#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/19/2211900.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_2211900_Fobs loop_ _publ_author_name 'Cloete, Nicoline' 'Visser, Hendrik G.' 'Roodt, Andreas' _publ_section_title ; mer-Trichloro(2,2',2''-terpyridine)chromium(III) dimethyl sulfoxide solvate ; _journal_coeditor_code NG2161 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m45 _journal_page_last m47 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 95.501 _cell_angle_beta 91.029 _cell_angle_gamma 98.580 _cell_length_a 8.8180 _cell_length_b 10.6720 _cell_length_c 10.7490 _exptl_crystal_F_000 478.00 _reflns_d_resolution_high 0.7481 _[local]_cod_data_source_file ng2161Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 6INC1_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 216.89 _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' 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 1060.82 1014.12 38.33 o 2 0 0 7736.89 7802.57 66.70 o 3 0 0 115.65 103.04 2.80 o 4 0 0 108.04 116.82 5.27 o 5 0 0 7.01 5.91 1.55 o 6 0 0 286.04 293.49 7.19 o 7 0 0 0.19 -1.11 1.76 o 8 0 0 2267.87 2307.41 53.40 o 9 0 0 173.45 185.09 35.88 o 10 0 0 166.88 162.69 16.38 o 11 0 0 148.00 132.47 22.15 o -11 1 0 171.90 147.34 22.80 o -10 1 0 805.10 787.10 45.15 o -9 1 0 304.00 285.78 41.85 o -8 1 0 8.67 7.49 3.87 o -7 1 0 0.60 0.60 1.97 o -6 1 0 555.29 571.71 11.31 o -5 1 0 60.35 51.79 2.87 o -4 1 0 2037.26 2188.49 28.80 o -3 1 0 530.25 525.63 9.16 o -2 1 0 125.55 142.43 3.07 o -1 1 0 2527.51 2439.18 90.13 o 1 1 0 2423.00 2596.94 28.56 o 2 1 0 5251.46 5248.56 68.95 o 3 1 0 530.93 614.99 9.02 o 4 1 0 1759.30 1848.67 24.11 o 5 1 0 74.57 89.20 4.14 o 6 1 0 7.28 6.83 1.91 o 7 1 0 745.16 767.98 13.74 o 8 1 0 58.86 55.19 5.65 o 9 1 0 3055.35 2951.69 66.71 o 10 1 0 1158.50 1207.15 35.52 o 11 1 0 43.74 41.12 7.56 o -11 2 0 865.14 798.01 47.82 o -10 2 0 92.96 86.78 17.10 o -9 2 0 1552.36 1525.09 63.88 o -8 2 0 391.00 351.64 16.09 o -7 2 0 242.32 238.43 10.05 o -6 2 0 325.89 357.63 8.47 o -5 2 0 275.10 325.81 7.45 o -4 2 0 43.28 52.46 2.55 o -3 2 0 377.69 369.64 7.24 o -2 2 0 317.29 330.63 12.73 o -1 2 0 265.44 275.49 6.86 o 0 2 0 1500.19 1559.17 18.02 o 1 2 0 3806.52 3944.81 34.18 o 2 2 0 114.93 128.29 2.31 o 3 2 0 826.86 803.53 12.35 o 4 2 0 0.42 -0.90 0.97 o 5 2 0 161.60 153.43 4.32 o 6 2 0 12.86 16.31 2.04 o 7 2 0 286.55 290.59 8.09 o 8 2 0 385.15 382.09 14.33 o 9 2 0 1319.91 1291.96 30.22 o 10 2 0 480.30 480.40 24.88 o 11 2 0 741.87 723.85 51.96 o -11 3 0 31.62 5.70 8.92 o -10 3 0 2367.01 2325.52 89.11 o -9 3 0 71.78 51.99 13.13 o -8 3 0 88.85 89.26 14.67 o -7 3 0 103.04 110.64 9.70 o -6 3 0 50.88 40.29 3.62 o -5 3 0 413.75 464.35 13.41 o -4 3 0 252.90 346.44 8.94 o -3 3 0 1362.96 1458.91 32.35 o -2 3 0 6892.39 6967.19 140.20 o -1 3 0 130.96 110.55 4.19 o 0 3 0 4947.67 5086.40 60.42 o 1 3 0 821.32 812.61 10.64 o 2 3 0 61.33 81.19 2.10 o 3 3 0 78.04 98.49 3.12 o 4 3 0 847.45 948.35 13.74 o 5 3 0 50.34 38.99 2.41 o 6 3 0 140.14 142.99 4.32 o 7 3 0 944.48 916.13 15.71 o 8 3 0 11.78 15.97 3.22 o 9 3 0 355.88 351.62 13.45 o 10 3 0 331.78 354.08 14.22 o 11 3 0 2.72 0.65 5.14 o -11 4 0 315.32 263.71 28.25 o -10 4 0 21.51 18.44 10.85 o -9 4 0 1438.14 1349.80 59.62 o -8 4 0 1270.26 1240.57 53.47 o -7 4 0 2.26 2.48 5.85 o -6 4 0 757.09 819.61 19.71 o -5 4 0 130.80 159.98 12.84 o -4 4 0 263.65 309.31 12.33 o -3 4 0 1572.34 1433.72 33.60 o -2 4 0 85.49 60.45 5.55 o -1 4 0 8110.39 7819.33 119.25 o 0 4 0 6311.16 6089.51 114.31 o 1 4 0 1533.57 1534.48 18.92 o 2 4 0 2306.41 2342.79 24.77 o 3 4 0 1075.37 1240.46 14.40 o 4 4 0 2.47 4.24 1.56 o 5 4 0 36.77 44.09 2.79 o 6 4 0 133.72 136.49 4.43 o 7 4 0 335.54 347.61 8.64 o 8 4 0 924.44 947.12 24.63 o 9 4 0 173.38 171.70 9.68 o 10 4 0 361.71 363.35 14.43 o -11 5 0 304.34 292.40 30.53 o -10 5 0 358.91 378.63 30.53 o -9 5 0 1.27 4.16 6.99 o -8 5 0 24.03 9.17 6.74 o -7 5 0 308.42 309.10 22.40 o -6 5 0 71.29 74.19 9.04 o -5 5 0 192.08 192.74 15.21 o -4 5 0 216.81 241.07 11.67 o -3 5 0 38.28 32.55 5.13 o -2 5 0 4045.03 4037.75 66.46 o -1 5 0 4515.38 4649.70 109.40 o 0 5 0 5359.92 5400.15 103.77 o 1 5 0 6044.81 5867.28 117.58 o 2 5 0 650.98 782.37 13.80 o 3 5 0 790.72 822.11 17.02 o 4 5 0 14.96 24.02 2.64 o 5 5 0 73.97 83.22 5.08 o 6 5 0 286.85 281.48 8.27 o 7 5 0 943.98 893.04 19.01 o 8 5 0 550.24 572.82 14.79 o 9 5 0 2148.72 2165.91 44.63 o 10 5 0 111.14 122.11 9.81 o -11 6 0 22.46 21.10 8.05 o -10 6 0 439.69 514.82 36.08 o -9 6 0 119.24 142.04 20.02 o -8 6 0 1.88 3.87 6.00 o -7 6 0 1025.99 1032.22 46.44 o -6 6 0 7.12 4.86 6.00 o -5 6 0 2299.93 2238.20 73.50 o -4 6 0 247.94 220.64 16.70 o -3 6 0 1124.60 1060.04 29.31 o -2 6 0 579.46 619.58 20.04 o -1 6 0 3857.50 3899.99 103.41 o 0 6 0 266.83 199.94 8.07 o 1 6 0 618.44 646.94 15.33 o 2 6 0 1098.53 1108.64 31.98 o 3 6 0 2213.25 2323.58 49.71 o 4 6 0 480.95 463.68 15.24 o 5 6 0 18.14 14.99 3.72 o 6 6 0 23.59 26.33 4.74 o 7 6 0 362.11 331.87 16.98 o 8 6 0 865.30 816.04 22.57 o 9 6 0 3.94 6.08 4.04 o -11 7 0 362.53 348.85 33.40 o -10 7 0 564.39 567.91 49.36 o -9 7 0 223.85 212.51 23.94 o -8 7 0 364.49 358.02 27.16 o -6 7 0 143.45 132.17 15.61 o -5 7 0 352.86 330.72 16.23 o -4 7 0 74.81 96.92 9.52 o -3 7 0 148.23 128.59 9.97 o -2 7 0 1119.99 1055.24 29.98 o -1 7 0 10.99 2.68 3.17 o 0 7 0 1666.89 1647.35 32.24 o 1 7 0 86.84 103.03 6.18 o 2 7 0 147.87 142.83 6.12 o 3 7 0 241.94 238.84 10.95 o 4 7 0 0.67 -0.55 4.06 o 5 7 0 587.84 517.50 24.43 o 6 7 0 0.94 4.56 5.50 o 7 7 0 15.58 20.02 6.54 o 8 7 0 87.53 88.03 13.63 o 9 7 0 231.17 243.68 16.35 o -10 8 0 547.29 579.21 40.94 o -9 8 0 676.44 759.76 31.10 o -8 8 0 285.65 286.59 18.67 o -7 8 0 98.79 108.83 17.10 o -6 8 0 43.56 34.42 20.07 o -5 8 0 0.11 0.93 4.18 o -4 8 0 41.90 45.51 7.59 o -3 8 0 119.19 129.93 10.86 o -2 8 0 766.73 809.21 37.22 o -1 8 0 2669.16 2550.82 87.47 o 0 8 0 59.62 68.30 6.00 o 1 8 0 346.83 335.82 11.54 o 2 8 0 1038.91 1015.18 27.97 o 3 8 0 579.50 603.27 33.38 o 4 8 0 869.85 891.72 37.02 o 5 8 0 84.76 54.71 9.47 o 6 8 0 6.26 12.34 6.05 o 7 8 0 762.46 812.58 34.64 o 8 8 0 3.65 0.35 5.65 o -10 9 0 57.57 60.37 11.99 o -9 9 0 138.06 112.79 13.99 o -8 9 0 112.86 117.87 14.72 o -7 9 0 968.80 1020.68 51.49 o -6 9 0 6.96 3.64 5.21 o -5 9 0 289.10 299.49 17.04 o -4 9 0 471.23 480.96 30.78 o -3 9 0 1427.21 1413.54 40.35 o -2 9 0 320.06 378.85 17.70 o -1 9 0 233.13 222.18 10.83 o 0 9 0 4337.53 4250.74 72.81 o 1 9 0 1905.77 1891.86 49.73 o 2 9 0 295.42 309.35 14.27 o 3 9 0 15.53 2.28 5.95 o 4 9 0 10.96 7.53 6.19 o 5 9 0 0.53 2.38 5.65 o 6 9 0 24.45 40.94 9.47 o 7 9 0 12.61 9.27 7.58 o -9 10 0 85.40 105.25 18.81 o -8 10 0 117.32 103.83 19.72 o -7 10 0 266.41 254.34 26.22 o -6 10 0 289.12 284.88 18.53 o -5 10 0 737.81 755.34 45.57 o -4 10 0 1431.92 1360.44 41.48 o -3 10 0 357.07 340.29 18.44 o -2 10 0 556.51 582.81 34.05 o -1 10 0 328.54 363.47 17.68 o 0 10 0 481.98 457.75 19.74 o 1 10 0 243.47 224.31 13.57 o 2 10 0 987.34 995.80 44.50 o 3 10 0 24.89 13.38 7.93 o 4 10 0 328.59 357.17 24.43 o 5 10 0 37.96 31.52 10.01 o 6 10 0 272.61 260.73 20.77 o 7 10 0 41.02 31.82 10.36 o -8 11 0 33.40 52.93 16.26 o -7 11 0 8.42 8.62 9.37 o -6 11 0 201.71 189.94 16.59 o -5 11 0 6.86 5.54 5.57 o -4 11 0 96.70 131.41 13.47 o -3 11 0 435.43 383.13 47.18 o -2 11 0 310.29 278.92 17.50 o -1 11 0 266.08 309.66 20.34 o 0 11 0 692.33 641.66 24.86 o 1 11 0 231.86 251.66 22.50 o 2 11 0 417.71 394.99 26.91 o 3 11 0 36.87 44.31 11.75 o 4 11 0 657.71 614.09 34.79 o 5 11 0 8.51 21.91 9.07 o -7 12 0 11.45 -3.37 9.47 o -6 12 0 79.51 104.57 20.91 o -5 12 0 31.20 39.79 9.14 o -4 12 0 1.96 -2.29 5.14 o -3 12 0 18.78 12.44 6.30 o -2 12 0 502.76 456.19 22.48 o -1 12 0 600.78 581.77 25.08 o 0 12 0 450.58 432.50 30.28 o 1 12 0 86.17 81.62 15.17 o 2 12 0 1.90 0.35 6.00 o 3 12 0 34.34 18.63 9.71 o 4 12 0 187.70 183.02 21.06 o -6 13 0 99.89 94.21 20.62 o -5 13 0 298.25 327.46 22.42 o -4 13 0 315.05 324.71 36.50 o -3 13 0 289.41 297.00 20.40 o -2 13 0 4.21 9.07 8.77 o -1 13 0 545.49 602.74 38.85 o 0 13 0 483.54 461.40 32.96 o 1 13 0 56.83 49.31 13.13 o 2 13 0 55.68 68.84 14.57 o 3 13 0 205.44 171.18 21.71 o -3 14 0 188.04 222.17 27.51 o -2 14 0 423.84 484.49 36.33 o -1 14 0 281.81 285.02 28.89 o 0 14 0 5.71 -2.43 8.28 o 0 -14 1 517.12 587.48 39.55 o 1 -14 1 494.15 535.19 37.47 o 2 -14 1 22.35 22.15 11.25 o 3 -14 1 403.00 409.66 35.34 o -3 -13 1 13.75 5.35 9.07 o -2 -13 1 0.12 11.30 6.74 o -1 -13 1 88.85 120.38 18.73 o 0 -13 1 10.20 16.60 8.62 o 1 -13 1 8.07 -8.03 6.24 o 2 -13 1 600.38 548.28 37.07 o 3 -13 1 832.53 910.70 35.24 o 4 -13 1 690.87 655.79 29.94 o 5 -13 1 205.70 229.48 19.31 o 6 -13 1 11.54 -4.91 8.97 o -4 -12 1 279.91 326.40 25.67 o -3 -12 1 2.15 8.97 6.59 o -2 -12 1 2.86 8.62 6.19 o -1 -12 1 47.87 46.73 12.14 o 0 -12 1 3.65 0.69 5.06 o 1 -12 1 1.20 5.28 5.29 o 2 -12 1 459.71 440.89 21.98 o 3 -12 1 461.02 402.86 21.29 o 4 -12 1 979.60 978.91 36.01 o 5 -12 1 0.61 6.13 9.84 o 6 -12 1 84.52 77.13 13.95 o 7 -12 1 50.76 67.15 17.35 o -6 -11 1 93.09 83.71 14.07 o -5 -11 1 532.23 537.37 31.22 o -4 -11 1 3.38 1.44 6.69 o -3 -11 1 43.66 32.86 9.91 o -2 -11 1 59.65 68.29 12.59 o -1 -11 1 0.42 8.08 6.54 o 0 -11 1 217.87 233.18 21.86 o 1 -11 1 762.57 670.76 25.94 o 2 -11 1 13.80 12.65 10.33 o 3 -11 1 1.46 7.48 5.55 o 4 -11 1 397.40 405.46 21.11 o 5 -11 1 234.70 257.94 18.03 o 6 -11 1 176.02 161.11 15.54 o 7 -11 1 12.51 0.00 8.97 o 8 -11 1 187.67 153.29 24.18 o -7 -10 1 509.84 534.55 29.09 o -6 -10 1 1014.87 962.89 41.63 o -5 -10 1 516.04 534.75 29.44 o -4 -10 1 82.42 77.56 12.64 o -3 -10 1 399.91 362.48 23.79 o -2 -10 1 179.12 173.51 17.49 o -1 -10 1 479.41 509.59 19.97 o 0 -10 1 919.77 935.21 29.76 o 1 -10 1 2.54 9.07 4.44 o 2 -10 1 1533.38 1506.73 42.56 o 3 -10 1 902.18 913.90 31.43 o 4 -10 1 0.20 -2.24 3.97 o 5 -10 1 89.41 99.48 11.68 o 6 -10 1 34.05 28.18 7.73 o 7 -10 1 23.68 20.17 10.16 o 8 -10 1 305.87 341.91 31.77 o 9 -10 1 83.92 96.92 14.03 o -7 -9 1 633.04 656.96 30.83 o -6 -9 1 1251.63 1321.15 48.92 o -5 -9 1 255.62 207.70 16.85 o -4 -9 1 266.64 222.77 17.44 o -3 -9 1 12.79 15.71 6.69 o -2 -9 1 58.61 65.85 7.34 o -1 -9 1 7.88 7.09 4.12 o 0 -9 1 238.95 234.00 14.22 o 1 -9 1 636.64 676.16 23.76 o 2 -9 1 2992.51 2845.59 65.95 o 3 -9 1 415.50 346.65 17.03 o 4 -9 1 4261.12 4080.12 90.13 o 5 -9 1 43.79 53.93 8.88 o 6 -9 1 711.19 710.10 27.85 o 7 -9 1 20.79 27.11 10.90 o 8 -9 1 89.84 103.38 18.39 o 9 -9 1 187.34 194.36 17.33 o 10 -9 1 26.55 13.31 7.41 o -8 -8 1 113.78 113.29 22.38 o -7 -8 1 1.94 2.18 5.15 o -6 -8 1 60.23 85.24 10.46 o -5 -8 1 69.84 85.69 10.80 o -4 -8 1 1330.17 1330.62 47.63 o -3 -8 1 14.65 13.13 5.65 o -2 -8 1 0.86 1.36 3.20 o -1 -8 1 436.34 447.41 13.21 o 0 -8 1 0.65 1.29 2.65 o 1 -8 1 918.20 917.25 22.73 o 2 -8 1 0.54 0.02 2.32 o 3 -8 1 4851.54 4816.20 82.48 o 4 -8 1 81.36 77.10 7.40 o 5 -8 1 539.10 525.59 21.74 o 6 -8 1 6.63 1.73 6.54 o 8 -8 1 16.35 22.20 9.52 o 9 -8 1 126.36 135.15 20.96 o 10 -8 1 14.93 29.59 11.94 o -9 -7 1 160.28 143.77 11.30 o -8 -7 1 644.33 674.72 22.41 o -7 -7 1 1006.58 1062.15 28.89 o -6 -7 1 25.22 28.47 5.09 o -5 -7 1 490.27 456.54 21.61 o -4 -7 1 21.28 33.30 6.74 o -3 -7 1 10.58 5.54 2.49 o -2 -7 1 70.53 60.02 4.48 o -1 -7 1 112.75 134.39 6.62 o 0 -7 1 137.48 134.49 7.34 o 1 -7 1 134.93 127.85 11.09 o 2 -7 1 697.00 649.22 17.74 o 3 -7 1 96.17 101.13 10.06 o 4 -7 1 161.45 159.22 14.32 o 5 -7 1 2916.13 2836.71 85.27 o 6 -7 1 466.68 391.72 25.23 o 8 -7 1 319.52 323.62 25.92 o 9 -7 1 10.07 -0.40 6.74 o 10 -7 1 83.05 141.44 22.25 o -9 -6 1 116.63 109.33 8.89 o -8 -6 1 1874.26 1853.40 33.28 o -7 -6 1 26.75 25.53 5.75 o -6 -6 1 2899.38 2992.05 62.13 o -5 -6 1 33.43 33.81 4.74 o -4 -6 1 618.36 601.67 19.02 o -3 -6 1 465.97 501.70 13.77 o -2 -6 1 345.79 321.62 8.88 o -1 -6 1 154.50 137.26 5.36 o 0 -6 1 1031.40 1026.41 25.35 o 1 -6 1 231.29 171.99 7.73 o 2 -6 1 1740.29 1474.38 36.21 o 3 -6 1 49.36 33.65 5.67 o 4 -6 1 1062.89 1030.05 38.61 o 5 -6 1 470.16 460.45 18.25 o 6 -6 1 218.74 215.29 12.71 o 7 -6 1 345.51 343.00 24.73 o 8 -6 1 199.01 182.43 20.62 o 9 -6 1 253.52 247.10 25.18 o 10 -6 1 6.80 -9.27 6.74 o 11 -6 1 38.66 45.84 14.77 o -10 -5 1 210.61 228.73 17.59 o -9 -5 1 68.64 71.31 6.08 o -8 -5 1 683.27 676.77 15.97 o -7 -5 1 953.82 1006.38 21.57 o -6 -5 1 42.65 42.91 3.36 o -5 -5 1 1134.91 1228.11 20.76 o -4 -5 1 1434.18 1430.44 25.97 o -3 -5 1 1108.18 1149.48 18.14 o -2 -5 1 71.97 63.56 3.52 o -1 -5 1 67.41 73.49 4.08 o 0 -5 1 1278.23 1280.37 29.92 o 1 -5 1 11277.18 11196.06 211.27 o 2 -5 1 1933.60 1950.42 53.40 o 3 -5 1 8617.01 8626.51 288.21 o 4 -5 1 1271.69 1160.09 30.48 o 5 -5 1 1436.77 1331.99 38.41 o 6 -5 1 14.48 14.12 4.59 o 7 -5 1 520.46 498.07 20.33 o 8 -5 1 67.92 83.90 15.12 o 9 -5 1 265.00 230.70 23.99 o 10 -5 1 1.67 6.19 7.88 o 11 -5 1 357.50 357.62 34.10 o -10 -4 1 0.68 10.98 3.69 o -9 -4 1 848.31 822.44 18.91 o -8 -4 1 306.07 331.27 8.30 o -7 -4 1 265.72 262.27 6.85 o -6 -4 1 602.15 635.66 10.57 o -5 -4 1 619.10 621.97 10.21 o -4 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