#------------------------------------------------------------------------------ #$Date: 2012-02-14 12:59:18 +0200 (Tue, 14 Feb 2012) $ #$Revision: 34292 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/32/2233289.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_2233289_Fobs loop_ _publ_author_name 'Wang, Ying' 'Xu, Feng' 'Huang, Wei' _publ_section_title ; cis-Bis(acetonitrile-\kN)bis(2,2'-bipyridine-\k^2^N,N')ruthenium(II) tetrafluoridoborate ; _journal_coeditor_code RZ2684 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m68 _journal_volume 68 _journal_year 2012 _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 90.253 _cell_angle_gamma 90.000 _cell_length_a 10.5648 _cell_length_b 24.0246 _cell_length_c 10.4561 _exptl_crystal_F_000 1336.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file rz2684Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 483.77 _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 5.74 0.17 1.82 o 2 0 0 44977.88 48843.71 960.08 o 3 0 0 116.92 121.12 12.13 o 4 0 0 16361.64 14869.59 121.86 o 5 0 0 325.16 331.18 22.93 o 6 0 0 26118.80 25558.95 192.60 o 7 0 0 1450.78 1332.73 49.16 o 8 0 0 7363.49 8358.43 194.53 o 9 0 0 573.71 533.07 62.35 o 10 0 0 1333.94 1438.40 97.55 o 11 0 0 47.12 53.27 36.98 o 12 0 0 597.64 610.24 81.70 o 2 1 0 4466.70 3403.73 718.93 o 3 1 0 583.26 622.98 39.26 o 4 1 0 120.73 106.38 9.55 o 5 1 0 1646.63 1824.92 33.85 o 6 1 0 267.75 256.25 20.19 o 7 1 0 5597.41 5122.39 79.10 o 8 1 0 566.77 652.92 43.30 o 9 1 0 378.42 372.32 38.95 o 10 1 0 352.37 303.26 39.10 o 11 1 0 390.39 468.85 48.53 o 12 1 0 63.16 84.87 35.38 o 1 2 0 4412.92 4373.43 64.72 o 2 2 0 437.37 467.70 16.18 o 3 2 0 7608.34 8051.35 199.86 o 4 2 0 342.42 180.87 58.10 o 5 2 0 516.80 509.99 66.80 o 6 2 0 298.06 354.63 23.00 o 7 2 0 263.07 280.78 23.51 o 8 2 0 112.90 80.08 20.30 o 9 2 0 170.02 143.18 27.78 o 10 2 0 19.32 17.29 18.46 o 11 2 0 12.33 0.00 21.67 o 12 2 0 13.18 15.39 29.62 o 1 3 0 28835.09 31896.21 335.44 o 2 3 0 1928.95 1904.39 28.62 o 3 3 0 5279.73 5003.68 55.04 o 4 3 0 350.81 361.85 18.90 o 5 3 0 2154.90 1874.12 43.17 o 6 3 0 850.33 755.13 105.77 o 7 3 0 3719.16 2949.11 662.73 o 8 3 0 30.46 15.24 14.16 o 9 3 0 844.82 980.21 54.43 o 10 3 0 162.27 190.16 34.22 o 11 3 0 302.70 245.55 46.45 o 12 3 0 94.10 111.85 38.91 o 0 4 0 18044.12 16282.00 134.89 o 1 4 0 154.91 123.40 58.53 o 2 4 0 10256.34 11484.22 76.15 o 3 4 0 806.91 844.37 24.10 o 4 4 0 3199.37 3313.47 51.94 o 5 4 0 351.99 367.50 21.70 o 6 4 0 5369.30 5314.29 78.83 o 7 4 0 1263.81 1307.31 43.87 o 8 4 0 1765.32 1496.50 60.70 o 9 4 0 1124.28 1091.10 117.45 o 10 4 0 750.79 749.83 64.92 o 11 4 0 256.01 221.37 45.51 o 12 4 0 524.19 603.40 69.06 o 1 5 0 12978.85 14490.48 151.84 o 2 5 0 469.17 555.95 24.60 o 3 5 0 7022.69 6510.03 60.36 o 4 5 0 701.19 721.67 25.71 o 5 5 0 4092.31 4105.70 64.85 o 6 5 0 1174.12 1156.49 38.84 o 7 5 0 4350.07 4334.03 78.03 o 8 5 0 320.39 306.61 33.23 o 9 5 0 1421.74 1447.50 77.13 o 10 5 0 326.48 363.86 51.27 o 11 5 0 405.83 392.18 55.58 o 12 5 0 133.79 133.54 42.12 o 0 6 0 1942.41 1901.00 45.72 o 1 6 0 3876.79 3874.32 67.57 o 2 6 0 1046.16 1125.50 46.76 o 3 6 0 1075.82 1133.18 26.31 o 4 6 0 18.27 11.05 6.41 o 5 6 0 816.38 802.04 25.85 o 6 6 0 14.63 12.88 7.85 o 7 6 0 3.27 2.51 10.82 o 8 6 0 1.50 9.37 14.31 o 9 6 0 42.78 36.14 24.18 o 10 6 0 390.78 368.07 51.43 o 11 6 0 22.16 30.01 28.04 o 12 6 0 38.30 47.19 33.22 o 1 7 0 5336.57 5083.98 128.05 o 2 7 0 29.10 16.75 21.64 o 3 7 0 3136.71 3059.13 44.66 o 4 7 0 12.32 13.24 6.90 o 5 7 0 5333.70 5615.57 70.72 o 6 7 0 426.00 354.69 20.88 o 7 7 0 2979.38 2973.30 66.63 o 8 7 0 481.41 476.90 48.16 o 9 7 0 716.05 707.09 60.74 o 10 7 0 330.70 324.04 49.15 o 11 7 0 91.14 38.28 29.60 o 12 7 0 63.59 64.72 36.33 o 0 8 0 8398.27 11259.35 476.48 o 1 8 0 22.19 34.93 7.34 o 2 8 0 8744.73 8493.77 176.34 o 3 8 0 499.07 494.29 29.46 o 4 8 0 2049.51 1558.84 34.87 o 5 8 0 700.98 751.21 27.89 o 6 8 0 8600.29 8929.07 115.49 o 7 8 0 604.86 512.71 42.87 o 8 8 0 4413.90 4476.95 116.52 o 9 8 0 781.64 842.41 80.97 o 10 8 0 651.99 701.17 81.62 o 11 8 0 184.99 197.93 54.66 o 12 8 0 428.47 568.50 85.40 o 1 9 0 31497.63 29487.10 368.11 o 2 9 0 528.82 519.48 30.74 o 3 9 0 6513.29 6592.63 103.66 o 4 9 0 19.63 22.61 10.74 o 5 9 0 546.18 494.53 23.76 o 6 9 0 506.45 520.72 42.09 o 7 9 0 3249.14 3329.69 98.42 o 8 9 0 303.84 298.11 39.69 o 9 9 0 3009.84 3320.70 145.35 o 10 9 0 109.95 89.23 40.77 o 11 9 0 71.26 15.11 34.96 o 0 10 0 98.00 127.66 20.03 o 1 10 0 4681.09 4866.79 90.06 o 2 10 0 2420.04 2349.24 68.50 o 3 10 0 680.18 627.00 275.52 o 4 10 0 6.30 0.08 10.78 o 5 10 0 619.27 576.78 32.64 o 6 10 0 44.78 35.94 17.11 o 7 10 0 75.02 81.21 23.87 o 8 10 0 58.20 57.41 24.22 o 9 10 0 134.13 167.70 49.11 o 10 10 0 157.01 135.45 42.79 o 11 10 0 3.67 0.00 31.56 o 1 11 0 7932.88 8280.18 84.20 o 2 11 0 1299.49 1448.69 52.59 o 3 11 0 1865.76 1585.74 72.73 o 4 11 0 2.55 15.73 13.41 o 5 11 0 762.49 663.58 36.08 o 6 11 0 264.89 327.22 37.43 o 7 11 0 998.39 999.95 58.83 o 8 11 0 869.34 809.36 58.71 o 9 11 0 513.72 539.73 71.76 o 10 11 0 67.75 69.34 41.07 o 11 11 0 64.55 80.24 44.58 o 0 12 0 32400.98 31588.90 587.90 o 1 12 0 143.41 126.45 14.87 o 2 12 0 19074.46 18572.10 193.57 o 3 12 0 3.79 10.95 12.38 o 4 12 0 1218.04 1205.40 54.23 o 5 12 0 302.94 310.41 29.05 o 6 12 0 3670.44 3913.04 108.31 o 7 12 0 488.19 565.10 50.50 o 8 12 0 2365.10 2648.66 98.79 o 9 12 0 341.46 383.49 64.04 o 10 12 0 337.17 375.23 68.62 o 11 12 0 29.63 33.16 37.46 o 1 13 0 2532.46 3481.69 60.43 o 2 13 0 7.19 9.75 12.93 o 3 13 0 1863.71 2061.77 69.49 o 4 13 0 373.23 462.74 38.69 o 5 13 0 1229.27 1173.43 49.56 o 6 13 0 464.14 423.64 43.36 o 7 13 0 1822.55 1593.48 76.40 o 8 13 0 366.77 315.10 44.87 o 9 13 0 401.05 403.92 66.18 o 10 13 0 214.42 250.81 60.56 o 11 13 0 2.32 40.89 41.57 o 0 14 0 132.13 88.50 22.33 o 1 14 0 275.67 286.60 22.30 o 2 14 0 88.05 135.78 24.04 o 3 14 0 241.79 230.75 30.50 o 4 14 0 1.29 0.83 13.60 o 5 14 0 94.58 81.88 23.21 o 6 14 0 284.28 364.47 42.59 o 7 14 0 212.17 178.40 35.06 o 8 14 0 55.98 51.85 27.56 o 9 14 0 27.08 6.47 30.98 o 10 14 0 0.06 0.00 29.84 o 1 15 0 2262.75 2312.09 53.77 o 2 15 0 30.47 40.77 18.17 o 3 15 0 973.61 1087.78 56.17 o 4 15 0 4.37 0.00 12.15 o 5 15 0 984.89 1031.64 61.12 o 6 15 0 37.63 32.83 21.37 o 7 15 0 734.41 720.23 59.41 o 8 15 0 90.73 73.72 30.29 o 9 15 0 245.50 200.07 52.43 o 10 15 0 36.26 14.39 36.37 o 0 16 0 5040.98 5769.67 320.98 o 1 16 0 39.33 42.23 18.27 o 2 16 0 4981.45 5316.28 171.99 o 3 16 0 135.53 117.60 26.17 o 4 16 0 3620.56 3595.13 103.16 o 5 16 0 231.74 211.00 49.50 o 6 16 0 2411.80 2247.83 98.02 o 7 16 0 292.01 279.47 43.59 o 8 16 0 1120.13 1089.38 73.14 o 9 16 0 285.35 308.06 63.04 o 10 16 0 848.71 946.51 99.77 o 1 17 0 5484.00 5356.68 215.26 o 2 17 0 58.06 49.35 21.08 o 3 17 0 4113.04 4217.94 111.29 o 4 17 0 293.78 262.16 36.99 o 5 17 0 2159.97 2473.27 91.46 o 6 17 0 138.23 97.19 29.84 o 7 17 0 2048.70 2198.77 96.70 o 8 17 0 75.48 63.07 29.23 o 9 17 0 817.35 889.51 93.78 o 10 17 0 98.78 156.51 53.79 o 0 18 0 1188.09 1179.12 113.79 o 1 18 0 495.11 583.85 45.32 o 2 18 0 15.73 8.04 17.36 o 3 18 0 5.26 7.24 16.82 o 4 18 0 6.31 0.06 16.86 o 5 18 0 189.34 136.29 57.95 o 6 18 0 53.01 47.34 25.60 o 7 18 0 26.87 48.01 27.50 o 8 18 0 77.29 120.08 34.89 o 9 18 0 4.39 19.36 42.20 o 1 19 0 362.34 408.17 85.81 o 2 19 0 1032.64 939.23 58.58 o 3 19 0 129.80 96.62 27.99 o 4 19 0 1.76 0.00 17.78 o 5 19 0 366.27 154.21 107.81 o 6 19 0 0.78 0.00 21.33 o 7 19 0 179.63 163.19 38.57 o 8 19 0 160.63 122.13 36.78 o 9 19 0 66.27 51.61 41.40 o 0 20 0 4463.40 4184.53 217.14 o 1 20 0 2.02 9.87 26.57 o 2 20 0 934.18 990.72 61.31 o 3 20 0 179.70 176.88 35.69 o 4 20 0 275.06 309.66 43.84 o 5 20 0 54.16 42.79 26.39 o 6 20 0 1109.03 1223.36 137.26 o 7 20 0 198.37 202.87 42.43 o 8 20 0 416.67 494.83 61.25 o 1 21 0 2241.22 2379.82 120.82 o 2 21 0 28.23 0.00 26.51 o 3 21 0 47.49 34.03 24.00 o 4 21 0 52.22 76.67 28.56 o 5 21 0 170.02 84.67 39.59 o 6 21 0 110.16 83.79 38.63 o 7 21 0 744.07 809.61 71.22 o 8 21 0 70.75 53.22 33.02 o 0 22 0 1863.59 1657.50 151.72 o 1 22 0 4.16 17.48 29.22 o 2 22 0 30.77 23.14 30.79 o 3 22 0 0.04 16.03 29.97 o 4 22 0 181.78 319.64 47.26 o 5 22 0 5.36 0.00 27.62 o 6 22 0 255.06 285.59 61.10 o 7 22 0 4.76 3.02 27.76 o 8 22 0 46.14 96.42 38.61 o 1 23 0 572.44 440.79 68.45 o 2 23 0 14.16 0.00 27.41 o 3 23 0 384.84 464.16 113.31 o 4 23 0 9.84 0.00 26.15 o 5 23 0 209.30 170.51 47.73 o 6 23 0 77.84 57.09 39.16 o 7 23 0 92.27 95.28 36.50 o 0 24 0 1234.90 1305.71 142.71 o 1 24 0 0.24 30.16 34.18 o 2 24 0 1311.98 1294.81 100.36 o 3 24 0 57.96 58.12 46.46 o 4 24 0 723.60 634.73 81.50 o 5 24 0 53.90 7.42 32.60 o 6 24 0 553.52 528.96 77.60 o 1 25 0 1161.13 1165.88 99.21 o 2 25 0 1.76 3.67 34.05 o 3 25 0 725.51 805.55 91.68 o 4 25 0 33.60 14.45 34.72 o 5 25 0 415.88 395.89 102.41 o 6 25 0 46.50 70.38 42.57 o 0 26 0 337.00 379.29 100.51 o 1 26 0 14.34 35.38 36.52 o 2 26 0 45.86 65.93 45.28 o 3 26 0 0.00 20.20 37.25 o 4 26 0 11.94 10.62 38.87 o 5 26 0 41.27 64.01 62.11 o 1 27 0 61.99 69.35 44.04 o 2 27 0 1.68 0.00 34.45 o 3 27 0 106.24 22.91 39.47 o 4 27 0 2.71 0.00 35.30 o 0 28 0 207.56 186.80 82.97 o 1 28 0 0.00 16.56 37.03 o 2 28 0 387.59 302.26 70.34 o -12 1 1 71.86 82.13 35.64 o -11 1 1 45.66 36.19 25.73 o -10 1 1 638.53 682.79 52.32 o -9 1 1 8.33 0.18 15.69 o -8 1 1 1943.96 1932.21 68.22 o -7 1 1 2258.11 2161.24 55.18 o -6 1 1 6467.32 6719.34 81.11 o -5 1 1 255.58 260.79 16.51 o -4 1 1 2909.46 2831.32 41.84 o -3 1 1 3442.12 3090.68 38.87 o -2 1 1 12001.42 12047.33 85.71 o -1 1 1 1304.38 1129.96 21.87 o 1 1 1 156.24 51.04 35.69 o 2 1 1 6719.44 5425.38 1297.86 o 3 1 1 131.10 144.26 13.81 o 4 1 1 1947.38 2032.86 36.33 o 5 1 1 4117.70 4474.76 67.22 o 6 1 1 5019.98 5209.49 80.78 o 7 1 1 324.57 380.07 32.41 o 8 1 1 1700.95 1699.34 63.82 o 9 1 1 1089.79 1230.48 60.46 o 10 1 1 189.04 175.15 32.79 o 11 1 1 185.65 170.26 34.70 o 12 1 1 166.76 170.48 43.49 o -12 2 1 69.89 54.61 32.96 o -11 2 1 262.92 330.08 43.00 o -10 2 1 242.18 233.56 36.70 o -9 2 1 2073.27 2163.00 77.47 o -8 2 1 180.49 189.90 28.13 o -7 2 1 6491.08 6730.14 95.90 o -6 2 1 1371.98 1423.68 42.51 o -5 2 1 15191.74 15175.72 122.50 o -4 2 1 1037.57 1019.26 43.17 o -3 2 1 1320.87 901.01 177.59 o -2 2 1 4392.96 4125.81 59.02 o -1 2 1 21804.89 23928.37 393.85 o 0 2 1 947.66 704.77 17.34 o 1 2 1 21919.71 24209.86 94.60 o 2 2 1 10181.99 10733.31 85.88 o 3 2 1 2165.06 2006.43 35.56 o 4 2 1 110.48 102.92 16.54 o 5 2 1 11116.54 11721.24 111.07 o 6 2 1 203.50 212.23 20.29 o 7 2 1 4243.95 4351.06 92.61 o 8 2 1 2450.61 2468.54 76.19 o 9 2 1 522.79 557.92 44.85 o 10 2 1 339.29 332.91 40.66 o 11 2 1 604.25 700.25 67.33 o 12 2 1 384.92 345.63 57.10 o -12 3 1 102.86 51.37 34.19 o -11 3 1 44.12 25.59 26.85 o -10 3 1 669.98 745.41 54.29 o -9 3 1 191.18 180.49 30.33 o -8 3 1 1776.47 1995.90 69.22 o -7 3 1 417.43 423.52 28.31 o -6 3 1 5170.90 5167.31 89.21 o -5 3 1 17.08 8.23 6.67 o -4 3 1 2468.01 1905.14 124.98 o -3 3 1 1550.95 1613.62 33.17 o -2 3 1 11258.85 11217.64 183.40 o -1 3 1 511.43 508.50 19.72 o 0 3 1 41015.28 46088.12 326.97 o 1 3 1 709.31 743.72 14.82 o 2 3 1 25302.38 28670.04 113.28 o 3 3 1 536.83 713.85 22.27 o 4 3 1 3881.15 3565.60 52.14 o 5 3 1 3386.70 3299.11 55.36 o 6 3 1 3053.62 2667.88 53.75 o 7 3 1 429.55 186.90 79.42 o 8 3 1 1483.27 1015.18 422.27 o 9 3 1 528.69 453.34 74.22 o 10 3 1 449.84 443.14 44.86 o 11 3 1 177.75 168.62 41.59 o 12 3 1 237.78 257.23 50.66 o -12 4 1 21.42 21.58 30.00 o -11 4 1 14.04 3.56 25.31 o -10 4 1 33.70 45.31 28.09 o -9 4 1 2.67 5.03 12.36 o -8 4 1 8.26 1.59 10.25 o -7 4 1 20.25 48.22 13.52 o -6 4 1 195.20 230.53 21.01 o -5 4 1 14.74 10.30 8.00 o -4 4 1 26.62 16.94 7.40 o -3 4 1 5.68 48.87 10.69 o -2 4 1 2453.94 1873.96 916.29 o -1 4 1 2324.27 2327.22 38.76 o 0 4 1 237.18 242.04 11.74 o 1 4 1 173.80 219.56 29.94 o 2 4 1 43.29 41.97 6.34 o 3 4 1 390.29 416.83 14.55 o 4 4 1 323.84 316.01 13.76 o 5 4 1 215.21 191.43 16.84 o 6 4 1 0.28 0.08 8.30 o 7 4 1 77.02 62.91 13.97 o 8 4 1 228.89 230.51 29.67 o 9 4 1 45.64 69.71 22.13 o 10 4 1 15.11 4.72 21.27 o 11 4 1 1.46 5.00 25.04 o 12 4 1 11.86 6.09 28.82 o -12 5 1 264.94 283.70 53.02 o -11 5 1 60.73 64.18 31.92 o -10 5 1 653.30 746.72 65.20 o -9 5 1 81.10 83.07 23.93 o -8 5 1 1902.52 1880.12 57.32 o -7 5 1 19.89 9.03 11.22 o -6 5 1 4342.01 4266.35 73.66 o -5 5 1 458.64 362.42 22.51 o -4 5 1 4027.66 3804.17 63.66 o -3 5 1 109.84 93.61 11.75 o -2 5 1 3717.84 3828.33 57.07 o -1 5 1 15.96 11.58 6.55 o 0 5 1 8420.57 10682.66 75.82 o 1 5 1 3259.98 1776.82 1232.53 o 2 5 1 16662.27 17348.25 99.21 o 3 5 1 45.04 39.41 7.29 o 4 5 1 1563.74 1580.91 34.00 o 5 5 1 10.49 11.19 6.08 o 6 5 1 1570.66 1577.80 44.22 o 7 5 1 223.70 194.30 21.42 o 8 5 1 1815.42 1906.95 67.53 o 9 5 1 543.93 574.62 54.53 o 10 5 1 402.18 386.56 51.25 o 11 5 1 232.08 202.70 45.01 o 12 5 1 268.40 238.87 51.14 o -12 6 1 203.14 175.04 56.63 o -11 6 1 793.24 722.69 69.64 o -10 6 1 142.97 124.64 34.94 o -9 6 1 3676.00 3655.32 120.14 o -8 6 1 244.49 247.87 26.98 o -7 6 1 8199.40 8379.95 111.34 o -6 6 1 461.76 418.37 29.74 o -5 6 1 4870.30 4397.42 76.08 o -4 6 1 1339.65 1424.10 42.84 o -3 6 1 2974.53 3135.79 60.43 o -2 6 1 623.22 669.98 25.34 o -1 6 1 45524.80 45947.11 217.62 o 0 6 1 776.75 862.22 23.77 o 1 6 1 51780.37 54175.29 434.01 o 2 6 1 26.15 19.26 9.20 o 3 6 1 4071.41 4130.40 51.20 o 4 6 1 6443.98 6123.58 72.08 o 5 6 1 5956.87 5484.63 60.26 o 6 6 1 1959.77 1881.96 48.56 o 7 6 1 6365.59 6474.67 95.69 o 8 6 1 1803.14 1702.52 79.23 o 9 6 1 1946.18 1880.64 88.44 o 10 6 1 701.14 747.52 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