#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214904.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_2214904_Fobs loop_ _publ_author_name 'Xu, Feng' 'Huang, Wei' _publ_section_title ; Redetermination of cis-diacetonitrilebis(2,2'-bipyridine)ruthenium(II) hexafluorophosphate ; _journal_coeditor_code WW2089 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2114 _journal_volume 63 _journal_year 2007 _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 96.201 _cell_angle_gamma 90.000 _cell_length_a 17.2499 _cell_length_b 10.5008 _cell_length_c 16.6600 _exptl_crystal_F_000 1560.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file ww2089Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' b R' _shelx_refln_list_code 4 _shelx_f_calc_maximum 472.17 _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 2 0 0 39802.28 40443.18 723.64 o 4 0 0 31765.02 32136.06 621.75 o 6 0 0 9141.98 8756.68 128.96 o 8 0 0 2159.22 2224.01 77.07 o 10 0 0 3.41 18.95 31.26 o 12 0 0 1063.01 1085.68 115.24 o 14 0 0 1946.71 1689.35 140.61 o 16 0 0 268.72 205.61 87.29 o 18 0 0 217.33 173.35 137.72 o 20 0 0 49.85 0.00 160.94 o 1 1 0 31132.94 33358.09 591.73 o 3 1 0 160812.25 177891.25 1761.39 o 5 1 0 3091.32 2747.53 83.21 o 7 1 0 8869.69 9595.95 104.87 o 9 1 0 646.97 503.47 38.48 o 11 1 0 541.44 353.99 54.31 o 13 1 0 294.79 295.22 56.18 o 15 1 0 1316.95 1435.64 105.35 o 17 1 0 456.12 330.41 87.38 o 19 1 0 41.59 63.06 106.56 o 0 2 0 124297.75 131599.41 1049.73 o 2 2 0 3660.61 3416.25 89.27 o 4 2 0 5327.15 5717.29 128.48 o 6 2 0 9317.44 8680.03 163.63 o 8 2 0 4642.22 4933.62 121.53 o 10 2 0 1052.80 1291.38 77.65 o 12 2 0 2729.55 3074.95 185.38 o 14 2 0 1636.65 1338.50 117.76 o 16 2 0 90.74 64.03 58.88 o 18 2 0 179.93 211.93 109.37 o 20 2 0 84.18 147.51 137.24 o 1 3 0 2170.91 2098.18 87.13 o 3 3 0 7935.95 6937.61 128.45 o 5 3 0 9714.50 11417.42 263.86 o 7 3 0 10565.43 10444.21 193.87 o 9 3 0 3744.34 3682.18 244.85 o 11 3 0 1845.00 1577.64 104.12 o 13 3 0 253.13 203.28 78.01 o 15 3 0 760.89 970.93 139.63 o 17 3 0 278.17 339.79 114.08 o 19 3 0 53.00 17.99 113.44 o 0 4 0 4312.19 3669.26 184.16 o 2 4 0 1908.86 1820.44 76.19 o 4 4 0 9870.46 10938.63 186.63 o 6 4 0 11410.85 10678.64 198.50 o 8 4 0 2141.43 1981.10 137.08 o 10 4 0 184.17 108.49 50.10 o 12 4 0 2127.50 2149.79 160.79 o 14 4 0 901.85 875.63 131.59 o 16 4 0 61.41 89.37 78.11 o 18 4 0 140.20 185.60 111.19 o 1 5 0 2248.12 2145.89 114.94 o 3 5 0 7307.05 7248.35 165.15 o 5 5 0 2108.93 1893.45 92.23 o 7 5 0 2013.40 2274.29 107.48 o 9 5 0 4508.62 4605.33 158.11 o 11 5 0 1316.13 1266.76 134.13 o 13 5 0 44.74 0.00 51.02 o 15 5 0 314.36 285.53 97.93 o 17 5 0 180.05 242.48 110.09 o 0 6 0 5922.45 5694.26 281.05 o 2 6 0 2488.17 2314.36 105.91 o 4 6 0 2119.63 2055.68 102.26 o 6 6 0 4723.30 4818.64 156.94 o 8 6 0 1184.38 1474.22 97.74 o 10 6 0 111.69 88.81 57.42 o 12 6 0 357.16 371.79 95.25 o 14 6 0 329.33 411.28 108.85 o 16 6 0 83.04 55.26 88.05 o 1 7 0 3216.61 2905.27 159.94 o 3 7 0 4850.13 5551.93 173.72 o 5 7 0 660.41 759.11 81.13 o 7 7 0 5.73 70.66 43.72 o 9 7 0 187.99 286.45 80.25 o 11 7 0 225.71 503.00 106.28 o 13 7 0 157.12 189.31 84.99 o 15 7 0 186.99 239.97 105.82 o 0 8 0 2654.02 2659.97 229.00 o 2 8 0 1095.14 1133.50 96.68 o 4 8 0 194.52 113.27 48.42 o 6 8 0 67.69 81.82 47.88 o 8 8 0 7.91 0.00 55.01 o 10 8 0 42.93 21.59 60.42 o 12 8 0 264.37 458.43 118.74 o 14 8 0 125.19 148.07 105.43 o 1 9 0 87.37 103.86 49.96 o 3 9 0 379.96 414.76 75.37 o 5 9 0 1.44 0.00 43.33 o 7 9 0 2.04 79.70 64.74 o 9 9 0 85.80 110.12 78.54 o 11 9 0 74.20 172.12 97.08 o 13 9 0 16.94 36.30 105.80 o 0 10 0 251.50 191.41 79.01 o 2 10 0 26.51 48.94 49.36 o 4 10 0 3.38 10.15 54.62 o 6 10 0 39.80 21.08 65.40 o 8 10 0 4.91 35.44 77.84 o 10 10 0 0.13 0.00 89.17 o 12 10 0 1.09 29.14 118.32 o 1 11 0 51.60 6.70 52.27 o 3 11 0 88.32 117.08 86.20 o 5 11 0 5.06 16.29 84.55 o 7 11 0 7.76 36.92 96.05 o 9 11 0 3.68 25.14 111.40 o 0 12 0 26.25 31.92 90.16 o 2 12 0 18.68 28.50 80.75 o 4 12 0 0.10 0.00 98.16 o -19 1 1 0.45 0.00 88.43 o -17 1 1 0.02 0.00 65.93 o -15 1 1 4.90 0.00 46.93 o -13 1 1 128.51 73.39 41.27 o -11 1 1 672.71 649.93 53.67 o -9 1 1 14.59 11.46 20.34 o -7 1 1 767.52 780.73 36.94 o -5 1 1 493.43 590.86 32.71 o -3 1 1 288.34 221.66 25.77 o -1 1 1 3370.86 2170.36 50.86 o 1 1 1 250.49 243.98 14.15 o 3 1 1 1392.74 1297.29 43.16 o 5 1 1 30.35 15.97 18.74 o 7 1 1 67.24 82.69 27.98 o 9 1 1 644.99 656.38 58.27 o 11 1 1 886.23 781.43 70.54 o 13 1 1 76.48 58.06 40.90 o 15 1 1 12.75 46.36 44.00 o 17 1 1 1.61 10.85 56.23 o 19 1 1 7.48 0.00 104.31 o -20 2 1 0.01 0.36 126.66 o -18 2 1 6.53 68.26 91.01 o -16 2 1 25.09 0.00 66.35 o -14 2 1 69.39 28.39 58.40 o -12 2 1 196.20 145.80 49.16 o -10 2 1 137.53 158.44 36.27 o -8 2 1 1848.47 1650.26 69.74 o -6 2 1 1049.44 1045.10 50.79 o -4 2 1 2094.74 1890.20 54.84 o -2 2 1 181.98 185.90 20.88 o 0 2 1 227.77 361.59 34.89 o 2 2 1 117.70 90.23 19.14 o 4 2 1 2467.41 2154.17 65.25 o 6 2 1 74.57 114.90 28.88 o 8 2 1 4931.83 5140.71 127.61 o 10 2 1 1401.33 1361.31 80.02 o 12 2 1 453.45 475.01 63.67 o 14 2 1 60.32 22.38 42.27 o 16 2 1 3.33 29.20 57.50 o 18 2 1 26.19 31.09 73.32 o 20 2 1 36.75 23.23 132.50 o -19 3 1 9.55 0.00 97.43 o -17 3 1 9.40 23.74 74.53 o -15 3 1 46.09 0.00 57.46 o -13 3 1 300.48 467.28 100.92 o -11 3 1 618.64 782.62 80.43 o -9 3 1 1507.73 1448.17 84.35 o -7 3 1 4224.63 3822.08 158.94 o -5 3 1 3396.52 3083.40 91.61 o -3 3 1 875.30 971.03 50.53 o -1 3 1 4830.80 4342.64 122.00 o 1 3 1 1229.19 1301.96 57.74 o 3 3 1 1613.63 1538.47 66.48 o 5 3 1 265.36 426.19 62.24 o 7 3 1 2896.19 2717.81 94.00 o 9 3 1 253.83 337.77 50.21 o 11 3 1 817.18 802.22 74.20 o 13 3 1 148.92 142.50 49.82 o 15 3 1 91.57 72.38 58.05 o 17 3 1 10.94 3.36 77.43 o 19 3 1 24.10 39.56 118.93 o -18 4 1 52.82 56.38 97.55 o -16 4 1 165.08 299.07 100.92 o -14 4 1 5.58 33.01 61.82 o -12 4 1 795.59 597.16 105.39 o -10 4 1 1823.73 1556.48 116.20 o -8 4 1 1863.18 1758.30 91.53 o -6 4 1 5182.15 5863.71 142.41 o -4 4 1 6091.51 6050.91 146.75 o -2 4 1 144.51 67.71 35.39 o 0 4 1 2848.62 2525.98 108.62 o 2 4 1 2526.35 2212.26 84.49 o 4 4 1 3089.48 2767.67 99.20 o 6 4 1 698.65 665.18 62.89 o 8 4 1 2664.66 2608.10 114.50 o 10 4 1 650.68 796.97 83.97 o 12 4 1 139.03 226.03 62.08 o 14 4 1 30.54 80.76 63.19 o 16 4 1 29.76 42.79 79.82 o 18 4 1 48.87 45.78 109.26 o -17 5 1 58.59 9.34 83.30 o -15 5 1 240.23 290.57 97.07 o -13 5 1 195.58 285.11 82.05 o -11 5 1 404.69 372.58 86.90 o -9 5 1 2918.19 2289.08 115.01 o -7 5 1 3544.56 3436.40 124.30 o -5 5 1 863.52 780.54 65.76 o -3 5 1 2356.15 2641.00 163.38 o -1 5 1 7855.32 7417.57 205.18 o 1 5 1 7270.65 7325.73 165.46 o 3 5 1 4491.72 4515.49 133.28 o 5 5 1 1261.32 1330.93 81.69 o 7 5 1 3034.55 2903.75 121.15 o 9 5 1 992.05 867.56 84.67 o 11 5 1 0.56 0.00 38.90 o 13 5 1 18.32 37.32 58.17 o 15 5 1 351.76 333.07 101.49 o 17 5 1 35.23 39.45 88.41 o -16 6 1 144.85 182.51 101.42 o -14 6 1 110.11 176.20 84.35 o -12 6 1 260.50 147.00 69.36 o -10 6 1 509.48 536.31 99.83 o -8 6 1 745.23 1063.82 90.19 o -6 6 1 1239.45 1365.53 88.32 o -4 6 1 4999.35 5282.34 154.99 o -2 6 1 5797.64 5569.12 198.70 o 0 6 1 8546.03 8846.28 245.49 o 2 6 1 2731.66 2651.67 114.26 o 4 6 1 2892.18 2642.80 115.80 o 6 6 1 4579.03 4749.87 157.87 o 8 6 1 395.95 431.24 67.58 o 10 6 1 75.57 51.52 47.83 o 12 6 1 601.98 528.08 107.64 o 14 6 1 392.10 394.60 108.13 o 16 6 1 54.11 134.26 97.26 o -15 7 1 152.61 131.59 94.02 o -13 7 1 232.10 168.97 83.50 o -11 7 1 79.17 181.32 75.03 o -9 7 1 23.03 41.40 49.62 o -7 7 1 882.62 798.10 110.45 o -5 7 1 1483.32 1530.35 97.26 o -3 7 1 2462.51 2664.19 122.08 o -1 7 1 5053.78 4710.94 198.31 o 1 7 1 4377.18 4114.57 151.45 o 3 7 1 6174.05 6335.55 187.13 o 5 7 1 2564.65 2472.18 124.15 o 7 7 1 234.43 305.65 64.08 o 9 7 1 277.18 266.95 81.90 o 11 7 1 619.92 547.96 112.52 o 13 7 1 321.44 334.19 102.95 o 15 7 1 214.47 140.58 99.81 o -14 8 1 95.67 69.70 97.59 o -12 8 1 343.40 426.99 111.44 o -10 8 1 303.27 426.21 105.67 o -8 8 1 2.05 72.21 62.03 o -6 8 1 93.99 137.91 66.07 o -4 8 1 1967.98 1968.56 115.56 o -2 8 1 2445.93 2238.51 121.18 o 0 8 1 2831.88 2999.15 173.82 o 2 8 1 2828.29 2789.22 152.88 o 4 8 1 3030.81 2948.20 140.29 o 6 8 1 1617.71 1649.50 116.71 o 8 8 1 715.21 794.67 124.13 o 10 8 1 434.25 631.19 121.12 o 12 8 1 373.77 539.77 122.67 o 14 8 1 174.52 129.58 106.02 o -13 9 1 106.91 168.24 115.77 o -11 9 1 263.85 302.55 110.69 o -9 9 1 626.87 862.41 138.34 o -7 9 1 247.70 495.83 110.73 o -5 9 1 266.23 223.75 77.60 o -3 9 1 1227.36 1216.36 107.90 o -1 9 1 1721.08 1855.74 149.33 o 1 9 1 1940.28 1776.09 118.83 o 3 9 1 1945.06 2068.33 128.28 o 5 9 1 1488.16 1599.96 121.08 o 7 9 1 1234.36 1232.12 148.22 o 9 9 1 494.61 528.78 121.91 o 11 9 1 226.47 242.14 110.78 o 13 9 1 125.83 166.56 117.14 o -12 10 1 156.62 132.69 122.67 o -10 10 1 245.89 385.93 127.67 o -8 10 1 539.32 649.01 133.13 o -6 10 1 732.05 853.73 139.54 o -4 10 1 728.45 782.28 129.32 o -2 10 1 1108.81 1188.28 143.97 o 0 10 1 1123.31 1169.67 115.38 o 2 10 1 895.57 1076.33 113.38 o 4 10 1 1115.25 1137.44 116.48 o 6 10 1 960.32 992.25 145.93 o 8 10 1 450.00 500.40 123.12 o 10 10 1 213.10 197.08 109.78 o 12 10 1 112.43 240.23 133.76 o -9 11 1 299.31 348.24 138.12 o -7 11 1 387.13 576.28 143.84 o -5 11 1 552.81 746.18 143.97 o -3 11 1 681.99 734.71 138.52 o -1 11 1 743.34 794.06 111.38 o 1 11 1 581.03 668.37 104.89 o 3 11 1 535.36 685.82 109.71 o 5 11 1 621.75 744.51 146.02 o 7 11 1 409.48 449.90 133.30 o 9 11 1 240.11 324.21 140.00 o -4 12 1 318.22 371.52 138.71 o -2 12 1 310.82 325.24 101.59 o 0 12 1 299.46 279.95 86.72 o 2 12 1 376.42 461.03 117.85 o 4 12 1 373.16 546.79 153.26 o -20 0 2 42.22 33.63 172.95 o -18 0 2 745.62 713.83 203.38 o -16 0 2 942.38 1047.73 202.98 o -14 0 2 128.77 57.67 62.98 o -12 0 2 2914.11 2609.35 151.46 o -10 0 2 4154.96 4304.79 139.89 o -8 0 2 11456.80 12201.03 189.90 o -6 0 2 8436.49 8117.66 184.40 o -4 0 2 64780.31 75815.35 535.32 o -2 0 2 821.47 782.19 40.09 o 0 0 2 27912.81 32924.87 363.52 o 2 0 2 125315.86 138278.94 1082.16 o 4 0 2 786.18 565.19 51.92 o 6 0 2 3649.26 3362.98 127.82 o 8 0 2 6867.16 6297.45 227.40 o 10 0 2 2478.33 2238.21 137.57 o 12 0 2 166.10 423.43 89.07 o 14 0 2 1360.85 1253.78 138.40 o 16 0 2 567.46 444.48 109.49 o 18 0 2 88.95 55.25 128.91 o 20 0 2 37.69 20.42 181.76 o -19 1 2 154.00 85.77 98.41 o -17 1 2 347.09 317.22 105.27 o -15 1 2 1736.74 1582.96 162.32 o -13 1 2 1537.41 1821.53 119.16 o -11 1 2 2251.70 2001.63 74.63 o -9 1 2 3071.96 2916.23 78.47 o -7 1 2 2510.78 2418.21 63.61 o -5 1 2 5166.38 5339.52 88.05 o -3 1 2 24292.01 23216.80 210.35 o -1 1 2 112190.20 124463.90 1333.93 o 1 1 2 335.64 406.52 22.52 o 3 1 2 52489.14 59448.15 1385.90 o 5 1 2 21604.61 21092.61 268.78 o 7 1 2 3145.68 3390.01 98.98 o 9 1 2 4015.91 4131.09 122.45 o 11 1 2 4327.14 4115.93 134.84 o 13 1 2 420.96 255.43 56.40 o 15 1 2 178.53 165.33 55.83 o 17 1 2 406.70 349.67 91.16 o 19 1 2 72.08 0.00 106.01 o -20 2 2 18.16 64.74 103.54 o -18 2 2 277.28 277.95 107.13 o -16 2 2 478.01 426.69 108.70 o -14 2 2 309.18 356.63 93.08 o -12 2 2 4268.31 4527.08 207.57 o -10 2 2 4202.43 4194.54 99.63 o -8 2 2 705.93 595.18 47.70 o -6 2 2 2651.18 2478.32 82.11 o -4 2 2 37357.73 40279.46 629.66 o -2 2 2 30253.69 33559.59 578.32 o 0 2 2 3876.45 4076.10 63.04 o 2 2 2 222946.69 235357.88 1180.05 o 4 2 2 34527.92 39601.52 309.02 o 6 2 2 7688.75 7776.93 141.96 o 8 2 2 9419.09 9661.76 177.77 o 10 2 2 2640.36 2700.13 108.39 o 12 2 2 187.75 203.43 51.21 o 14 2 2 912.18 927.47 89.80 o 16 2 2 235.56 293.73 80.30 o 18 2 2 75.11 80.05 79.89 o -19 3 2 19.75 36.34 103.57 o -17 3 2 14.30 22.76 70.14 o -15 3 2 855.23 1081.64 146.08 o -13 3 2 1970.09 2133.08 163.70 o -11 3 2 1858.33 1535.41 134.96 o -9 3 2 3025.40 2403.81 88.17 o -7 3 2 1951.71 1696.96 68.08 o -5 3 2 1226.92 1264.53 52.89 o -3 3 2 9310.48 9239.50 160.47 o -1 3 2 17832.31 18088.89 356.12 o 1 3 2 83.46 70.45 23.93 o 3 3 2 35481.45 37568.21 448.65 o 5 3 2 29790.21 30335.02 457.42 o 7 3 2 5753.73 5774.57 135.92 o 9 3 2 2523.76 2612.90 104.79 o 11 3 2 4478.41 5210.26 178.34 o 13 3 2 468.27 421.16 67.17 o 15 3 2 23.60 33.37 53.21 o 17 3 2 198.57 278.97 90.51 o 19 3 2 103.33 88.67 132.73 o -18 4 2 47.52 113.37 103.03 o -16 4 2 74.91 132.63 87.63 o -14 4 2 193.19 121.35 72.07 o -12 4 2 3184.96 3040.00 185.65 o -10 4 2 4313.15 4693.27 212.40 o -8 4 2 797.20 921.83 69.23 o -6 4 2 2952.06 2895.97 98.07 o -4 4 2 8330.45 7928.68 149.28 o -2 4 2 3909.82 4166.48 141.10 o 0 4 2 6325.34 6370.37 138.94 o 2 4 2 7160.05 6366.35 141.31 o 4 4 2 14522.63 15732.73 235.45 o 6 4 2 7762.62 7889.85 180.09 o 8 4 2 5281.21 5318.76 143.37 o 10 4 2 1335.73 1202.78 100.72 o 12 4 2 164.83 165.39 50.51 o 14 4 2 438.96 520.29 114.22 o 16 4 2 74.20 153.34 127.71 o 18 4 2 58.91 48.84 151.73 o -17 5 2 6.70 0.00 79.02 o -15 5 2 369.21 364.81 107.57 o -13 5 2 823.16 818.40 127.34 o -11 5 2 1012.44 829.56 114.48 o -9 5 2 3885.08 4490.12 283.05 o -7 5 2 3232.02 3422.59 119.65 o -5 5 2 254.80 246.95 43.85 o -3 5 2 5183.89 5031.54 176.57 o -1 5 2 10006.59 10624.92 245.18 o 1 5 2 9438.25 9710.42 191.52 o 3 5 2 6188.23 6257.63 158.62 o 5 5 2 4161.10 4042.87 135.30 o 7 5 2 2078.33 2160.15 108.82 o 9 5 2 387.01 249.87 59.05 o 11 5 2 737.65 720.14 92.55 o 13 5 2 13.03 6.88 55.61 o 15 5 2 14.22 15.18 70.42 o 17 5 2 163.52 189.77 110.55 o -16 6 2 55.34 82.12 84.23 o -14 6 2 133.40 191.39 82.25 o -12 6 2 1164.78 1153.69 140.90 o -10 6 2 2227.44 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