 55.41 o 8 1 0 5639.11 5243.88 132.58 o 9 1 0 1320.47 1306.02 62.33 o 10 1 0 257.77 352.23 39.58 o 0 2 0 43849.90 44330.54 284.95 o 1 2 0 75258.80 79636.68 375.98 o 2 2 0 315.70 283.96 22.76 o 3 2 0 50.70 75.20 8.90 o 4 2 0 2337.82 2376.56 62.33 o 5 2 0 41731.69 41459.28 321.56 o 6 2 0 607.68 631.24 50.46 o 7 2 0 24.10 136.54 22.76 o 8 2 0 132.80 136.54 21.77 o 9 2 0 950.89 871.67 57.39 o 10 2 0 1378.50 1303.05 93.00 o 1 3 0 12878.81 13532.17 113.78 o 2 3 0 1829.53 2001.58 52.44 o 3 3 0 18510.12 17684.73 172.16 o 4 3 0 570.73 592.66 34.63 o 5 3 0 1555.36 1693.87 60.35 o 6 3 0 326.23 530.32 40.57 o 7 3 0 5187.52 5084.58 127.63 o 8 3 0 10.51 223.61 30.67 o 9 3 0 131.59 205.80 29.68 o 10 3 0 15.35 160.28 36.61 o 0 4 0 304.53 250.32 15.83 o 1 4 0 3830.16 3555.94 63.32 o 2 4 0 2221.71 2542.79 55.41 o 3 4 0 1459.09 1457.40 63.32 o 4 4 0 253.45 205.80 25.72 o 5 4 0 6087.39 6031.45 107.85 o 6 4 0 3032.81 3228.45 84.10 o 7 4 0 2012.06 2021.37 83.11 o 8 4 0 14.92 286.93 97.95 o 9 4 0 8.74 -0.99 9.89 o 10 4 0 760.74 1000.29 85.09 o 1 5 0 1914.31 2163.84 49.47 o 2 5 0 23440.26 23705.29 182.05 o 3 5 0 2632.88 2554.66 75.20 o 4 5 0 16.83 14.84 4.95 o 5 5 0 500.02 488.77 32.65 o 6 5 0 4658.54 4720.48 106.86 o 7 5 0 3.35 40.57 22.76 o 8 5 0 1745.97 2607.10 197.88 o 9 5 0 8.17 197.88 76.18 o 0 6 0 15679.94 15341.80 229.54 o 1 6 0 2796.84 2692.19 72.23 o 2 6 0 1.91 0.99 3.96 o 3 6 0 2085.32 2302.36 59.36 o 4 6 0 44.74 59.36 8.90 o 5 6 0 1260.84 1658.25 88.06 o 6 6 0 5247.27 5449.67 121.70 o 7 6 0 382.50 576.83 59.36 o 8 6 0 2529.32 2417.13 124.67 o 9 6 0 9.26 200.85 70.25 o 1 7 0 663.89 659.94 38.59 o 2 7 0 6410.82 6392.58 123.68 o 3 7 0 523.79 578.81 38.59 o 4 7 0 2537.69 2523.99 81.13 o 5 7 0 2805.99 2763.42 103.89 o 6 7 0 1292.18 1357.47 67.28 o 7 7 0 3290.72 3232.40 193.92 o 8 7 0 2251.99 2582.36 185.02 o 0 8 0 16300.95 16557.79 467.99 o 1 8 0 864.06 904.32 57.39 o 2 8 0 1331.40 1401.99 62.33 o 3 8 0 642.40 639.16 42.54 o 4 8 0 151.36 235.48 31.66 o 5 8 0 5808.24 6030.46 161.27 o 6 8 0 2382.66 2865.33 224.60 o 7 8 0 46.95 111.80 46.50 o 1 9 0 3969.01 3746.90 124.67 o 2 9 0 843.96 1392.10 132.58 o 3 9 0 5115.58 4965.85 126.64 o 4 9 0 47.39 169.19 30.67 o 5 9 0 291.39 249.33 38.59 o 6 9 0 53.06 159.30 51.45 o 0 10 0 593.63 2692.19 267.14 o 1 10 0 2339.00 2604.13 193.92 o 2 10 0 652.55 692.59 70.25 o 3 10 0 55.23 79.15 21.77 o 4 10 0 3329.31 3353.11 152.37 o -9 0 1 6740.91 6257.03 156.33 o -7 0 1 8092.95 7785.67 187.00 o -5 0 1 1144.33 922.13 30.67 o -3 0 1 6146.39 6486.58 73.22 o 3 0 1 13.22 7.92 2.97 o 5 0 1 28104.40 27984.49 404.67 o 7 0 1 973.43 873.65 61.34 o 9 0 1 1244.79 1206.09 83.11 o -10 1 1 297.60 745.03 70.25 o -9 1 1 320.90 417.53 35.62 o -8 1 1 11.39 34.63 12.86 o -7 1 1 2178.46 2176.70 80.14 o -6 1 1 1831.15 1740.37 66.29 o -5 1 1 3347.96 3001.87 66.29 o -4 1 1 3675.64 3641.03 61.34 o -3 1 1 28042.51 28214.04 153.36 o -2 1 1 587.17 614.42 23.75 o -1 1 1 30.96 38.59 8.90 o 1 1 1 80.40 101.91 11.87 o 2 1 1 59438.12 61583.89 288.91 o 3 1 1 10016.01 8722.64 92.02 o 4 1 1 4571.48 4392.98 71.24 o 5 1 1 625.51 744.04 31.66 o 6 1 1 844.69 803.40 54.42 o 7 1 1 922.82 897.40 50.46 o 8 1 1 1162.63 1158.60 54.42 o 9 1 1 4776.65 4709.59 115.76 o 10 1 1 89.25 104.88 26.71 o -10 2 1 2618.84 2713.95 107.85 o -9 2 1 180.08 250.32 31.66 o -8 2 1 1807.57 1688.92 77.17 o -7 2 1 9244.14 8983.85 205.80 o -6 2 1 193.78 174.14 25.72 o -5 2 1 3687.55 3555.94 94.98 o -4 2 1 19079.60 18879.94 176.12 o -3 2 1 3.36 15.83 5.94 o -2 2 1 7106.23 6814.07 112.79 o -1 2 1 37225.33 40062.23 359.16 o 0 2 1 43690.30 46045.20 223.61 o 1 2 1 3543.96 3859.69 65.30 o 2 2 1 1376.40 1371.32 46.50 o 3 2 1 504.18 551.10 26.71 o 4 2 1 1124.99 1047.79 29.68 o 5 2 1 11338.51 11277.30 165.23 o 6 2 1 19967.83 18890.82 219.65 o 7 2 1 1560.95 1542.49 67.28 o 8 2 1 567.28 562.97 38.59 o 9 2 1 338.86 470.96 43.53 o 10 2 1 1275.57 1423.76 84.10 o -10 3 1 2674.96 2510.14 131.59 o -9 3 1 458.58 526.37 51.45 o -8 3 1 4113.83 4079.34 122.69 o -7 3 1 518.90 576.83 44.52 o -6 3 1 9903.35 9565.62 201.84 o -5 3 1 64.08 117.74 22.76 o -4 3 1 320.51 150.39 34.63 o -3 3 1 46.56 58.38 12.86 o -2 3 1 12306.67 12053.99 173.15 o -1 3 1 10167.80 10714.33 100.92 o 0 3 1 659.55 671.81 14.84 o 1 3 1 2242.99 2127.23 45.51 o 2 3 1 23018.96 22750.51 209.76 o 3 3 1 1.24 26.71 6.93 o 4 3 1 8213.82 8021.15 90.04 o 5 3 1 963.11 1021.07 46.50 o 6 3 1 705.90 755.91 45.51 o 7 3 1 2.27 0.99 11.87 o 8 3 1 12644.88 12066.85 198.87 o 9 3 1 11.58 105.87 28.69 o 10 3 1 501.90 544.18 60.35 o -10 4 1 1950.21 1968.93 118.73 o -9 4 1 131.07 174.14 34.63 o -8 4 1 3028.03 2979.12 107.85 o -7 4 1 922.10 1104.18 70.25 o -6 4 1 1414.96 1454.43 57.39 o -5 4 1 2907.28 2948.44 76.18 o -4 4 1 5558.34 5480.35 111.80 o -3 4 1 4783.29 4832.28 115.76 o -2 4 1 25898.05 26116.48 209.76 o -1 4 1 2904.95 3226.47 55.41 o 0 4 1 22004.97 22432.91 97.95 o 1 4 1 3538.62 3432.27 63.32 o 2 4 1 2408.40 2572.47 55.41 o 3 4 1 18.62 33.64 6.93 o 4 4 1 728.42 641.14 34.63 o 5 4 1 749.35 780.65 39.58 o 6 4 1 16000.39 15824.63 195.90 o 7 4 1 489.76 502.62 42.54 o 8 4 1 876.87 882.55 70.25 o 9 4 1 268.12 314.63 53.43 o 10 4 1 237.24 434.35 57.39 o -9 5 1 215.56 210.74 34.63 o -8 5 1 1265.03 1194.22 85.09 o -7 5 1 1690.28 1663.20 78.16 o -6 5 1 2009.50 2071.83 71.24 o -5 5 1 4833.24 4763.02 118.73 o -4 5 1 433.31 435.34 34.63 o -3 5 1 1402.55 1376.27 55.41 o -2 5 1 3604.85 3819.13 73.22 o -1 5 1 9964.87 9874.32 104.88 o 0 5 1 188.53 170.18 8.90 o 1 5 1 325.17 301.77 20.78 o 2 5 1 5804.36 5770.24 82.12 o 3 5 1 14508.45 14362.29 138.52 o 4 5 1 3238.25 3344.21 78.16 o 5 5 1 15.20 14.84 6.93 o 6 5 1 0.08 48.48 15.83 o 7 5 1 1131.26 1004.25 73.22 o 8 5 1 3421.58 3378.84 142.48 o 9 5 1 2307.12 2416.14 127.63 o -9 6 1 2002.25 1931.33 160.28 o -8 6 1 31.75 881.56 234.49 o -7 6 1 6581.35 6729.97 164.24 o -6 6 1 1.01 33.64 15.83 o -5 6 1 9894.06 9999.97 181.06 o -4 6 1 34.23 19.79 2.97 o -3 6 1 2301.46 2337.98 65.30 o -2 6 1 466.12 466.01 27.70 o -1 6 1 349.11 412.58 31.66 o 0 6 1 668.96 754.92 35.62 o 1 6 1 6966.10 6625.09 113.78 o 2 6 1 677.87 715.34 30.67 o 3 6 1 424.38 459.09 25.72 o 4 6 1 388.05 420.50 25.72 o 5 6 1 3788.75 3959.62 112.79 o 6 6 1 2385.36 2688.23 109.82 o 7 6 1 2837.04 3152.26 134.56 o 8 6 1 0.89 156.33 51.45 o 9 6 1 61.33 65.30 38.59 o -8 7 1 501.57 634.21 96.96 o -7 7 1 2788.23 3259.12 142.48 o -6 7 1 2297.71 2522.01 88.06 o -5 7 1 3438.58 3606.40 117.74 o -4 7 1 201.47 232.51 28.69 o -3 7 1 3031.70 2930.63 85.09 o -2 7 1 2018.64 2042.14 70.25 o -1 7 1 2380.16 2433.95 74.21 o 0 7 1 2075.08 1964.97 63.32 o 1 7 1 828.06 857.82 44.52 o 2 7 1 42.94 100.92 18.80 o 3 7 1 8942.40 8797.84 147.42 o 4 7 1 1233.84 1297.12 58.38 o 5 7 1 1078.02 1287.22 59.36 o 6 7 1 232.73 281.98 34.63 o 7 7 1 1515.00 2376.56 167.21 o 8 7 1 998.14 1617.69 154.35 o -7 8 1 489.18 691.60 97.95 o -6 8 1 1110.78 1029.98 69.26 o -5 8 1 1161.28 1241.71 73.22 o -4 8 1 5456.54 5295.33 125.66 o -3 8 1 333.57 327.49 30.67 o -2 8 1 993.22 981.50 52.44 o -1 8 1 138.17 123.68 17.81 o 0 8 1 2461.66 2690.21 134.56 o 1 8 1 2269.53 2207.38 90.04 o 2 8 1 2746.37 2719.89 86.08 o 3 8 1 108.57 121.70 23.75 o 4 8 1 8.25 4.95 7.92 o 5 8 1 1537.92 1643.41 99.93 o 6 8 1 2637.32 2777.28 138.52 o 7 8 1 946.62 1039.87 119.72 o -6 9 1 2874.14 2896.99 147.42 o -5 9 1 134.18 105.87 22.76 o -4 9 1 1.36 30.67 10.88 o -3 9 1 128.12 148.41 23.75 o -2 9 1 5153.17 5013.34 125.66 o -1 9 1 13.96 75.20 20.78 o 0 9 1 6646.15 6311.45 219.65 o 1 9 1 109.65 177.10 34.63 o 2 9 1 2286.57 2335.01 100.92 o 3 9 1 32.60 79.15 23.75 o 4 9 1 5773.97 5493.21 157.32 o 5 9 1 4.09 142.48 42.54 o 6 9 1 52.74 63.32 24.74 o -4 10 1 3835.82 3572.76 135.55 o -3 10 1 1842.73 1845.25 83.11 o -2 10 1 2268.60 2196.49 103.89 o -1 10 1 59.10 374.00 73.22 o 0 10 1 4665.95 4977.73 210.74 o 1 10 1 2140.85 2723.85 169.19 o 2 10 1 2207.91 2264.76 104.88 o 3 10 1 291.81 366.08 58.38 o 4 10 1 859.84 944.89 82.12 o 0 11 1 167.47 187.99 36.61 o -10 0 2 6.62 0.99 0.99 o -8 0 2 1330.39 1350.55 85.09 o -6 0 2 2291.73 2215.29 93.00 o -4 0 2 5227.12 4892.64 75.20 o -2 0 2 127985.74 131965.63 390.82 o 2 0 2 7427.42 7377.05 126.64 o 4 0 2 18976.73 18851.24 291.88 o 6 0 2 4766.81 4265.35 175.13 o 8 0 2 113.34 98.94 17.81 o 10 0 2 17.44 69.26 29.68 o -10 1 2 4607.45 4313.83 119.72 o -9 1 2 458.95 605.52 43.53 o -8 1 2 54.20 76.18 18.80 o -7 1 2 1018.94 1064.61 57.39 o -6 1 2 1175.56 1052.73 51.45 o -5 1 2 9721.50 9395.44 118.73 o -4 1 2 21251.16 20078.11 146.43 o -3 1 2 13388.87 13832.95 109.82 o -2 1 2 25810.33 26543.91 148.41 o -1 1 2 183.57 213.71 20.78 o 0 1 2 59377.77 65388.18 207.78 o 1 1 2 33485.72 35755.32 105.87 o 2 1 2 48662.88 49298.38 215.69 o 3 1 2 3425.62 3320.46 56.40 o 4 1 2 1540.89 1553.37 41.56 o 5 1 2 337.39 335.41 20.78 o 6 1 2 2711.40 2529.92 78.16 o 7 1 2 4683.12 4514.68 97.95 o 8 1 2 3370.02 3189.86 89.05 o 9 1 2 1124.85 1080.44 56.40 o 10 1 2 2018.55 1957.05 92.02 o -10 2 2 59.25 167.21 31.66 o -9 2 2 54.77 92.02 23.75 o -8 2 2 515.27 577.82 55.41 o -7 2 2 6737.33 6604.32 178.09 o -6 2 2 457.97 497.67 47.49 o -5 2 2 612.57 592.66 39.58 o -4 2 2 13791.28 13838.89 153.36 o -3 2 2 14981.34 14522.57 179.08 o -2 2 2 4872.61 4457.29 92.02 o -1 2 2 9764.88 9639.83 178.09 o 0 2 2 5062.56 5209.25 46.50 o 1 2 2 6180.56 6590.46 72.23 o 2 2 2 10332.70 10721.25 101.91 o 3 2 2 13570.15 13917.05 96.96 o 4 2 2 1390.59 1379.24 31.66 o 5 2 2 479.51 588.70 33.64 o 6 2 2 1418.78 1430.69 61.34 o 7 2 2 6.59 -1.98 8.90 o 8 2 2 1802.68 1714.65 74.21 o 9 2 2 680.74 697.53 51.45 o 10 2 2 606.01 721.28 59.36 o -10 3 2 391.30 1270.40 267.14 o -9 3 2 2425.44 2468.58 122.69 o -8 3 2 1536.58 1517.76 76.18 o -7 3 2 2607.18 2682.29 115.76 o -6 3 2 223.79 281.98 26.71 o -5 3 2 20966.97 20569.85 218.66 o -4 3 2 83.79 114.77 17.81 o -3 3 2 2463.55 2486.39 84.10 o -2 3 2 4236.07 4506.77 106.86 o -1 3 2 29790.92 30957.68 235.48 o 0 3 2 1193.10 1374.29 28.69 o 1 3 2 16159.40 15109.29 109.82 o 2 3 2 1457.64 1667.16 46.50 o 3 3 2 978.48 948.84 32.65 o 4 3 2 405.84 570.89 23.75 o 5 3 2 2100.27 2045.11 65.30 o 6 3 2 2287.40 2344.90 80.14 o 7 3 2 16.56 22.76 7.92 o 8 3 2 550.29 903.33 61.34 o 9 3 2 5158.53 4952.00 136.54 o 10 3 2 38.86 101.91 40.57 o -10 4 2 3.92 548.13 179.08 o -9 4 2 1878.30 1974.86 111.80 o -8 4 2 470.40 484.81 56.40 o -7 4 2 4247.62 4285.14 122.69 o -6 4 2 914.32 843.97 44.52 o -5 4 2 1050.38 1037.89 53.43 o -4 4 2 914.12 887.50 58.38 o -3 4 2 3528.25 3263.08 151.38 o -2 4 2 1774.54 1731.47 63.32 o -1 4 2 22525.48 22546.69 159.30 o 0 4 2 149.15 88.06 5.94 o 1 4 2 1948.97 2121.30 46.50 o 2 4 2 8735.87 8753.32 117.74 o 3 4 2 4603.50 4606.70 66.29 o 4 4 2 566.82 548.13 32.65 o 5 4 2 1469.81 1484.12 44.52 o 6 4 2 200.64 320.57 30.67 o 7 4 2 562.72 646.09 47.49 o 8 4 2 1760.67 1818.54 100.92 o 9 4 2 1282.31 1246.66 90.04 o 10 4 2 282.50 325.52 49.47 o -9 5 2 2.10 140.50 65.30 o -8 5 2 10.62 177.10 44.52 o -7 5 2 1854.29 1968.93 87.07 o -6 5 2 1157.04 1221.92 55.41 o -5 5 2 5577.00 5522.89 128.62 o -4 5 2 4571.13 4558.21 109.82 o -3 5 2 4.47 20.78 9.89 o -2 5 2 5311.03 5191.44 85.09 o -1 5 2 185.63 211.73 14.84 o 0 5 2 6473.40 6347.07 54.42 o 1 5 2 12536.74 12600.14 135.55 o 2 5 2 0.57 25.72 8.90 o 3 5 2 375.61 452.16 25.72 o 4 5 2 8888.36 8842.36 127.63 o 5 5 2 1260.22 1220.93 50.46 o 6 5 2 73.24 93.00 15.83 o 7 5 2 395.28 654.99 78.16 o 8 5 2 812.44 991.39 78.16 o 9 5 2 1760.12 2266.74 181.06 o -9 6 2 109.94 312.65 55.41 o -8 6 2 3300.69 3354.10 148.41 o -7 6 2 0.04 148.41 41.56 o -6 6 2 743.79 815.27 47.49 o -5 6 2 514.61 615.41 45.51 o -4 6 2 583.00 597.60 41.56 o -3 6 2 534.20 477.89 29.68 o -2 6 2 20889.09 20946.81 181.06 o -1 6 2 1836.16 1833.38 68.27 o 0 6 2 985.63 1006.23 41.56 o 1 6 2 2575.03 2438.90 77.17 o 2 6 2 2991.65 2883.14 62.33 o 3 6 2 413.75 423.47 25.72 o 4 6 2 4225.08 4297.01 84.10 o 5 6 2 1195.39 1187.29 63.32 o 6 6 2 7466.66 7890.55 145.44 o 7 6 2 788.50 815.27 69.26 o 8 6 2 1158.05 1148.71 118.73 o 9 6 2 107.31 341.35 79.15 o -8 7 2 183.12 195.90 56.40 o -7 7 2 107.22 1039.87 210.74 o -6 7 2 2533.64 2772.33 97.95 o -5 7 2 1490.54 1607.79 80.14 o -4 7 2 3873.09 4035.81 103.89 o -3 7 2 2249.65 2238.05 76.18 o -2 7 2 1968.20 2080.73 80.14 o -1 7 2 187.67 194.91 24.74 o 0 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