#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217435.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_2217435_Fobs loop_ _publ_author_name 'Sanchez Ballester, Noelia M.' 'Elsegood, Mark R. J.' 'Smith, Martin B.' _publ_section_title ; \m-Pyrazine-2,5-dicarboxylato-bis[chlorido(\h^6^-p-cymene)ruthenium(II)] tert-butanol disolvate ; _journal_coeditor_code BV2088 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m309 _journal_page_last m310 _journal_volume 64 _journal_year 2008 _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 91.465 _cell_angle_gamma 90.000 _cell_length_a 9.8483 _cell_length_b 11.3968 _cell_length_c 16.3448 _exptl_crystal_F_000 876.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file bv2088Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NSB60 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 241.79 _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 2 0 0 12047.21 13681.46 277.22 o 3 0 0 16491.70 16306.84 318.59 o 4 0 0 33945.02 32561.85 611.91 o 5 0 0 34059.78 31772.76 887.04 o 6 0 0 11299.12 11427.22 241.30 o 7 0 0 46.07 85.86 28.46 o 8 0 0 1401.33 1326.77 59.34 o 9 0 0 1363.29 1488.45 75.93 o 10 0 0 1536.57 1501.31 120.65 o 11 0 0 647.13 700.38 48.39 o 12 0 0 1.60 55.34 33.04 o 2 1 0 16313.72 17151.14 253.72 o 3 1 0 22916.39 23117.16 312.29 o 4 1 0 2167.84 2613.69 41.79 o 5 1 0 3.03 19.41 6.61 o 6 1 0 5375.52 4720.60 80.75 o 7 1 0 4029.94 3777.83 73.50 o 8 1 0 3307.23 3011.33 69.66 o 9 1 0 162.36 110.72 13.43 o 10 1 0 383.22 413.83 30.15 o 11 1 0 493.71 425.61 49.65 o 12 1 0 657.77 862.00 65.37 o 0 2 0 27485.33 29283.02 943.94 o 1 2 0 30054.40 32482.06 637.31 o 2 2 0 2109.90 2348.49 50.12 o 3 2 0 10631.12 9583.73 138.48 o 4 2 0 12854.12 12080.59 211.51 o 5 2 0 20644.65 20175.96 293.62 o 6 2 0 1770.57 1620.28 40.92 o 7 2 0 1546.16 1337.68 40.02 o 8 2 0 732.99 743.26 36.80 o 9 2 0 1830.53 1804.41 57.22 o 10 2 0 1020.80 1063.41 47.13 o 11 2 0 1278.64 1153.32 46.02 o 12 2 0 184.25 198.83 29.40 o 1 3 0 3822.26 4087.21 95.10 o 2 3 0 9888.92 9414.40 169.28 o 3 3 0 12881.26 13367.17 266.95 o 4 3 0 2222.82 2185.11 35.96 o 5 3 0 290.47 189.04 10.21 o 6 3 0 2664.44 2680.39 63.59 o 7 3 0 4651.63 4528.57 118.30 o 8 3 0 1892.88 1703.01 103.80 o 9 3 0 549.60 421.60 35.41 o 10 3 0 24.83 7.55 18.26 o 11 3 0 84.42 155.72 25.70 o 12 3 0 636.08 671.89 48.83 o 0 4 0 31831.56 30704.78 1441.51 o 1 4 0 3621.04 4166.33 89.08 o 2 4 0 495.29 558.52 18.55 o 3 4 0 6832.83 7040.70 158.78 o 4 4 0 10499.28 9840.59 160.45 o 5 4 0 3328.96 3027.51 60.00 o 6 4 0 635.36 658.97 24.52 o 7 4 0 508.79 506.11 25.78 o 8 4 0 4095.59 4044.73 141.85 o 9 4 0 822.48 968.41 55.43 o 10 4 0 909.14 901.49 62.59 o 11 4 0 263.60 287.85 26.68 o 12 4 0 1.11 10.62 25.72 o 1 5 0 1727.03 1572.63 58.43 o 2 5 0 5641.73 6555.90 128.90 o 3 5 0 40.90 31.88 10.23 o 4 5 0 122.84 192.46 16.60 o 5 5 0 264.51 284.45 18.50 o 6 5 0 1095.79 1167.89 38.50 o 7 5 0 2649.13 2575.37 67.09 o 8 5 0 950.56 934.22 35.85 o 9 5 0 0.27 -19.96 15.97 o 10 5 0 2.75 32.12 20.10 o 11 5 0 240.61 317.00 31.44 o 12 5 0 280.37 219.28 36.43 o 0 6 0 174.84 148.64 25.14 o 1 6 0 4638.78 4703.68 143.50 o 2 6 0 31.85 19.33 9.71 o 3 6 0 105.75 189.33 17.00 o 4 6 0 7.70 -4.32 11.77 o 5 6 0 230.12 187.48 22.45 o 6 6 0 212.36 196.76 16.12 o 7 6 0 173.61 184.89 16.92 o 8 6 0 21.18 74.77 39.23 o 9 6 0 2.82 62.52 23.96 o 10 6 0 12.29 -25.20 22.79 o 11 6 0 41.66 2.01 26.39 o 1 7 0 76.74 94.17 17.13 o 2 7 0 291.92 269.46 20.84 o 3 7 0 629.78 512.47 27.88 o 4 7 0 241.76 139.56 18.88 o 5 7 0 175.80 259.04 22.72 o 6 7 0 521.71 482.58 27.07 o 7 7 0 122.85 101.02 14.58 o 8 7 0 1017.58 1060.59 39.32 o 9 7 0 50.60 46.01 23.79 o 10 7 0 98.71 33.11 24.98 o 11 7 0 12.72 26.37 18.42 o 0 8 0 1374.42 1471.91 80.49 o 1 8 0 702.58 598.23 26.33 o 2 8 0 166.72 142.21 18.60 o 3 8 0 1102.32 1050.72 56.44 o 4 8 0 575.70 608.45 28.80 o 5 8 0 1181.65 1262.21 48.69 o 6 8 0 79.67 111.35 17.14 o 7 8 0 76.69 45.79 16.57 o 8 8 0 118.54 143.22 16.70 o 9 8 0 954.32 979.77 52.52 o 10 8 0 415.48 411.42 52.36 o 1 9 0 4.51 -5.95 10.26 o 2 9 0 1346.86 1360.11 43.83 o 3 9 0 1914.79 1985.80 148.32 o 4 9 0 51.74 10.08 19.00 o 5 9 0 247.61 236.88 22.29 o 6 9 0 48.49 120.18 32.14 o 7 9 0 724.40 753.61 40.00 o 8 9 0 441.56 372.24 50.12 o 9 9 0 20.40 40.28 21.66 o 10 9 0 145.78 180.37 32.77 o 0 10 0 8665.00 7937.85 298.51 o 1 10 0 5524.19 5931.25 168.81 o 2 10 0 448.36 483.54 37.19 o 3 10 0 888.06 752.25 47.35 o 4 10 0 5760.54 5158.56 254.02 o 5 10 0 3239.39 3416.85 129.02 o 6 10 0 1108.89 1220.62 63.85 o 7 10 0 0.94 19.35 17.25 o 8 10 0 396.42 347.60 36.29 o 9 10 0 213.02 98.86 30.77 o 1 11 0 758.28 787.82 49.19 o 2 11 0 6578.57 6804.82 220.36 o 3 11 0 5132.69 5320.41 184.92 o 4 11 0 744.70 906.25 89.38 o 5 11 0 339.53 385.39 28.04 o 6 11 0 1040.93 1107.44 62.03 o 7 11 0 1666.94 1712.17 91.47 o 8 11 0 1227.94 1127.73 65.58 o 0 12 0 10266.82 10948.86 532.39 o 1 12 0 8080.36 8209.53 351.33 o 2 12 0 411.87 487.50 38.69 o 3 12 0 1725.11 1675.73 109.51 o 4 12 0 4178.56 4018.29 209.94 o 5 12 0 4570.12 4334.46 202.70 o 6 12 0 1278.54 1110.12 66.20 o 7 12 0 112.13 16.71 27.23 o 1 13 0 1844.48 1638.01 75.49 o 2 13 0 4914.97 5197.79 213.61 o 3 13 0 4106.72 4058.54 169.79 o 4 13 0 1249.45 1298.80 83.36 o 5 13 0 7.35 56.11 24.24 o 6 13 0 468.67 359.97 41.74 o 0 14 0 3668.99 3818.31 291.83 o 1 14 0 2083.30 2019.11 102.71 o 2 14 0 27.34 26.82 28.51 o 3 14 0 957.85 803.59 51.11 o 4 14 0 3381.35 3096.07 237.92 o -12 1 1 100.98 76.52 28.28 o -11 1 1 140.87 67.92 24.38 o -10 1 1 184.09 282.31 27.15 o -9 1 1 939.60 1019.31 37.11 o -8 1 1 336.34 261.07 15.41 o -7 1 1 8.27 6.28 8.88 o -6 1 1 1419.14 1273.22 26.91 o -5 1 1 649.65 617.41 17.37 o -4 1 1 463.90 389.59 12.24 o -3 1 1 1631.58 1688.53 29.68 o -2 1 1 2113.43 2176.87 34.02 o -1 1 1 3230.70 3156.70 67.63 o 1 1 1 2240.95 2154.12 51.81 o 2 1 1 77.53 64.41 7.26 o 3 1 1 1038.27 1107.42 25.02 o 4 1 1 7.68 8.61 6.52 o 5 1 1 2754.69 2637.28 40.64 o 6 1 1 7.56 7.13 6.56 o 7 1 1 84.84 62.60 10.44 o 8 1 1 588.03 486.25 22.26 o 9 1 1 939.53 1012.24 37.64 o 10 1 1 272.81 227.83 25.63 o 11 1 1 6.03 32.64 20.89 o 12 1 1 2.10 87.20 30.50 o -12 2 1 118.46 35.85 33.47 o -11 2 1 8.54 21.69 20.53 o -10 2 1 51.52 48.04 20.72 o -9 2 1 627.37 601.01 40.71 o -8 2 1 123.23 73.33 15.70 o -7 2 1 429.18 385.51 22.43 o -6 2 1 576.68 535.91 23.58 o -5 2 1 420.67 470.56 15.57 o -4 2 1 451.87 493.50 15.36 o -3 2 1 1817.60 1780.54 29.17 o -2 2 1 883.24 811.63 16.90 o -1 2 1 7379.91 7314.82 152.09 o 0 2 1 10662.23 10789.82 293.23 o 1 2 1 18859.25 21447.64 410.66 o 2 2 1 8322.88 7920.47 146.96 o 3 2 1 2563.38 2816.22 43.06 o 4 2 1 781.95 878.17 21.41 o 5 2 1 1234.63 1138.51 22.22 o 6 2 1 4510.94 4514.66 79.37 o 7 2 1 3006.01 3024.79 70.05 o 8 2 1 1144.24 1002.60 53.94 o 9 2 1 673.02 575.80 31.26 o 10 2 1 8.35 18.85 23.27 o 11 2 1 189.91 259.41 28.15 o 12 2 1 228.91 285.92 37.28 o -12 3 1 65.63 27.25 24.38 o -11 3 1 242.65 236.06 32.46 o -10 3 1 1094.10 858.54 48.33 o -9 3 1 911.11 864.80 74.36 o -8 3 1 479.06 502.07 26.27 o -7 3 1 25.44 40.64 20.90 o -6 3 1 1414.75 1381.98 36.21 o -5 3 1 3196.56 3128.77 50.77 o -4 3 1 11725.50 10960.52 236.46 o -3 3 1 250.62 217.68 13.24 o -2 3 1 1850.10 1980.17 39.50 o -1 3 1 3834.17 3962.96 92.20 o 0 3 1 30426.28 31758.43 674.62 o 1 3 1 4116.44 4268.69 84.19 o 2 3 1 4524.99 4669.05 118.02 o 3 3 1 5956.15 6116.28 101.51 o 4 3 1 19506.48 19193.16 290.93 o 5 3 1 8620.50 8884.08 144.33 o 6 3 1 3741.34 3655.52 77.12 o 7 3 1 53.71 53.55 14.07 o 8 3 1 1290.75 1350.66 51.56 o 9 3 1 3482.23 3405.72 99.18 o 10 3 1 1354.24 1176.13 47.37 o 11 3 1 73.25 113.12 37.13 o 12 3 1 7.85 27.42 23.46 o -12 4 1 390.48 461.88 42.11 o -11 4 1 0.42 31.43 21.69 o -10 4 1 145.61 115.65 19.30 o -9 4 1 475.10 507.66 35.92 o -8 4 1 96.20 -2.67 21.32 o -7 4 1 1353.33 1440.29 40.80 o -6 4 1 3364.44 2999.51 65.18 o -5 4 1 0.04 8.93 7.49 o -4 4 1 987.28 1158.75 29.78 o -3 4 1 6452.14 5656.71 95.79 o -2 4 1 8532.66 8906.68 177.44 o -1 4 1 15737.99 15329.74 328.71 o 0 4 1 92.03 206.00 14.55 o 1 4 1 7375.90 7134.60 178.49 o 2 4 1 8748.32 8198.76 148.08 o 3 4 1 6229.19 6687.76 121.44 o 4 4 1 1905.27 1911.13 44.55 o 5 4 1 1044.46 762.67 23.34 o 6 4 1 6694.39 6383.26 186.32 o 7 4 1 1202.44 876.90 27.70 o 8 4 1 394.07 391.46 23.93 o 9 4 1 53.76 69.15 24.68 o 10 4 1 116.10 151.13 25.47 o 11 4 1 749.36 682.32 46.48 o 12 4 1 833.05 853.99 59.08 o -12 5 1 560.71 597.16 42.27 o -11 5 1 977.10 950.85 63.46 o -10 5 1 985.49 1066.00 46.18 o -9 5 1 1809.67 1600.06 116.95 o -8 5 1 114.53 97.42 21.85 o -7 5 1 726.25 922.92 36.09 o -6 5 1 5164.82 4896.26 105.65 o -5 5 1 7767.93 7083.67 247.30 o -4 5 1 6489.31 5981.09 107.16 o -3 5 1 1665.89 1304.50 33.78 o -2 5 1 4868.19 5574.58 112.79 o -1 5 1 18785.12 18943.25 681.82 o 0 5 1 18644.24 19081.12 684.77 o 1 5 1 26297.15 26904.14 557.17 o 2 5 1 3056.01 3232.84 63.88 o 3 5 1 4428.47 3993.67 74.02 o 4 5 1 15246.99 15201.54 275.11 o 5 5 1 15835.65 14989.11 277.41 o 6 5 1 4169.51 4229.19 107.48 o 7 5 1 117.60 146.16 19.52 o 8 5 1 2919.34 2811.02 82.64 o 9 5 1 5690.23 5831.81 164.51 o 10 5 1 2342.62 2593.49 96.26 o 11 5 1 448.07 300.44 39.42 o 12 5 1 10.90 36.22 24.69 o -11 6 1 28.30 28.12 22.87 o -10 6 1 265.06 240.56 25.03 o -9 6 1 735.71 719.76 36.83 o -8 6 1 1939.70 1784.39 57.61 o -7 6 1 2691.81 2328.53 62.01 o -6 6 1 1239.72 1369.65 44.08 o -5 6 1 37.05 61.00 16.97 o -4 6 1 2218.50 2123.85 55.40 o -3 6 1 7920.47 8626.83 166.25 o -2 6 1 15468.61 15235.43 309.57 o -1 6 1 10259.07 9365.85 356.96 o 0 6 1 976.79 804.28 30.57 o 1 6 1 12331.00 13360.84 257.12 o 2 6 1 15357.37 15164.35 322.12 o 3 6 1 7384.41 7287.62 151.20 o 4 6 1 1424.81 1673.72 45.44 o 5 6 1 432.16 364.46 19.79 o 6 6 1 4238.89 3943.39 84.06 o 7 6 1 4896.23 5026.04 126.58 o 8 6 1 731.68 726.87 52.38 o 9 6 1 128.41 158.47 19.44 o 10 6 1 247.43 221.23 35.93 o 11 6 1 989.30 1049.74 56.24 o -11 7 1 805.38 840.01 42.52 o -10 7 1 1567.16 1572.37 77.82 o -9 7 1 1571.68 1796.68 64.98 o -8 7 1 949.62 830.71 64.35 o -7 7 1 1083.22 1020.54 59.22 o -6 7 1 2922.69 3227.18 103.56 o -5 7 1 5095.86 5200.23 143.16 o -4 7 1 9552.84 9309.94 237.78 o -3 7 1 2185.00 2037.06 53.22 o -2 7 1 1193.18 1226.62 36.26 o -1 7 1 10504.05 10992.38 386.75 o 0 7 1 18185.46 19476.43 419.17 o 1 7 1 11090.13 11677.63 236.13 o 2 7 1 1044.99 1069.79 36.29 o 3 7 1 5558.76 5843.43 146.81 o 4 7 1 14000.70 13602.97 309.79 o 5 7 1 8492.82 8667.70 220.95 o 6 7 1 4466.33 4180.31 113.07 o 7 7 1 150.89 91.85 16.58 o 8 7 1 4368.50 4230.08 161.01 o 9 7 1 5086.95 4892.88 150.20 o 10 7 1 1999.69 2051.55 84.93 o 11 7 1 155.94 142.57 31.65 o -10 8 1 328.57 217.36 35.60 o -9 8 1 338.13 267.36 30.60 o -8 8 1 1716.96 1591.99 68.36 o -7 8 1 2805.67 3066.17 96.11 o -6 8 1 1668.52 1462.71 50.63 o -5 8 1 43.25 37.98 19.42 o -4 8 1 1456.97 1599.41 58.11 o -3 8 1 5983.07 5795.10 196.76 o -2 8 1 12001.37 12099.81 276.14 o -1 8 1 2098.12 1822.08 51.94 o 0 8 1 20.05 -12.34 13.98 o 1 8 1 7389.89 7766.62 171.30 o 2 8 1 9505.36 9761.69 378.70 o 3 8 1 5428.73 5753.53 155.31 o 4 8 1 554.42 664.66 30.96 o 5 8 1 1022.82 695.56 35.55 o 6 8 1 4733.18 4478.27 134.38 o 7 8 1 3732.90 3616.89 124.76 o 8 8 1 1382.00 1409.04 50.15 o 9 8 1 55.19 41.90 19.13 o 10 8 1 3.51 75.31 19.78 o -10 9 1 709.07 697.17 63.78 o -9 9 1 514.01 532.89 44.96 o -8 9 1 289.22 345.69 36.82 o -7 9 1 149.32 150.03 22.83 o -6 9 1 888.19 819.66 43.95 o -5 9 1 4118.87 4075.64 132.38 o -4 9 1 1881.79 1663.58 81.43 o -3 9 1 1346.59 1404.05 68.60 o -2 9 1 601.50 842.15 57.71 o -1 9 1 3225.35 3464.08 100.90 o 0 9 1 3315.18 3614.04 130.48 o 1 9 1 5425.06 5688.02 232.17 o 2 9 1 144.25 132.59 17.43 o 3 9 1 1192.94 1094.75 57.93 o 4 9 1 5745.62 5994.31 171.37 o 5 9 1 5491.77 5336.37 175.84 o 6 9 1 1348.13 1281.21 93.46 o 7 9 1 12.16 5.76 24.52 o 8 9 1 1131.50 931.34 66.67 o 9 9 1 1565.72 1607.58 86.64 o 10 9 1 1233.88 1221.21 77.74 o -9 10 1 140.56 98.27 30.39 o -8 10 1 672.69 725.47 61.22 o -7 10 1 893.05 611.49 61.88 o -6 10 1 128.79 175.33 35.40 o -5 10 1 0.06 42.25 27.03 o -4 10 1 1179.88 1098.08 53.33 o -3 10 1 2144.89 2393.98 103.02 o -2 10 1 2152.21 1996.37 72.06 o -1 10 1 238.01 283.70 27.27 o 0 10 1 828.80 1063.11 49.31 o 1 10 1 2458.98 2340.97 83.44 o 2 10 1 4604.16 4657.59 154.15 o 3 10 1 2221.78 2127.39 110.80 o 4 10 1 148.26 227.75 23.01 o 5 10 1 519.26 389.89 28.94 o 6 10 1 1539.17 1365.56 64.38 o 7 10 1 2338.75 2294.66 93.91 o 8 10 1 786.06 832.24 60.13 o 9 10 1 310.99 450.58 60.73 o -8 11 1 19.71 29.59 30.95 o -7 11 1 235.18 172.71 24.69 o -6 11 1 1105.20 1162.60 87.75 o -5 11 1 960.25 865.49 43.13 o -4 11 1 730.60 715.80 45.35 o -3 11 1 10.68 12.05 25.46 o -2 11 1 92.24 149.40 26.61 o -1 11 1 3106.23 3121.17 228.74 o 0 11 1 4628.65 4835.85 143.48 o 1 11 1 952.32 1012.32 47.23 o 2 11 1 4.73 26.57 27.53 o 3 11 1 494.54 599.87 37.57 o 4 11 1 1609.76 1515.44 59.38 o 5 11 1 2074.55 2227.69 88.47 o 6 11 1 649.16 510.71 43.77 o 7 11 1 0.47 -28.32 22.42 o 8 11 1 291.73 276.77 52.86 o -7 12 1 369.26 294.38 39.30 o -6 12 1 95.26 88.63 26.88 o -5 12 1 37.31 36.93 23.88 o -4 12 1 308.60 237.51 26.49 o -3 12 1 710.90 747.21 59.34 o -2 12 1 1123.11 1421.38 65.04 o -1 12 1 150.82 157.23 27.01 o 0 12 1 49.34 -16.56 22.63 o 1 12 1 703.55 816.64 48.22 o 2 12 1 481.23 373.97 34.11 o 3 12 1 134.25 216.58 33.68 o 4 12 1 99.06 81.96 23.33 o 5 12 1 12.86 -28.56 19.04 o 6 12 1 60.67 73.31 37.85 o 7 12 1 53.92 44.52 59.05 o -6 13 1 12.63 18.11 37.19 o -5 13 1 0.01 -24.30 16.20 o -4 13 1 289.61 349.84 26.07 o -3 13 1 43.46 55.03 21.17 o -2 13 1 17.91 23.34 23.61 o -1 13 1 17.55 10.53 34.78 o 0 13 1 37.85 76.36 37.95 o 1 13 1 78.58 57.17 21.54 o 2 13 1 112.38 89.71 29.07 o 3 13 1 89.42 45.41 34.67 o 4 13 1 43.07 5.51 15.35 o 5 13 1 14.65 39.69 20.19 o 6 13 1 74.97 95.82 23.07 o -4 14 1 60.58 33.92 24.37 o -3 14 1 3.46 18.49 27.74 o -2 14 1 245.85 252.86 33.55 o -1 14 1 75.31 146.81 25.45 o 0 14 1 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