#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/47/2214792.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_2214792_Fobs loop_ _publ_author_name 'Tsymbarenko, Dmitry M.' 'Korsakov, Igor E.' 'Kaul, Andrey R.' 'Kemnitz, Erhard' 'Troyanov, Sergey I.' _publ_section_title ; Bis(1,10-phenanthroline)(2,2,6,6-tetramethylheptane-3,5-dionato)potassium(I) benzene sesquisolvate ; _journal_coeditor_code LH2459 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2195 _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 98.550 _cell_angle_gamma 90.000 _cell_length_a 10.1100 _cell_length_b 22.4190 _cell_length_c 17.0990 _exptl_crystal_F_000 1484.00 _reflns_d_resolution_high 0.7285 _[local]_cod_data_source_file lh2459Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ktp2a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 288.17 _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 5 0 0 253.24 482.70 52.08 o 6 0 0 952.09 1010.69 56.37 o 7 0 0 1710.22 1859.40 77.82 o 8 0 0 861.58 795.69 54.57 o 9 0 0 5351.11 5255.70 73.96 o 10 0 0 3264.93 3305.52 90.43 o 11 0 0 326.24 397.50 59.46 o 12 0 0 0.85 11.41 91.20 o 13 0 0 236.49 74.73 70.53 o 2 1 0 4353.69 4461.30 105.19 o 3 1 0 1412.14 1455.30 71.98 o 4 1 0 42.17 21.45 52.08 o 5 1 0 2802.78 2581.99 84.25 o 6 1 0 103.43 164.22 48.99 o 7 1 0 19.95 0.00 39.71 o 8 1 0 94.35 109.41 40.95 o 9 1 0 4.58 7.42 43.93 o 10 1 0 908.26 953.68 48.57 o 11 1 0 621.03 666.83 62.25 o 12 1 0 55.54 94.58 99.70 o 13 1 0 89.92 137.63 59.72 o 2 2 0 17006.96 17470.19 163.19 o 3 2 0 2312.36 2308.97 68.18 o 4 2 0 3190.38 3318.39 73.27 o 5 2 0 1141.52 1266.71 57.31 o 6 2 0 971.39 778.18 53.19 o 7 2 0 383.59 407.19 51.91 o 8 2 0 61.55 37.00 51.91 o 9 2 0 656.69 683.68 43.46 o 10 2 0 1643.90 1636.20 44.35 o 11 2 0 284.13 367.70 89.49 o 12 2 0 219.10 228.73 64.99 o 13 2 0 150.03 172.08 73.31 o 1 3 0 24.71 29.41 30.05 o 2 3 0 8782.82 9399.09 103.41 o 3 3 0 3599.74 3765.58 64.83 o 4 3 0 4926.27 4992.15 133.59 o 5 3 0 867.69 826.40 72.84 o 6 3 0 452.69 482.44 52.42 o 7 3 0 163.68 198.71 70.70 o 8 3 0 331.67 302.87 52.34 o 9 3 0 259.44 236.14 36.94 o 10 3 0 142.77 178.24 40.16 o 11 3 0 40.90 0.00 41.74 o 12 3 0 7.46 142.61 46.02 o 13 3 0 183.35 105.03 59.62 o 0 4 0 605.43 577.58 55.73 o 1 4 0 1215.78 1137.59 38.03 o 2 4 0 817.94 910.31 61.52 o 3 4 0 342.38 288.71 41.05 o 4 4 0 2498.34 2460.67 52.50 o 5 4 0 91.44 19.48 50.02 o 6 4 0 1427.21 1403.13 58.77 o 7 4 0 2988.95 2542.18 65.29 o 8 4 0 76.18 154.09 72.93 o 9 4 0 1132.61 1234.80 59.29 o 10 4 0 797.51 907.88 58.80 o 11 4 0 198.96 208.82 60.71 o 12 4 0 330.68 218.94 111.32 o 13 4 0 35.10 88.91 51.18 o 1 5 0 5015.83 5158.79 55.75 o 2 5 0 28598.92 30187.97 229.60 o 3 5 0 10318.06 10962.88 196.28 o 4 5 0 6266.58 6529.92 98.97 o 5 5 0 4139.14 3975.23 50.02 o 6 5 0 387.72 388.83 52.08 o 7 5 0 108.53 203.85 70.70 o 8 5 0 5578.17 5561.56 90.52 o 9 5 0 582.08 542.15 55.94 o 10 5 0 18.39 149.48 45.13 o 11 5 0 5.05 19.76 51.69 o 12 5 0 72.21 151.61 54.62 o 13 5 0 222.47 260.13 73.04 o 0 6 0 1624.63 1370.00 62.62 o 1 6 0 107.70 122.97 34.02 o 2 6 0 4367.98 4452.73 53.20 o 3 6 0 4551.04 4648.09 61.01 o 4 6 0 2939.08 2951.63 42.56 o 5 6 0 406.61 428.73 61.43 o 6 6 0 280.25 189.81 41.21 o 7 6 0 2966.68 3103.72 65.81 o 8 6 0 48.34 77.30 50.88 o 9 6 0 1539.79 1539.38 59.63 o 10 6 0 1.38 164.99 79.96 o 11 6 0 12.01 0.00 42.82 o 12 6 0 0.37 4.02 47.23 o 13 6 0 13.16 0.00 122.09 o 1 7 0 2761.08 2450.94 41.02 o 2 7 0 1697.23 1470.51 33.44 o 3 7 0 319.16 327.14 43.94 o 4 7 0 1491.03 1747.97 83.79 o 5 7 0 789.96 835.83 34.01 o 6 7 0 20.97 0.00 50.05 o 7 7 0 47.69 33.98 72.50 o 8 7 0 672.55 754.50 54.31 o 9 7 0 5.19 0.00 52.94 o 10 7 0 435.82 414.66 57.66 o 11 7 0 755.96 600.67 86.83 o 12 7 0 7.75 73.31 55.38 o 13 7 0 280.21 237.03 60.96 o 0 8 0 5859.15 5405.44 69.89 o 1 8 0 194.78 241.12 32.67 o 2 8 0 1026.73 1127.75 33.32 o 3 8 0 498.60 408.79 33.25 o 4 8 0 4272.77 4415.18 74.13 o 5 8 0 2494.93 2403.47 75.63 o 6 8 0 131.22 116.61 35.35 o 7 8 0 300.54 313.93 29.76 o 8 8 0 384.92 367.64 53.28 o 9 8 0 1270.31 1302.58 57.83 o 10 8 0 0.35 0.00 57.66 o 11 8 0 1.68 138.22 87.77 o 12 8 0 75.14 85.26 42.18 o 13 8 0 169.09 287.30 48.49 o 1 9 0 4039.40 3868.99 42.81 o 2 9 0 19.21 21.42 28.90 o 3 9 0 129.89 201.74 25.72 o 4 9 0 7217.77 7313.71 121.80 o 5 9 0 252.04 246.84 32.60 o 6 9 0 62.23 41.68 35.56 o 7 9 0 107.02 145.52 37.72 o 8 9 0 6.73 68.22 120.55 o 9 9 0 41.32 104.08 38.40 o 10 9 0 777.11 802.07 44.04 o 11 9 0 45.24 103.05 44.03 o 12 9 0 26.48 155.62 58.13 o 13 9 0 1623.15 1579.27 62.29 o 0 10 0 2103.50 2085.44 52.17 o 1 10 0 1694.59 1757.76 34.80 o 2 10 0 2171.21 2267.12 49.35 o 3 10 0 3234.65 3404.52 43.43 o 4 10 0 2187.19 2111.52 36.22 o 5 10 0 320.04 301.16 36.03 o 6 10 0 216.60 224.66 32.26 o 7 10 0 10.24 56.88 36.83 o 8 10 0 36.27 37.82 44.86 o 9 10 0 102.01 62.31 40.88 o 10 10 0 43.44 75.06 49.38 o 11 10 0 46.63 17.36 68.77 o 12 10 0 315.42 245.02 58.52 o 1 11 0 1738.37 1784.65 35.02 o 2 11 0 502.34 645.39 29.21 o 3 11 0 320.87 263.41 25.99 o 4 11 0 5430.69 5415.14 190.67 o 5 11 0 184.49 190.44 37.16 o 6 11 0 292.61 286.42 32.44 o 7 11 0 3.88 11.94 32.17 o 8 11 0 242.66 283.85 87.15 o 9 11 0 17.80 58.85 47.69 o 10 11 0 5.04 79.98 141.78 o 11 11 0 3.83 18.55 85.58 o 12 11 0 63.83 226.26 57.20 o 0 12 0 1060.59 1111.05 48.32 o 1 12 0 130.62 143.77 35.65 o 2 12 0 438.46 393.75 35.60 o 3 12 0 1320.66 1258.61 48.56 o 4 12 0 1450.20 1390.95 38.44 o 5 12 0 104.46 145.47 31.51 o 6 12 0 354.30 309.05 36.97 o 7 12 0 18.91 27.93 39.77 o 8 12 0 42.24 92.15 30.32 o 9 12 0 37.68 0.00 46.80 o 10 12 0 444.45 547.89 49.55 o 11 12 0 48.37 142.96 54.05 o 12 12 0 16.49 23.33 59.11 o 1 13 0 94.94 143.90 28.62 o 2 13 0 2.21 5.45 26.42 o 3 13 0 301.55 343.51 40.97 o 4 13 0 0.18 0.00 51.34 o 5 13 0 1486.89 1450.41 39.90 o 6 13 0 1731.77 1704.97 39.87 o 7 13 0 28.99 0.00 41.95 o 8 13 0 479.65 472.20 32.78 o 9 13 0 15.76 21.66 47.49 o 10 13 0 118.09 109.28 80.78 o 11 13 0 4.53 123.50 55.25 o 12 13 0 1.08 0.00 60.34 o 0 14 0 5033.65 4914.03 103.81 o 1 14 0 167.95 189.62 38.21 o 2 14 0 73.64 140.90 28.37 o 3 14 0 18.99 19.07 37.03 o 4 14 0 858.08 902.71 70.63 o 5 14 0 1163.76 1116.22 86.35 o 6 14 0 51.68 12.36 37.04 o 7 14 0 16.45 18.25 43.72 o 8 14 0 6.59 76.07 32.35 o 9 14 0 136.37 127.16 37.90 o 10 14 0 563.25 640.79 53.30 o 11 14 0 152.36 122.04 49.33 o 12 14 0 3.16 54.40 52.79 o 1 15 0 171.37 187.64 28.78 o 2 15 0 37.12 101.24 31.92 o 3 15 0 374.72 426.04 30.12 o 4 15 0 943.31 834.21 47.50 o 5 15 0 57.57 6.27 45.86 o 6 15 0 46.26 189.85 43.70 o 7 15 0 16.89 47.98 33.93 o 8 15 0 74.93 93.94 78.75 o 9 15 0 7.35 0.00 36.60 o 10 15 0 530.76 538.26 46.53 o 11 15 0 39.43 84.95 72.11 o 0 16 0 741.42 803.65 43.43 o 1 16 0 2590.12 2756.34 58.30 o 2 16 0 829.63 824.94 30.23 o 3 16 0 1116.55 1099.75 64.97 o 4 16 0 47.28 40.40 37.08 o 5 16 0 285.54 301.73 30.81 o 6 16 0 104.97 154.48 33.78 o 7 16 0 773.58 729.27 36.48 o 8 16 0 6.76 46.79 47.01 o 9 16 0 263.86 379.88 38.66 o 10 16 0 193.24 149.37 46.62 o 11 16 0 120.67 281.15 91.97 o 1 17 0 145.78 128.50 29.76 o 2 17 0 641.89 635.41 31.00 o 3 17 0 7.20 31.45 27.11 o 4 17 0 728.88 765.20 29.38 o 5 17 0 618.53 587.39 39.11 o 6 17 0 223.21 193.05 31.42 o 7 17 0 0.59 28.22 34.14 o 8 17 0 90.71 41.04 33.92 o 9 17 0 69.60 28.47 35.70 o 10 17 0 0.20 0.00 41.77 o 11 17 0 62.70 141.64 61.77 o 0 18 0 3586.46 3719.76 146.20 o 1 18 0 672.71 703.44 34.00 o 2 18 0 996.18 944.82 34.46 o 3 18 0 1548.56 1403.55 33.46 o 4 18 0 407.93 447.16 55.78 o 5 18 0 0.07 0.00 45.39 o 6 18 0 273.54 215.80 40.55 o 7 18 0 30.65 73.85 45.85 o 8 18 0 29.87 33.12 34.34 o 9 18 0 18.97 37.40 54.72 o 10 18 0 5.53 40.68 40.60 o 11 18 0 101.82 206.86 53.87 o 1 19 0 94.94 80.15 30.28 o 2 19 0 0.86 0.00 28.18 o 3 19 0 382.12 447.68 31.69 o 4 19 0 63.19 104.60 34.15 o 5 19 0 237.77 272.16 34.57 o 6 19 0 255.94 249.79 35.72 o 7 19 0 45.99 94.19 66.03 o 8 19 0 18.68 18.71 50.42 o 9 19 0 132.48 160.36 52.38 o 10 19 0 18.93 52.85 50.40 o 0 20 0 30.26 9.71 51.95 o 1 20 0 412.05 400.84 34.49 o 2 20 0 375.21 361.83 32.27 o 3 20 0 32.97 111.72 33.80 o 4 20 0 1.27 36.74 29.08 o 5 20 0 28.49 32.01 50.15 o 6 20 0 564.77 516.39 42.44 o 7 20 0 92.88 122.50 42.79 o 8 20 0 2.30 0.00 36.61 o 9 20 0 2.51 118.68 43.31 o 10 20 0 7.14 4.10 42.76 o 1 21 0 24.67 71.68 30.53 o 2 21 0 8.02 60.22 43.13 o 3 21 0 287.00 271.59 32.43 o 4 21 0 344.03 314.05 34.87 o 5 21 0 4.28 0.00 36.52 o 6 21 0 19.75 113.51 37.50 o 7 21 0 3.82 31.33 58.33 o 8 21 0 22.14 92.87 62.19 o 9 21 0 68.19 33.89 45.32 o 0 22 0 435.65 416.90 46.59 o 1 22 0 112.70 99.59 35.13 o 2 22 0 15.48 0.00 31.64 o 3 22 0 1772.28 1697.24 50.84 o 4 22 0 162.68 292.49 67.10 o 5 22 0 448.18 406.42 47.40 o 6 22 0 62.06 0.00 59.31 o 7 22 0 34.05 129.47 39.90 o 8 22 0 22.46 56.46 59.46 o 9 22 0 67.59 147.85 50.52 o 1 23 0 9.26 44.26 37.44 o 2 23 0 456.78 467.13 34.22 o 3 23 0 5.12 53.16 45.94 o 4 23 0 19.37 35.44 31.40 o 5 23 0 216.99 213.36 39.15 o 6 23 0 30.33 46.36 39.27 o 7 23 0 3.21 0.00 47.62 o 8 23 0 22.07 105.87 44.37 o 9 23 0 107.28 138.57 54.32 o 0 24 0 14.75 82.26 46.66 o 1 24 0 61.92 74.39 31.69 o 2 24 0 1.56 105.49 34.27 o 3 24 0 32.56 75.82 38.46 o 4 24 0 1.05 18.59 30.63 o 5 24 0 1.63 0.00 39.98 o 6 24 0 10.73 23.88 47.60 o 7 24 0 188.99 0.00 70.47 o 8 24 0 3.64 63.05 92.50 o 1 25 0 1.17 0.00 34.83 o 2 25 0 28.06 45.89 37.89 o 3 25 0 0.24 80.80 39.34 o 4 25 0 0.21 57.02 36.02 o 5 25 0 0.01 47.23 41.51 o 6 25 0 38.07 10.12 43.12 o 7 25 0 19.89 0.00 46.20 o 0 26 0 9.53 25.93 49.80 o 1 26 0 546.90 605.32 48.14 o 2 26 0 2.76 43.29 33.40 o 3 26 0 79.97 89.69 37.08 o 4 26 0 346.37 406.71 45.97 o 5 26 0 246.88 232.16 61.26 o 6 26 0 0.33 75.67 70.21 o 7 26 0 40.55 117.90 43.23 o 1 27 0 297.78 275.30 61.75 o 2 27 0 54.88 114.74 38.13 o 3 27 0 8.00 0.00 36.15 o 4 27 0 19.19 8.66 58.66 o 5 27 0 58.74 155.42 45.09 o 6 27 0 89.31 50.91 46.75 o 0 28 0 65.66 76.28 54.38 o 1 28 0 0.48 40.61 36.68 o 2 28 0 175.52 248.45 47.89 o 3 28 0 2.30 69.00 69.13 o 4 28 0 54.82 35.28 55.45 o 5 28 0 0.03 55.23 61.51 o 1 29 0 21.58 55.51 41.52 o 2 29 0 2.68 64.01 42.13 o 3 29 0 2.57 0.00 57.41 o 4 29 0 200.40 274.22 52.21 o 0 30 0 80.03 161.70 112.18 o 1 30 0 54.83 157.09 44.47 o 2 30 0 18.97 38.12 40.52 o 3 30 0 1.42 37.75 104.59 o -13 1 1 53.57 193.91 51.11 o -12 1 1 449.90 417.53 61.39 o -11 1 1 101.96 173.50 42.56 o -10 1 1 66.64 206.03 45.28 o -9 1 1 33.92 107.62 37.58 o -8 1 1 34.09 57.17 68.29 o -7 1 1 756.03 830.62 90.77 o -6 1 1 12.33 0.00 67.87 o -5 1 1 1849.02 1831.86 79.19 o -4 1 1 1553.65 1642.85 84.08 o -3 1 1 793.72 754.07 87.43 o -2 1 1 174.25 191.24 62.80 o 2 1 1 51.74 95.00 61.02 o 3 1 1 983.01 981.61 88.29 o 4 1 1 779.28 883.97 60.06 o 5 1 1 1083.86 1115.54 77.90 o 6 1 1 285.94 361.81 36.30 o 7 1 1 190.65 209.10 34.61 o 8 1 1 151.44 157.89 65.89 o 9 1 1 79.37 178.99 52.60 o 10 1 1 502.56 553.49 53.24 o 11 1 1 124.26 103.90 42.53 o 12 1 1 180.97 160.78 58.17 o 13 1 1 8.60 0.00 80.26 o -13 2 1 8.05 73.48 57.77 o -12 2 1 6.71 41.25 45.27 o -11 2 1 277.57 243.53 48.10 o -10 2 1 490.54 494.03 45.51 o -9 2 1 8.20 14.75 37.51 o -8 2 1 20.22 46.66 35.48 o -7 2 1 25.54 36.29 48.82 o -6 2 1 0.30 9.95 68.55 o -5 2 1 97.69 187.21 51.22 o -4 2 1 489.20 445.37 55.08 o -3 2 1 1153.37 1240.37 90.34 o -2 2 1 78.10 74.39 44.19 o 2 2 1 4980.00 5246.01 81.23 o 3 2 1 2484.25 2645.46 56.84 o 4 2 1 1670.99 1753.53 81.85 o 5 2 1 1314.86 1300.17 59.03 o 6 2 1 15.59 27.71 50.53 o 7 2 1 219.10 283.13 50.11 o 8 2 1 72.23 203.97 50.25 o 9 2 1 574.23 494.56 54.05 o 10 2 1 85.36 69.02 75.20 o 11 2 1 669.94 552.64 93.86 o 12 2 1 153.16 119.54 53.08 o 13 2 1 47.93 0.00 60.14 o -13 3 1 66.66 65.23 58.51 o -12 3 1 62.29 153.77 63.06 o -11 3 1 0.39 0.00 57.36 o -10 3 1 442.20 580.58 99.44 o -9 3 1 463.69 463.22 38.82 o -8 3 1 302.47 301.23 71.38 o -7 3 1 274.34 161.73 50.36 o -6 3 1 127.98 200.68 70.95 o -5 3 1 5364.09 5946.45 98.58 o -4 3 1 6337.10 6818.32 104.42 o -3 3 1 123.70 159.67 41.16 o -2 3 1 21189.46 22412.16 197.50 o -1 3 1 1433.12 1428.21 42.24 o 1 3 1 1626.54 1492.47 47.99 o 2 3 1 5852.87 6124.45 83.85 o 3 3 1 7509.81 7990.56 80.41 o 4 3 1 3127.65 3358.11 63.79 o 5 3 1 0.13 44.70 71.38 o 6 3 1 2284.12 2345.70 60.23 o 7 3 1 381.50 437.91 73.36 o 8 3 1 273.78 242.38 52.34 o 9 3 1 294.21 253.74 44.97 o 10 3 1 243.55 241.46 48.65 o 11 3 1 11.60 49.20 47.31 o 12 3 1 126.90 44.45 94.81 o 13 3 1 5.32 0.00 50.50 o -13 4 1 72.39 139.63 72.99 o -12 4 1 1.11 89.61 81.29 o -11 4 1 33.74 41.71 50.92 o -10 4 1 115.37 184.43 53.11 o -9 4 1 669.50 793.88 77.05 o -8 4 1 12.20 83.82 49.76 o -7 4 1 567.20 641.59 73.36 o -6 4 1 314.90 251.56 69.84 o -5 4 1 1104.75 1361.52 57.31 o -4 4 1 2235.14 2459.56 47.32 o -3 4 1 987.12 1228.49 47.10 o -2 4 1 4917.90 5216.65 95.39 o -1 4 1 190.09 210.78 35.07 o 0 4 1 3050.52 2954.86 50.59 o 1 4 1 395.56 352.17 35.34 o 2 4 1 7859.06 7939.39 90.91 o 3 4 1 1662.39 1655.64 53.22 o 4 4 1 61.64 235.63 255.81 o 5 4 1 334.40 428.14 37.80 o 6 4 1 66.02 119.17 46.85 o 7 4 1 509.37 525.77 53.54 o 8 4 1 70.97 135.22 50.36 o 9 4 1 36.43 101.34 43.13 o 10 4 1 7.64 0.00 45.57 o 11 4 1 656.23 673.64 51.94 o 12 4 1 1520.56 1567.63 57.29 o 13 4 1 80.51 165.11 149.03 o -13 5 1 562.75 579.43 53.59 o -12 5 1 367.08 360.29 46.44 o -11 5 1 25.75 14.68 48.33 o -10 5 1 219.41 106.56 57.23 o -9 5 1 26.10 11.93 76.02 o -8 5 1 687.20 571.75 53.19 o -7 5 1 41.62 146.46 50.71 o -6 5 1 883.55 1071.70 74.82 o -5 5 1 20.26 0.00 54.35 o -4 5 1 1844.00 1942.25 56.66 o -3 5 1 6112.57 6563.34 82.57 o -2 5 1 73308.24 75120.75 734.87 o -1 5 1 44515.29 43682.73 273.27 o 0 5 1 491.36 510.41 41.36 o 1 5 1 13267.52 13055.89 78.99 o 2 5 1 921.66 980.22 100.23 o 3 5 1 1922.41 1957.26 45.42 o 4 5 1 2168.12 2319.60 63.02 o 5 5 1 2276.75 2254.06 85.58 o 6 5 1 377.84 371.76 48.99 o 7 5 1 12.47 32.60 72.16 o 8 5 1 1335.80 1285.50 77.30 o 9 5 1 0.28 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