#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/61/2016131.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_2016131_Fobs loop_ _publ_author_name '\"Ozdemir, Nam\?ik' 'Din\,cer, Muharrem' 'Dayan, Osman' '\,Cetinkaya, Bekir' _publ_section_title ; (Acetonitrile){2,6-bis[1-(2,4,6-trimethylphenylimino)ethyl]pyridine}dichloridoruthenium(II) dichloromethane solvate ; _journal_coeditor_code BG3047 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m407 _journal_page_last m409 _journal_volume 63 _journal_year 2007 _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 133.017 _cell_angle_gamma 90.000 _cell_length_a 14.4002 _cell_length_b 14.5478 _cell_length_c 21.0119 _exptl_crystal_F_000 1424.00 _reflns_d_resolution_high 0.7622 _[local]_cod_data_source_file bg3047Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' namikoz8 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 372.30 _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 25317.09 28818.03 326.06 o 2 0 0 26104.63 21719.55 272.14 o 3 0 0 14949.42 15008.16 544.55 o 4 0 0 1971.69 1754.09 107.06 o 5 0 0 4.74 155.76 92.10 o 6 0 0 25521.79 24233.32 830.29 o 7 0 0 10475.66 10809.33 442.00 o 8 0 0 577.34 509.41 98.09 o 9 0 0 494.42 657.38 96.61 o 10 0 0 15.12 62.82 116.42 o 11 0 0 798.85 765.67 176.33 o 12 0 0 8.45 -90.71 116.67 o 13 0 0 2383.71 2415.48 183.13 o 1 1 0 30622.87 35691.62 759.79 o 2 1 0 126.40 61.91 69.09 o 3 1 0 3751.00 4171.68 77.26 o 4 1 0 3402.13 2969.96 74.17 o 5 1 0 4721.23 4207.10 79.40 o 6 1 0 2596.61 1907.15 69.92 o 7 1 0 1681.75 1669.97 70.62 o 8 1 0 5952.14 5413.91 79.11 o 9 1 0 1267.35 1256.52 71.91 o 10 1 0 1.94 12.90 67.63 o 11 1 0 96.86 129.43 73.34 o 12 1 0 895.56 1004.89 89.45 o 13 1 0 7.86 45.92 88.90 o 0 2 0 107.09 3707.28 104.24 o 1 2 0 34.16 102.66 61.07 o 2 2 0 148.15 780.44 63.60 o 3 2 0 324.87 572.94 57.14 o 4 2 0 788.08 907.38 53.93 o 5 2 0 1272.86 1673.79 60.35 o 6 2 0 14.87 179.99 62.52 o 7 2 0 1741.42 1670.63 68.75 o 8 2 0 173.92 183.02 81.02 o 9 2 0 94.54 173.27 67.09 o 10 2 0 57.69 22.21 71.30 o 11 2 0 7.76 42.27 77.39 o 12 2 0 121.56 56.26 80.09 o 13 2 0 148.83 122.92 85.15 o 1 3 0 1.52 180.70 56.85 o 2 3 0 5505.86 4412.15 66.76 o 3 3 0 2190.54 2272.54 75.67 o 4 3 0 430.62 564.14 51.48 o 5 3 0 858.66 811.94 52.02 o 6 3 0 180.33 192.45 57.73 o 7 3 0 845.84 887.98 65.39 o 8 3 0 1892.47 1647.50 68.93 o 9 3 0 661.62 603.05 68.40 o 10 3 0 0.66 -38.70 72.70 o 11 3 0 17.33 26.50 73.40 o 12 3 0 157.02 94.90 80.58 o 13 3 0 7.37 105.83 85.16 o 0 4 0 74405.20 80144.52 1419.04 o 1 4 0 16403.25 16814.80 243.72 o 2 4 0 55.19 70.08 49.62 o 3 4 0 1284.21 1136.44 52.79 o 4 4 0 2358.42 2390.03 60.62 o 5 4 0 970.38 971.57 55.98 o 6 4 0 7505.98 7247.02 69.16 o 7 4 0 4537.36 4353.70 67.93 o 8 4 0 786.40 796.74 65.56 o 9 4 0 769.31 740.08 66.65 o 10 4 0 528.42 566.58 70.34 o 11 4 0 104.13 93.38 73.81 o 12 4 0 100.79 169.19 79.09 o 13 4 0 997.47 852.47 112.54 o 1 5 0 17217.98 18603.97 285.77 o 2 5 0 16343.81 13935.99 169.55 o 3 5 0 706.16 593.30 44.98 o 4 5 0 8289.58 7998.10 121.01 o 5 5 0 7386.50 7580.33 177.71 o 6 5 0 1228.40 1252.47 50.75 o 7 5 0 587.81 610.20 59.29 o 8 5 0 7702.98 7674.85 84.46 o 9 5 0 2508.33 2526.08 101.15 o 10 5 0 41.23 32.30 80.34 o 11 5 0 822.99 810.45 91.83 o 12 5 0 1237.03 1231.42 167.36 o 13 5 0 95.27 52.30 91.71 o 0 6 0 13824.43 18830.94 489.99 o 1 6 0 4172.97 4935.93 76.09 o 2 6 0 1879.76 2528.23 48.53 o 3 6 0 52.89 142.41 45.38 o 4 6 0 178.07 185.99 47.61 o 5 6 0 128.63 191.18 44.03 o 6 6 0 4762.96 4909.99 116.66 o 7 6 0 4617.10 4681.50 101.72 o 8 6 0 427.83 445.33 57.30 o 9 6 0 329.62 366.47 62.61 o 10 6 0 10.11 -10.13 68.58 o 11 6 0 408.35 358.38 74.79 o 12 6 0 61.76 -29.95 86.35 o 13 6 0 726.62 643.60 104.26 o 1 7 0 1322.54 1792.56 46.39 o 2 7 0 530.30 578.91 43.37 o 3 7 0 6.86 91.31 42.67 o 4 7 0 7.80 200.89 44.49 o 5 7 0 55.30 76.93 46.22 o 6 7 0 155.08 245.12 49.00 o 7 7 0 159.21 240.73 48.52 o 8 7 0 12.86 62.60 56.12 o 9 7 0 68.50 107.00 61.15 o 10 7 0 25.87 29.35 66.78 o 11 7 0 24.47 74.60 73.78 o 12 7 0 7.42 6.04 84.16 o 0 8 0 1155.27 1755.29 65.26 o 1 8 0 489.24 560.73 43.28 o 2 8 0 1014.72 1157.44 43.34 o 3 8 0 1781.06 1760.15 46.38 o 4 8 0 1563.90 1561.99 59.26 o 5 8 0 172.76 166.78 43.13 o 6 8 0 383.04 370.25 47.04 o 7 8 0 454.76 439.09 50.14 o 8 8 0 68.78 127.04 52.37 o 9 8 0 62.42 146.59 61.65 o 10 8 0 99.80 138.74 65.56 o 11 8 0 190.11 196.80 74.80 o 12 8 0 21.62 -12.75 82.08 o 1 9 0 12996.53 12516.67 209.81 o 2 9 0 4313.54 4018.69 59.70 o 3 9 0 422.59 477.06 42.99 o 4 9 0 987.30 1060.09 67.66 o 5 9 0 5470.53 5537.96 103.05 o 6 9 0 2089.78 2125.32 73.32 o 7 9 0 576.53 619.38 49.00 o 8 9 0 1496.30 1630.33 53.63 o 9 9 0 194.99 219.89 58.02 o 10 9 0 4.48 78.39 66.47 o 11 9 0 357.31 347.02 77.51 o 12 9 0 657.43 693.73 88.66 o 0 10 0 15162.04 15257.84 270.84 o 1 10 0 3295.09 3439.95 118.28 o 2 10 0 1022.70 1101.71 44.28 o 3 10 0 1413.19 1524.73 45.28 o 4 10 0 682.03 719.16 50.38 o 5 10 0 197.13 194.48 44.45 o 6 10 0 3661.51 3825.45 66.52 o 7 10 0 5502.34 5690.25 130.56 o 8 10 0 1.37 -15.13 51.95 o 9 10 0 309.46 302.54 57.98 o 10 10 0 377.20 306.00 71.94 o 11 10 0 221.95 261.10 73.48 o 1 11 0 955.97 1104.78 44.82 o 2 11 0 1409.89 1679.69 56.45 o 3 11 0 120.83 259.14 43.31 o 4 11 0 35.49 23.42 48.66 o 5 11 0 91.97 91.02 44.86 o 6 11 0 127.13 125.81 49.10 o 7 11 0 1153.28 1066.98 49.96 o 8 11 0 785.03 699.29 54.37 o 9 11 0 198.25 190.03 59.45 o 10 11 0 18.22 84.63 70.85 o 11 11 0 18.24 -7.33 75.69 o 0 12 0 811.56 1070.93 87.69 o 1 12 0 191.59 229.81 44.29 o 2 12 0 984.75 1003.58 52.45 o 3 12 0 1918.90 1649.31 46.74 o 4 12 0 762.12 824.66 48.24 o 5 12 0 168.52 218.43 46.88 o 6 12 0 162.09 145.93 48.81 o 7 12 0 5.01 -18.46 48.82 o 8 12 0 1.76 42.76 52.45 o 9 12 0 10.69 50.85 57.57 o 10 12 0 45.99 54.80 71.94 o 1 13 0 562.47 703.55 45.31 o 2 13 0 1000.31 972.78 45.62 o 3 13 0 78.63 8.69 45.17 o 4 13 0 35.59 -4.94 47.03 o 5 13 0 581.14 627.73 48.65 o 6 13 0 689.06 715.64 51.08 o 7 13 0 28.04 43.85 53.18 o 8 13 0 422.88 421.53 53.63 o 9 13 0 281.22 254.57 58.87 o 10 13 0 0.65 -11.87 77.73 o 0 14 0 4133.19 4435.28 123.78 o 1 14 0 1448.27 1431.87 71.10 o 2 14 0 425.84 460.14 46.48 o 3 14 0 1020.74 1158.69 49.10 o 4 14 0 234.44 245.54 45.24 o 5 14 0 99.36 78.30 48.42 o 6 14 0 1973.99 1912.69 53.06 o 7 14 0 1450.17 1431.21 55.86 o 8 14 0 0.25 5.68 57.90 o 9 14 0 185.78 196.78 60.16 o 1 15 0 1497.11 1405.23 49.16 o 2 15 0 2121.43 2041.71 66.27 o 3 15 0 2.32 38.53 51.03 o 4 15 0 243.15 247.15 49.86 o 5 15 0 660.17 687.01 51.57 o 6 15 0 388.18 402.76 53.14 o 7 15 0 262.76 208.64 56.80 o 8 15 0 389.65 330.48 61.49 o 0 16 0 1096.03 1134.83 72.34 o 1 16 0 388.29 343.59 49.82 o 2 16 0 0.03 57.98 49.66 o 3 16 0 18.72 5.19 50.71 o 4 16 0 12.95 52.86 52.18 o 5 16 0 8.56 -11.17 53.78 o 6 16 0 259.03 245.28 58.17 o 7 16 0 176.95 155.26 58.36 o 1 17 0 66.87 55.18 51.80 o 2 17 0 130.16 224.99 52.69 o 3 17 0 4.45 31.17 53.40 o 4 17 0 66.68 102.35 58.44 o 5 17 0 105.42 117.11 58.23 o 6 17 0 33.63 93.63 59.10 o 0 18 0 395.01 412.66 78.51 o 1 18 0 54.32 -25.53 55.37 o 2 18 0 160.80 174.85 52.62 o 3 18 0 473.59 453.63 57.41 o 4 18 0 241.27 301.15 62.60 o 1 19 0 218.63 242.42 92.79 o -14 1 1 14.88 59.04 89.67 o -13 1 1 229.73 204.42 83.34 o -12 1 1 53.62 108.58 74.52 o -11 1 1 10.78 -25.69 70.74 o -10 1 1 327.93 338.33 68.22 o -9 1 1 3676.63 3426.49 106.99 o -8 1 1 4363.42 4146.39 146.01 o -7 1 1 1804.64 2169.39 74.47 o -6 1 1 7400.87 7211.17 139.19 o -5 1 1 1382.41 1189.89 62.57 o -4 1 1 55.38 94.97 64.67 o -3 1 1 202.02 427.30 69.25 o -2 1 1 5970.40 9220.59 169.28 o -1 1 1 5172.39 4393.85 87.55 o 0 1 1 4226.00 12436.41 708.16 o 1 1 1 14257.08 14707.19 205.55 o 2 1 1 15771.11 13066.15 103.36 o 3 1 1 1662.60 1406.97 71.18 o 4 1 1 4593.20 4291.86 71.79 o 5 1 1 5515.20 5638.02 119.04 o 6 1 1 28.34 224.09 64.76 o 7 1 1 3414.38 3154.87 149.55 o 8 1 1 1047.58 1025.44 74.79 o 9 1 1 265.10 255.37 68.89 o 10 1 1 71.15 64.56 69.35 o 11 1 1 393.49 376.54 74.85 o 12 1 1 205.07 191.12 85.62 o 13 1 1 46.46 129.07 88.33 o -14 2 1 1246.98 1160.45 89.38 o -13 2 1 909.74 857.09 82.26 o -12 2 1 17.40 -59.90 76.70 o -11 2 1 362.87 316.23 74.02 o -10 2 1 99.60 151.81 74.10 o -9 2 1 556.32 628.42 72.18 o -8 2 1 3758.04 3739.75 96.12 o -7 2 1 16212.78 15775.04 253.17 o -6 2 1 1878.34 1529.97 60.86 o -5 2 1 3831.69 3826.68 63.22 o -4 2 1 462.46 1036.31 62.36 o -3 2 1 16694.87 21553.62 226.35 o -2 2 1 508.91 393.47 67.65 o -1 2 1 56036.10 64121.04 1134.59 o 0 2 1 37860.31 43570.79 593.67 o 1 2 1 572.40 1006.42 69.63 o 2 2 1 17580.50 14437.07 237.65 o 3 2 1 3888.70 3382.29 63.26 o 4 2 1 60.84 44.91 56.07 o 5 2 1 1572.17 1843.39 61.92 o 6 2 1 15456.82 14368.91 178.15 o 7 2 1 837.00 713.22 68.89 o 8 2 1 567.18 738.25 69.60 o 9 2 1 287.62 415.40 72.76 o 10 2 1 498.07 469.33 73.89 o 11 2 1 4.32 42.80 75.19 o 12 2 1 1464.94 1528.93 84.03 o 13 2 1 1001.17 953.12 90.12 o -14 3 1 37.12 90.99 105.80 o -13 3 1 550.16 695.06 81.68 o -12 3 1 380.74 445.58 78.77 o -11 3 1 167.73 89.25 73.26 o -10 3 1 62.82 54.07 71.96 o -9 3 1 5465.29 5268.46 89.38 o -8 3 1 9558.05 9326.41 127.25 o -7 3 1 1380.14 1466.61 61.96 o -6 3 1 11404.66 10906.87 107.26 o -5 3 1 327.56 306.89 49.03 o -4 3 1 2541.94 2394.10 60.87 o -3 3 1 8.20 28.48 53.97 o -2 3 1 57348.42 57089.90 590.30 o -1 3 1 37.12 180.92 58.24 o 0 3 1 19338.28 16150.76 196.49 o 1 3 1 4231.87 5570.98 142.15 o 2 3 1 634.94 588.18 52.08 o 3 3 1 2202.98 2952.48 57.08 o 4 3 1 12669.91 12252.62 181.93 o 5 3 1 18530.30 17354.90 153.04 o 6 3 1 13.31 78.20 55.69 o 7 3 1 2944.90 3029.06 70.52 o 8 3 1 770.69 641.15 69.95 o 9 3 1 323.19 334.20 69.42 o 10 3 1 166.49 196.44 74.48 o 11 3 1 1348.40 1392.13 86.23 o 12 3 1 192.06 225.40 88.86 o 13 3 1 163.81 33.95 88.72 o -13 4 1 154.38 128.21 98.24 o -12 4 1 16.37 55.12 83.78 o -11 4 1 202.17 312.16 72.51 o -10 4 1 105.32 158.52 66.95 o -9 4 1 456.73 580.19 66.54 o -8 4 1 1071.54 983.34 60.39 o -7 4 1 7914.58 8404.24 110.03 o -6 4 1 14.48 60.90 58.50 o -5 4 1 925.96 1041.64 50.63 o -4 4 1 792.88 740.06 47.12 o -3 4 1 1821.46 1666.77 59.05 o -2 4 1 1745.40 1434.56 52.54 o -1 4 1 5036.48 9324.60 186.17 o 0 4 1 13120.18 14755.90 233.70 o 1 4 1 6434.91 5630.49 157.18 o 2 4 1 1033.26 687.20 48.49 o 3 4 1 85.70 25.68 43.83 o 4 4 1 3723.80 3577.18 77.32 o 5 4 1 3273.28 3087.98 55.79 o 6 4 1 9178.31 9039.05 69.49 o 7 4 1 962.27 967.84 65.24 o 8 4 1 248.36 240.58 65.73 o 9 4 1 96.59 56.44 67.80 o 10 4 1 201.64 195.36 72.72 o 11 4 1 17.16 97.65 80.96 o 12 4 1 571.28 611.72 142.78 o -13 5 1 5.98 83.54 83.24 o -12 5 1 8.46 57.84 77.88 o -11 5 1 169.80 137.20 81.51 o -10 5 1 5.64 -38.49 85.68 o -9 5 1 340.61 268.55 76.12 o -8 5 1 91.83 129.41 55.59 o -7 5 1 26.50 61.07 52.75 o -6 5 1 204.02 156.31 46.15 o -5 5 1 364.56 326.61 46.33 o -4 5 1 269.61 325.76 46.70 o -3 5 1 2.97 64.11 44.52 o -2 5 1 1769.77 2141.79 64.35 o -1 5 1 2453.46 2271.60 52.76 o 0 5 1 6.64 421.00 49.42 o 1 5 1 17.93 120.72 46.19 o 2 5 1 2283.26 2333.15 52.60 o 3 5 1 880.24 893.15 46.96 o 4 5 1 1261.67 1354.29 46.20 o 5 5 1 573.15 565.32 50.06 o 6 5 1 59.44 161.82 54.04 o 7 5 1 44.13 51.05 62.44 o 8 5 1 401.56 432.17 76.67 o 9 5 1 99.01 106.00 66.37 o 10 5 1 94.57 148.22 88.83 o 11 5 1 0.11 -62.56 94.08 o 12 5 1 0.71 17.10 100.73 o -13 6 1 281.35 218.95 85.07 o -12 6 1 9.38 -11.52 82.83 o -11 6 1 398.97 379.10 72.42 o -10 6 1 752.50 673.27 64.51 o -9 6 1 137.94 179.81 57.57 o -8 6 1 3580.62 3534.67 67.25 o -7 6 1 5410.18 5429.37 58.71 o -6 6 1 145.84 132.13 45.24 o -5 6 1 2858.26 3205.11 56.88 o -4 6 1 1686.80 2241.87 49.83 o -3 6 1 3947.17 2920.91 47.20 o -2 6 1 177.00 507.02 45.71 o -1 6 1 22173.66 20869.65 276.07 o 0 6 1 8111.05 8034.30 104.07 o 1 6 1 578.64 734.99 45.66 o 2 6 1 2.06 103.42 43.50 o 3 6 1 4144.58 4524.55 98.45 o 4 6 1 5387.19 5176.02 96.71 o 5 6 1 1285.03 1218.67 48.52 o 6 6 1 5042.91 4706.41 97.78 o 7 6 1 366.89 317.29 54.20 o 8 6 1 229.61 174.78 60.63 o 9 6 1 427.17 414.90 66.37 o 10 6 1 481.03 554.38 91.53 o 11 6 1 3.34 -5.58 79.34 o 12 6 1 568.96 652.44 86.12 o -13 7 1 572.18 608.87 88.18 o -12 7 1 624.17 542.64 81.03 o -11 7 1 5.89 2.94 70.27 o -10 7 1 134.15 158.23 63.96 o -9 7 1 1486.12 1597.62 62.14 o -8 7 1 5560.26 5481.79 132.28 o -7 7 1 230.46 241.28 47.13 o -6 7 1 3576.43 3819.03 60.50 o -5 7 1 99.37 75.39 42.23 o -4 7 1 189.77 278.05 46.06 o -3 7 1 1987.03 1831.62 44.72 o -2 7 1 36216.85 37162.30 591.76 o -1 7 1 3148.58 3879.40 62.38 o 0 7 1 14217.49 13001.78 189.40 o 1 7 1 16825.44 16790.58 311.98 o 2 7 1 336.17 429.82 41.38 o 3 7 1 1903.23 1989.68 47.69 o 4 7 1 6305.01 6364.44 107.56 o 5 7 1 7387.25 7193.40 127.27 o 6 7 1 2.37 36.90 47.54 o 7 7 1 3591.17 3825.91 79.92 o 8 7 1 381.73 373.62 54.55 o 9 7 1 17.08 -52.54 63.56 o 10 7 1 9.60 39.11 70.34 o 11 7 1 959.80 1051.95 93.44 o 12 7 1 388.74 326.56 91.43 o -13 8 1 440.20 321.83 173.22 o -12 8 1 2.61 25.96 77.72 o -11 8 1 171.99 213.99 70.28 o -10 8 1 294.62 324.81 61.40 o -9 8 1 45.14 -6.68 55.72 o -8 8 1 1246.08 1361.02 50.28 o -7 8 1 2987.71 3158.45 64.84 o -6 8 1 450.15 612.30 47.94 o -5 8 1 712.77 711.04 44.73 o -4 8 1 1558.82 1711.83 47.14 o -3 8 1 673.84 1043.89 43.08 o -2 8 1 481.23 396.29 42.40 o -1 8 1 11266.84 12418.31 164.08 o 0 8 1 9681.11 9772.42 166.70 o 1 8 1 1155.68 1092.27 43.48 o 2 8 1 701.13 725.80 43.02 o 3 8 1 582.02 629.61 48.38 o 4 8 1 63.37 149.97 44.15 o 5 8 1 2830.35 2918.42 56.93 o 6 8 1 5031.05 5212.21 135.93 o 7 8 1 1094.99 1250.55 51.91 o 8 8 1 1.73 28.49 54.19 o 9 8 1 30.62 115.02 64.04 o 10 8 1 109.73 24.19 69.91 o 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