#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200708.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_2200708_Fobs loop_ _publ_author_name 'Blake, Alexander J.' 'Hyde, Timothy I.' 'Schr\"oder, Martin' _publ_section_title ; trans-Dichloro(meso-2,3,7,11,12-pentamethyl-3,7,11,17-tetraazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-\k^4^N^3,7,11,17^)rhodium(III) hexafluorophosphate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m459 _journal_page_last m461 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 74.220 _cell_angle_beta 86.260 _cell_angle_gamma 84.670 _cell_length_a 7.9490 _cell_length_b 11.0670 _cell_length_c 14.1160 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.9298 _[local]_cod_data_source_file ob60681sup2.hkl _[local]_cod_data_source_block 1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' RHMACRO E#148 for TIH/MS Rh(1)Cl2 PF6' _shelx_refln_list_code 4 _shelx_f_calc_maximum 187.72 _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 5032.21 8814.71 59.40 o 2 0 0 643.35 1325.52 37.15 o 3 0 0 151.58 332.87 27.18 o 4 0 0 5492.76 9170.79 117.26 o 5 0 0 3880.96 6542.68 112.25 o 6 0 0 3546.09 5474.37 119.29 o 7 0 0 12.68 54.88 58.05 o 8 0 0 91.57 170.33 33.83 o -8 1 0 189.38 109.61 27.13 o -7 1 0 377.86 338.85 26.67 o -6 1 0 97.36 25.10 39.26 o -5 1 0 200.37 200.02 18.76 o -4 1 0 1685.74 1633.61 44.54 o -3 1 0 2004.39 1940.45 40.45 o -2 1 0 1484.00 1885.11 41.65 o -1 1 0 14543.67 15947.72 278.34 o 1 1 0 6609.94 10522.75 64.90 o 2 1 0 1.74 194.85 46.15 o 3 1 0 1642.87 2498.92 59.17 o 4 1 0 1.82 0.01 33275.98 o 5 1 0 1103.25 1503.51 46.69 o 6 1 0 483.21 679.17 34.57 o 7 1 0 871.93 1232.84 44.43 o 8 1 0 69.64 96.36 34.06 o -8 2 0 14.50 25.00 26.33 o -7 2 0 0.10 0.01 168634.44 o -6 2 0 1080.82 937.09 29.36 o -5 2 0 3581.93 3305.00 65.70 o -4 2 0 4636.58 4475.24 65.53 o -3 2 0 555.73 528.99 15.02 o -2 2 0 0.39 0.01 48919.54 o 0 2 0 15058.65 12605.50 64.16 o 1 2 0 503.19 551.28 18.21 o 2 2 0 721.07 1287.90 37.35 o 3 2 0 696.81 904.27 27.00 o 4 2 0 771.04 1070.20 31.38 o 5 2 0 818.95 1279.86 35.04 o 6 2 0 5556.63 7287.42 125.43 o 7 2 0 910.95 1221.40 42.79 o 8 2 0 57.26 52.04 32.54 o -8 3 0 1158.98 954.66 34.68 o -7 3 0 734.27 616.85 27.88 o -6 3 0 94.44 82.10 20.16 o -5 3 0 41.32 71.90 15.92 o -4 3 0 834.37 785.13 24.02 o -3 3 0 4027.66 3817.39 56.74 o -2 3 0 5888.09 5652.46 59.84 o -1 3 0 197.63 273.26 17.88 o 0 3 0 749.05 700.07 20.52 o 1 3 0 1563.03 1632.78 42.88 o 2 3 0 6252.30 8121.87 86.44 o 3 3 0 15.14 0.01 74472.69 o 4 3 0 3.73 0.01 89592.01 o 5 3 0 724.66 910.42 31.40 o 6 3 0 669.65 771.46 34.58 o 7 3 0 448.37 532.28 35.31 o 8 3 0 203.93 279.36 32.40 o -7 4 0 3.69 0.01 159009.84 o -6 4 0 126.23 80.27 19.93 o -5 4 0 155.06 125.76 18.77 o -4 4 0 2072.80 2379.00 55.74 o -3 4 0 2883.90 2597.82 55.13 o -2 4 0 181.64 195.71 16.27 o -1 4 0 22.95 0.01 37380.74 o 0 4 0 1429.92 1368.21 36.23 o 1 4 0 9359.05 9149.30 87.84 o 2 4 0 4869.40 5541.01 77.48 o 3 4 0 860.00 1134.56 35.75 o 4 4 0 48.68 60.62 19.86 o 5 4 0 1297.84 1829.70 52.38 o 6 4 0 4166.12 4948.58 106.24 o 7 4 0 1949.29 2464.36 79.02 o 8 4 0 199.93 175.15 33.22 o -7 5 0 1655.84 1419.26 40.75 o -6 5 0 274.21 222.86 24.98 o -5 5 0 434.81 586.81 25.71 o -4 5 0 0.82 26.34 34.46 o -3 5 0 1389.64 1326.27 41.62 o -2 5 0 4504.57 4703.33 79.78 o -1 5 0 4112.64 3948.37 70.53 o 0 5 0 7.85 0.01 43867.43 o 1 5 0 66.08 71.38 17.59 o 2 5 0 2177.50 2395.95 62.93 o 3 5 0 2701.75 2800.29 73.44 o 4 5 0 2401.53 2971.29 75.65 o 5 5 0 672.71 709.83 30.45 o 6 5 0 32.00 97.16 25.95 o 7 5 0 146.10 123.25 31.49 o -6 6 0 111.31 142.29 28.97 o -5 6 0 67.49 19.97 55.23 o -4 6 0 1075.02 1416.18 37.63 o -3 6 0 90.77 69.16 23.93 o -2 6 0 189.12 231.47 24.53 o -1 6 0 1117.72 1001.25 29.06 o 0 6 0 2257.68 2155.56 60.64 o 1 6 0 667.90 571.10 23.90 o 2 6 0 3227.73 3551.11 79.05 o 3 6 0 946.63 967.95 30.48 o 4 6 0 108.02 100.00 26.94 o 5 6 0 397.09 502.11 30.64 o 6 6 0 303.65 301.26 30.46 o 7 6 0 229.55 312.71 32.48 o -6 7 0 422.65 600.24 38.50 o -5 7 0 508.36 650.76 36.96 o -4 7 0 67.09 48.57 27.31 o -3 7 0 890.80 1066.20 37.32 o -2 7 0 4439.66 4878.48 105.48 o -1 7 0 7787.69 7882.72 123.21 o 0 7 0 18.45 0.01 72936.96 o 1 7 0 80.45 104.54 23.58 o 2 7 0 582.35 566.72 29.64 o 3 7 0 2561.58 3118.81 76.36 o 4 7 0 2126.56 2366.07 66.51 o 5 7 0 717.22 832.13 36.50 o 6 7 0 67.62 105.58 31.66 o 7 7 0 85.18 68.15 31.00 o -5 8 0 412.42 495.28 39.51 o -4 8 0 342.11 489.84 37.04 o -3 8 0 15.32 2.22 835.47 o -2 8 0 641.40 651.28 36.98 o -1 8 0 387.66 463.12 33.82 o 0 8 0 940.21 990.94 34.69 o 1 8 0 43.57 0.01 102611.41 o 2 8 0 258.16 319.96 31.03 o 3 8 0 0.50 0.01 154643.94 o 4 8 0 6.86 38.36 57.13 o 5 8 0 874.86 819.81 44.41 o 6 8 0 429.62 481.75 38.97 o -4 9 0 0.28 54.13 66.21 o -3 9 0 7.50 10.80 177.02 o -2 9 0 81.95 38.49 36.59 o -1 9 0 1735.07 1884.23 54.92 o 0 9 0 986.61 745.61 37.89 o 1 9 0 386.72 347.93 33.12 o 2 9 0 259.64 229.61 32.16 o 3 9 0 64.23 101.84 38.31 o 4 9 0 1197.08 1138.69 53.03 o 5 9 0 1951.22 2087.88 65.28 o -3 10 0 68.14 156.76 41.90 o -2 10 0 90.45 60.93 40.46 o -1 10 0 20.87 0.01 134349.31 o 0 10 0 327.42 320.70 39.84 o 1 10 0 594.55 586.32 41.51 o 2 10 0 275.54 258.94 38.42 o 3 10 0 5.61 11.97 191.12 o 4 10 0 197.92 51.17 79.41 o -1 11 0 701.13 769.76 49.26 o 0 11 0 931.15 812.23 48.27 o 1 11 0 477.34 429.92 42.74 o 2 11 0 97.55 80.27 36.75 o 3 11 0 121.34 148.94 44.58 o -2 -11 1 721.00 892.65 53.66 o -1 -11 1 1026.06 1156.67 53.44 o 0 -11 1 348.28 421.92 41.92 o 1 -11 1 0.89 9.00 230.46 o -4 -10 1 635.61 678.64 43.59 o -3 -10 1 381.23 375.88 45.11 o -2 -10 1 20.74 36.99 65.41 o -1 -10 1 115.09 102.26 36.11 o 0 -10 1 1403.81 1497.97 50.55 o 1 -10 1 539.43 494.37 41.29 o 2 -10 1 102.58 34.54 62.25 o 3 -10 1 343.69 379.05 40.53 o -5 -9 1 258.02 189.76 36.55 o -4 -9 1 231.74 260.92 35.93 o -3 -9 1 201.88 278.34 37.11 o -2 -9 1 12.64 38.36 59.79 o -1 -9 1 924.45 945.85 38.29 o 0 -9 1 802.30 986.45 38.46 o 1 -9 1 11.52 8.52 172.82 o 2 -9 1 36.30 62.38 31.91 o 3 -9 1 165.99 190.89 35.81 o 4 -9 1 398.85 616.34 43.07 o -6 -8 1 60.18 126.90 28.74 o -5 -8 1 418.15 338.85 33.81 o -4 -8 1 2760.76 3131.36 85.65 o -3 -8 1 957.21 998.67 39.34 o -2 -8 1 71.28 0.01 158940.81 o -1 -8 1 437.85 509.46 32.24 o 0 -8 1 1766.71 1800.14 57.15 o 1 -8 1 915.62 659.64 34.07 o 2 -8 1 411.86 435.86 33.23 o 3 -8 1 61.16 67.31 32.65 o 4 -8 1 36.98 56.86 58.63 o 5 -8 1 52.08 56.71 34.12 o -6 -7 1 156.79 144.73 26.02 o -5 -7 1 1027.31 998.67 35.47 o -4 -7 1 1061.04 1069.53 36.71 o -3 -7 1 139.84 164.78 28.55 o -2 -7 1 61.27 30.81 49.73 o -1 -7 1 1191.24 1104.52 35.95 o 0 -7 1 2534.01 2204.16 60.36 o 1 -7 1 1445.57 1245.05 37.45 o 2 -7 1 0.30 26.87 46.86 o 3 -7 1 370.58 405.73 31.65 o 4 -7 1 152.08 215.01 30.22 o 5 -7 1 1403.34 1649.32 48.07 o 6 -7 1 431.37 402.03 33.96 o -7 -6 1 233.00 179.50 23.24 o -6 -6 1 11.08 0.01 108708.72 o -5 -6 1 52.71 38.74 40.01 o -4 -6 1 3555.17 3466.49 82.91 o -3 -6 1 2895.95 3132.50 82.24 o -2 -6 1 97.87 33.83 44.63 o -1 -6 1 28.89 0.01 59574.54 o 0 -6 1 495.69 503.03 22.89 o 1 -6 1 4874.26 4111.60 78.52 o 2 -6 1 6742.33 6995.97 107.54 o 3 -6 1 1390.69 1715.44 47.33 o 4 -6 1 157.96 129.68 26.73 o 5 -6 1 14.97 44.40 52.90 o 6 -6 1 1077.24 1364.44 44.48 o -7 -5 1 311.60 231.47 22.67 o -6 -5 1 334.77 323.63 21.29 o -5 -5 1 1330.64 1142.14 33.11 o -4 -5 1 800.15 893.87 26.24 o -3 -5 1 151.12 131.08 20.33 o -2 -5 1 3244.17 3623.22 74.93 o -1 -5 1 1037.58 1171.99 34.23 o 0 -5 1 1046.52 868.43 25.86 o 1 -5 1 1579.34 1409.28 40.60 o 2 -5 1 166.80 195.14 20.53 o 3 -5 1 72.10 80.27 21.39 o 4 -5 1 12.82 0.01 98357.48 o 5 -5 1 662.71 940.21 35.04 o 6 -5 1 524.42 749.51 39.11 o 7 -5 1 59.27 60.14 66.63 o -8 -4 1 960.16 832.13 28.26 o -7 -4 1 231.64 182.25 19.84 o -6 -4 1 20.10 30.47 31.32 o -5 -4 1 412.99 309.11 20.09 o -4 -4 1 3519.57 3151.95 63.02 o -3 -4 1 5360.68 5500.07 78.70 o 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1 2736.97 3823.69 39.12 o 1 0 1 183.62 250.47 18.73 o 2 0 1 1468.74 1936.85 56.58 o 3 0 1 1916.72 2485.68 64.10 o 4 0 1 5538.59 7289.16 104.54 o 5 0 1 1015.96 1339.68 41.08 o 6 0 1 214.11 307.32 32.91 o 7 0 1 122.38 78.81 35.69 o 8 0 1 373.26 458.30 38.88 o -8 1 1 67.65 51.31 24.12 o -7 1 1 6.33 33.59 37.50 o -6 1 1 884.65 785.70 26.89 o -5 1 1 9807.56 9488.13 105.36 o -4 1 1 2736.88 2912.63 56.17 o -3 1 1 226.98 257.63 15.72 o -2 1 1 1162.17 1354.66 34.55 o -1 1 1 11198.24 14926.02 69.81 o 0 1 1 11609.09 8883.82 44.24 o 1 1 1 33995.78 36792.67 403.20 o 2 1 1 846.71 1755.40 44.46 o 3 1 1 670.10 1023.98 29.39 o 4 1 1 538.74 832.72 27.09 o 5 1 1 9163.44 12500.33 139.18 o 6 1 1 890.62 1311.44 39.91 o 7 1 1 258.51 268.55 34.45 o 8 1 1 58.80 54.58 33.17 o -8 2 1 601.22 612.80 31.32 o -7 2 1 305.62 256.97 25.84 o -6 2 1 1133.45 1074.21 29.43 o -5 2 1 4.14 0.01 105619.32 o -4 2 1 762.03 879.28 24.81 o -3 2 1 1293.42 1231.41 37.24 o -2 2 1 486.15 607.26 17.60 o -1 2 1 454.36 544.11 17.61 o 0 2 1 628.45 669.10 21.12 o 1 2 1 567.06 520.57 16.76 o 2 2 1 3120.29 4118.14 58.93 o 3 2 1 30.63 24.39 30.44 o 4 2 1 1094.86 1387.91 38.01 o 5 2 1 1427.42 2229.14 62.63 o 6 2 1 131.87 229.92 29.09 o 7 2 1 403.09 438.00 34.17 o 8 2 1 340.62 429.07 34.24 o -8 3 1 127.23 138.66 24.99 o -7 3 1 20.81 0.01 162958.53 o -6 3 1 6.23 3.76 170.18 o -5 3 1 4420.77 4153.58 73.65 o -4 3 1 6874.09 6269.91 75.95 o -3 3 1 2176.49 2054.45 45.33 o -2 3 1 937.70 933.97 28.07 o -1 3 1 0.90 125.76 26.78 o 0 3 1 493.02 601.24 20.02 o 1 3 1 22349.87 21336.38 107.32 o 2 3 1 5878.19 7150.44 74.21 o 3 3 1 134.08 120.55 18.60 o 4 3 1 665.33 809.33 24.96 o 5 3 1 3258.95 4206.35 88.68 o 6 3 1 2507.41 3434.12 89.69 o 7 3 1 2324.02 2757.26 78.23 o 8 3 1 180.20 181.70 32.19 o -7 4 1 76.83 10.86 69.57 o -6 4 1 521.29 445.29 23.25 o -5 4 1 142.89 106.21 18.51 o -4 4 1 175.61 163.73 17.23 o -3 4 1 1409.95 1199.39 34.63 o -2 4 1 189.17 151.94 14.59 o -1 4 1 1167.98 1011.61 33.10 o 0 4 1 5853.70 5339.31 67.10 o 1 4 1 5.54 0.01 36692.02 o 2 4 1 3098.71 2969.07 55.60 o 3 4 1 796.37 1108.59 36.69 o 4 4 1 222.26 247.25 21.18 o 5 4 1 985.72 1320.33 38.56 o 6 4 1 59.28 85.84 26.66 o 7 4 1 245.96 284.85 31.34 o 8 4 1 196.43 189.76 32.05 o -7 5 1 2.15 14.88 49.19 o -6 5 1 26.46 0.01 150137.42 o -5 5 1 556.39 598.74 26.47 o -4 5 1 2413.02 2050.75 61.00 o -3 5 1 1421.38 1552.97 44.23 o -2 5 1 11.85 15.11 28.56 o -1 5 1 37.47 35.51 17.88 o 0 5 1 1141.15 1014.85 31.86 o 1 5 1 7016.65 6822.94 84.29 o 2 5 1 12558.44 13189.52 119.53 o 3 5 1 886.33 1123.59 34.89 o 4 5 1 96.91 105.37 22.42 o 5 5 1 1364.40 1463.42 46.06 o 6 5 1 1819.30 2030.47 65.29 o 7 5 1 2213.98 2311.79 63.78 o 8 5 1 110.19 147.94 29.79 o -6 6 1 1379.66 1474.37 44.67 o -5 6 1 208.24 159.58 25.78 o -4 6 1 40.39 73.12 22.34 o -3 6 1 1761.82 1818.37 52.21 o -2 6 1 6324.08 6093.42 97.18 o -1 6 1 2609.12 2329.49 64.02 o 0 6 1 1124.95 1052.91 30.46 o 1 6 1 1.83 0.01 53516.69 o 2 6 1 282.97 247.25 21.82 o 3 6 1 3642.11 3705.99 80.75 o 4 6 1 1663.70 1827.08 54.96 o 5 6 1 51.32 41.98 46.81 o 6 6 1 90.39 133.42 28.29 o 7 6 1 61.70 42.25 51.20 o -6 7 1 50.57 27.08 59.38 o -5 7 1 44.71 45.08 28.77 o -4 7 1 180.55 212.02 29.12 o -3 7 1 1882.65 2143.26 64.25 o -2 7 1 364.02 261.25 28.04 o -1 7 1 56.27 71.21 26.00 o 0 7 1 288.79 287.61 24.92 o 1 7 1 859.20 897.53 29.96 o 2 7 1 1125.20 1143.52 31.06 o 3 7 1 1467.77 1572.33 47.74 o 4 7 1 19.37 0.01 146359.25 o 5 7 1 394.62 459.61 32.38 o 6 7 1 160.39 195.42 30.81 o 7 7 1 729.97 777.14 39.82 o -5 8 1 76.12 152.19 33.74 o -4 8 1 172.01 102.88 31.26 o -3 8 1 5.97 51.90 53.81 o -2 8 1 1656.12 1747.71 52.90 o -1 8 1 657.30 614.82 35.42 o 0 8 1 1467.92 1551.36 44.21 o 1 8 1 19.87 24.90 26.48 o 2 8 1 128.81 177.59 29.10 o 3 8 1 707.93 681.30 35.16 o 4 8 1 2786.48 3491.77 90.44 o 5 8 1 326.34 310.18 35.58 o 6 8 1 164.54 201.75 33.05 o -4 9 1 66.16 126.44 36.26 o -3 9 1 251.19 278.68 36.79 o -2 9 1 139.68 182.80 37.25 o -1 9 1 60.10 0.01 129828.59 o 0 9 1 119.35 129.45 32.04 o 1 9 1 607.83 582.86 35.47 o 2 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