#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208867.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_2208867_Fobs loop_ _publ_author_name 'Zang, Shuang-Quan' 'Su, Yang' 'Tao, Ruo-Jie' _publ_section_title ; N-(4-Nitrobenzyl)quinolinium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)palladium(III) acetone solvate ; _journal_coeditor_code DN2021 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1002 _journal_page_last m1003 _journal_volume 62 _journal_year 2006 _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 103.015 _cell_angle_gamma 90.000 _cell_length_a 12.2240 _cell_length_b 8.0880 _cell_length_c 32.7110 _exptl_crystal_F_000 1652.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file dn2021Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 41123am P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 451.25 _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 6725.95 6891.13 153.19 o 3 0 0 11939.85 11675.47 408.06 o 4 0 0 870.17 939.12 95.20 o 5 0 0 4366.73 4451.41 81.51 o 6 0 0 952.37 980.11 50.63 o 7 0 0 577.94 641.03 42.94 o 8 0 0 490.75 500.22 52.54 o 9 0 0 306.92 353.47 49.30 o 10 0 0 6306.22 6015.50 127.56 o 11 0 0 428.66 561.43 194.30 o 12 0 0 251.22 305.94 75.61 o 13 0 0 3068.25 2988.33 63.43 o 14 0 0 0.73 55.58 78.33 o 1 1 0 4898.04 4907.17 130.36 o 2 1 0 390.44 517.79 83.84 o 3 1 0 11303.61 11124.73 557.18 o 4 1 0 1079.75 1072.19 79.11 o 5 1 0 55193.20 53593.36 189.09 o 6 1 0 28875.89 27150.23 247.92 o 7 1 0 20236.87 19493.80 56.90 o 8 1 0 1205.51 1322.65 83.75 o 9 1 0 294.49 354.55 65.30 o 10 1 0 2152.06 2179.42 123.00 o 11 1 0 122.95 176.48 43.30 o 12 1 0 79.01 82.47 34.04 o 13 1 0 68.60 159.76 108.59 o 14 1 0 140.05 222.22 77.33 o 0 2 0 25365.08 26088.74 205.19 o 1 2 0 2.16 74.20 105.53 o 2 2 0 4272.97 4560.32 52.70 o 3 2 0 570.68 563.13 25.39 o 4 2 0 1118.40 1096.43 29.27 o 5 2 0 5997.56 5698.12 29.74 o 6 2 0 15197.00 14696.37 398.25 o 7 2 0 689.82 720.42 37.96 o 8 2 0 423.63 510.32 74.87 o 9 2 0 927.99 938.04 86.23 o 10 2 0 1125.34 1020.44 38.83 o 11 2 0 491.96 562.13 56.44 o 12 2 0 485.57 452.49 32.13 o 13 2 0 161.69 263.04 82.68 o 14 2 0 55.22 105.68 144.84 o 1 3 0 1108.18 1148.83 107.23 o 2 3 0 392.84 397.07 41.87 o 3 3 0 583.57 500.73 13.17 o 4 3 0 914.23 874.29 42.19 o 5 3 0 1326.97 1294.20 34.98 o 6 3 0 180.93 237.25 67.29 o 7 3 0 36.03 80.00 22.75 o 8 3 0 977.24 959.60 111.91 o 9 3 0 38.78 198.24 129.96 o 10 3 0 214.45 235.16 37.42 o 11 3 0 706.44 754.01 114.03 o 12 3 0 273.30 254.28 7.68 o 13 3 0 3.42 106.94 58.81 o 14 3 0 0.72 28.99 112.45 o 0 4 0 128.25 204.87 80.25 o 1 4 0 390.17 420.00 59.73 o 2 4 0 11538.42 10796.18 318.68 o 3 4 0 2584.57 2490.17 183.68 o 4 4 0 353.20 463.25 27.82 o 5 4 0 155.58 169.69 61.09 o 6 4 0 2491.50 2616.12 77.84 o 7 4 0 2.00 69.64 30.21 o 8 4 0 932.68 964.59 87.42 o 9 4 0 252.67 370.10 65.32 o 10 4 0 571.83 653.41 124.12 o 11 4 0 424.13 370.43 46.13 o 12 4 0 318.00 524.64 73.63 o 13 4 0 313.76 264.36 39.91 o 1 5 0 1128.64 1283.04 101.79 o 2 5 0 566.15 542.83 48.63 o 3 5 0 6578.47 6265.12 59.74 o 4 5 0 936.38 914.05 25.31 o 5 5 0 3872.16 3712.94 56.62 o 6 5 0 785.79 807.45 56.07 o 7 5 0 3770.90 3385.31 112.91 o 8 5 0 4143.27 3674.79 11.11 o 9 5 0 676.74 600.09 30.15 o 10 5 0 210.26 210.60 28.27 o 11 5 0 142.03 127.46 30.45 o 12 5 0 205.57 278.62 42.40 o 1 6 0 5320.21 5106.12 98.88 o 2 6 0 2304.48 2214.18 49.34 o 3 6 0 3941.19 3857.95 143.39 o 4 6 0 8.28 32.66 70.72 o 5 6 0 974.63 1190.28 90.10 o 6 6 0 3465.56 3323.97 28.83 o 7 6 0 27.34 26.60 5.21 o 8 6 0 55.65 94.35 38.86 o 9 6 0 64.54 121.74 35.72 o 10 6 0 1154.08 1099.93 47.81 o 11 6 0 47.93 129.43 49.85 o 1 7 0 16.01 107.96 64.07 o 2 7 0 5.72 40.76 33.58 o 3 7 0 257.05 282.99 22.43 o 4 7 0 898.76 1125.66 102.52 o 5 7 0 1096.63 1293.53 171.15 o 6 7 0 603.75 631.00 76.97 o 7 7 0 25.69 56.19 105.94 o 8 7 0 1.73 64.48 95.39 o 9 7 0 79.78 225.16 144.35 o 10 7 0 40.62 132.54 156.63 o 0 8 0 59.26 80.09 140.48 o 1 8 0 3.14 5.78 18.10 o 2 8 0 345.86 334.30 40.69 o 3 8 0 162.79 236.69 45.07 o 4 8 0 11.81 42.91 37.11 o 5 8 0 1717.94 1700.97 57.76 o 6 8 0 1661.84 1703.54 109.32 o 7 8 0 73.50 85.96 12.81 o 8 8 0 140.17 259.03 141.57 o 1 9 0 69.46 103.00 83.93 o 2 9 0 179.74 161.11 15.62 o 3 9 0 558.91 508.85 24.14 o 4 9 0 154.14 246.22 67.07 o 5 9 0 86.11 171.59 153.51 o 6 9 0 1.31 84.64 125.76 o -14 1 1 205.53 206.41 28.27 o -13 1 1 22.03 35.01 107.99 o -12 1 1 715.98 749.80 34.60 o -11 1 1 847.76 834.92 20.30 o -10 1 1 357.27 379.17 16.38 o -9 1 1 118.46 223.79 86.75 o -8 1 1 63.63 101.56 29.55 o -7 1 1 475.76 470.69 8.61 o -6 1 1 27832.12 27554.36 117.15 o -5 1 1 34451.64 33644.50 464.17 o -4 1 1 3696.03 3474.43 113.26 o -3 1 1 8482.83 9051.64 225.86 o -2 1 1 8134.35 8566.49 306.78 o -1 1 1 199.69 313.46 84.55 o 0 1 1 28782.10 28467.03 437.85 o 1 1 1 25612.46 25650.81 393.03 o 2 1 1 589.02 596.42 22.15 o 3 1 1 3376.56 3479.42 59.47 o 4 1 1 747.83 983.70 55.21 o 5 1 1 1002.50 1051.92 77.40 o 6 1 1 4222.25 4211.93 31.36 o 7 1 1 390.25 415.83 69.50 o 8 1 1 1863.33 1858.36 61.32 o 9 1 1 16.61 68.99 57.51 o 10 1 1 1480.45 1513.16 85.94 o 11 1 1 667.22 640.17 42.95 o 12 1 1 23.47 33.44 45.33 o 13 1 1 1491.03 1654.59 110.76 o 14 1 1 406.69 460.69 100.84 o -14 2 1 38.29 95.47 33.16 o -13 2 1 58.00 154.86 106.96 o -12 2 1 241.94 358.27 80.63 o -11 2 1 702.45 712.05 27.27 o -10 2 1 4408.07 4279.53 60.63 o -9 2 1 4143.32 3889.37 78.17 o -8 2 1 3719.49 3452.45 22.67 o -7 2 1 7027.83 6689.74 148.74 o -6 2 1 83.14 97.26 31.64 o -5 2 1 6242.28 6170.86 37.02 o -4 2 1 9517.40 9453.65 176.07 o -3 2 1 1207.84 1367.72 40.84 o -2 2 1 27.74 74.41 48.78 o -1 2 1 8864.23 8366.02 182.53 o 0 2 1 41010.13 40400.76 273.43 o 1 2 1 30919.26 30817.79 110.94 o 2 2 1 5169.15 5133.50 81.17 o 3 2 1 20006.48 19798.57 297.93 o 4 2 1 1798.62 1864.70 65.05 o 5 2 1 1371.11 1391.88 74.72 o 6 2 1 2441.06 2519.00 38.23 o 7 2 1 375.74 357.98 43.75 o 8 2 1 3812.32 3582.26 62.11 o 9 2 1 1382.03 1390.49 95.19 o 10 2 1 538.31 559.73 90.05 o 11 2 1 881.72 828.18 42.51 o 12 2 1 757.08 725.17 42.05 o 13 2 1 8.09 61.91 28.51 o 14 2 1 74.05 143.60 53.17 o -14 3 1 140.97 128.79 171.87 o -13 3 1 210.04 231.82 146.14 o -12 3 1 1360.01 1231.61 89.33 o -11 3 1 500.83 462.46 24.27 o -10 3 1 768.56 798.09 49.55 o -9 3 1 316.44 349.30 62.08 o -8 3 1 323.82 450.79 93.58 o -7 3 1 27.59 119.51 39.69 o -6 3 1 2.91 11.58 76.97 o -5 3 1 3191.53 3146.07 92.71 o -4 3 1 8474.55 8293.76 334.33 o -3 3 1 7632.51 7427.51 93.76 o -2 3 1 32501.35 31161.75 62.12 o -1 3 1 17.02 121.22 72.78 o 0 3 1 2988.16 3207.94 124.94 o 1 3 1 1500.18 1847.32 56.33 o 2 3 1 2280.84 2165.76 87.52 o 3 3 1 12209.26 12934.40 138.56 o 4 3 1 737.55 847.40 51.24 o 5 3 1 38.10 50.06 19.94 o 6 3 1 0.52 27.90 28.76 o 7 3 1 621.07 658.18 67.17 o 8 3 1 4556.28 4272.78 39.69 o 9 3 1 786.19 823.87 46.24 o 10 3 1 450.34 462.35 29.13 o 11 3 1 1486.33 1394.40 62.89 o 12 3 1 828.00 821.49 56.65 o 13 3 1 262.85 315.57 72.72 o -13 4 1 94.76 260.53 146.24 o -12 4 1 785.06 794.82 83.59 o -11 4 1 1821.79 1819.46 79.21 o -10 4 1 1138.53 1098.06 47.53 o -9 4 1 236.96 277.25 31.64 o -8 4 1 1857.92 1856.00 77.14 o -7 4 1 3349.40 3292.90 85.20 o -6 4 1 980.43 1009.59 43.00 o -5 4 1 190.35 233.38 18.70 o -4 4 1 14.05 115.59 73.57 o -3 4 1 70.79 186.01 57.72 o -2 4 1 3233.65 3065.83 106.55 o -1 4 1 27.59 69.22 99.03 o 0 4 1 495.84 534.61 14.65 o 1 4 1 2051.61 2120.31 79.45 o 2 4 1 2820.85 2650.29 126.76 o 3 4 1 6804.44 6679.65 86.09 o 4 4 1 786.81 981.30 61.58 o 5 4 1 760.89 705.77 29.14 o 6 4 1 42.51 79.93 27.67 o 7 4 1 311.61 329.28 35.98 o 8 4 1 1462.55 1340.67 104.86 o 9 4 1 113.30 154.52 38.97 o 10 4 1 160.46 218.14 82.59 o 11 4 1 1081.34 968.84 76.93 o 12 4 1 1063.36 1055.06 90.06 o 13 4 1 56.86 137.94 53.82 o -12 5 1 347.08 378.85 65.74 o -11 5 1 576.37 525.04 31.64 o -10 5 1 109.10 147.50 33.16 o -9 5 1 113.88 128.14 8.12 o -8 5 1 87.14 167.08 60.63 o -7 5 1 506.49 491.92 22.77 o -6 5 1 8558.53 8087.83 30.21 o -5 5 1 6551.92 6233.28 88.56 o -4 5 1 412.02 379.01 25.89 o -3 5 1 24.39 40.80 25.76 o -2 5 1 16.18 38.95 23.82 o -1 5 1 36.04 92.19 110.41 o 0 5 1 58.26 111.17 153.77 o 1 5 1 192.41 266.54 50.57 o 2 5 1 75.68 123.18 24.95 o 3 5 1 333.09 403.74 67.87 o 4 5 1 3166.85 3200.20 55.82 o 5 5 1 369.40 396.60 32.63 o 6 5 1 8930.53 8493.58 42.44 o 7 5 1 1691.95 1696.47 57.40 o 8 5 1 948.63 889.49 57.23 o 9 5 1 19.78 48.56 61.31 o 10 5 1 0.98 19.44 59.25 o 11 5 1 91.93 164.81 71.84 o 12 5 1 0.18 7.50 68.30 o -11 6 1 347.43 358.93 35.72 o -10 6 1 275.99 327.89 134.38 o -9 6 1 42.30 87.14 52.63 o -8 6 1 201.29 215.21 38.24 o -7 6 1 1811.59 1950.37 43.70 o -6 6 1 1885.11 1842.63 57.02 o -5 6 1 1843.43 1970.20 85.65 o -4 6 1 4.89 34.35 71.42 o -3 6 1 359.27 332.86 45.17 o -2 6 1 463.81 528.50 64.77 o -1 6 1 240.16 353.39 110.88 o 0 6 1 992.19 1057.31 72.64 o 1 6 1 1212.19 1230.58 131.27 o 2 6 1 537.99 533.29 34.69 o 3 6 1 1846.47 1873.08 128.38 o 4 6 1 205.25 195.07 32.84 o 5 6 1 3249.93 3262.67 75.04 o 6 6 1 3435.03 3372.09 42.95 o 7 6 1 1680.60 1825.94 96.51 o 8 6 1 346.66 460.19 106.53 o 9 6 1 34.14 57.15 42.69 o 10 6 1 473.80 531.89 55.65 o 11 6 1 63.22 113.49 25.65 o -10 7 1 247.82 248.29 28.67 o -9 7 1 86.31 125.23 88.31 o -8 7 1 6.83 26.69 95.70 o -7 7 1 721.70 694.32 15.57 o -6 7 1 797.67 1057.35 65.90 o -5 7 1 1329.30 1484.44 47.04 o -4 7 1 1193.25 1376.56 96.14 o -3 7 1 4698.68 4507.76 37.83 o -2 7 1 2388.62 2351.20 51.02 o -1 7 1 966.81 1003.41 93.96 o 0 7 1 24948.30 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341.18 132.15 o 2 9 1 42.93 75.65 21.27 o 3 9 1 36.62 109.34 64.72 o 4 9 1 115.55 147.21 218.65 o 5 9 1 0.15 19.83 22.59 o 6 9 1 278.52 288.07 16.95 o -14 0 2 95.30 205.35 156.66 o -13 0 2 1815.60 2123.03 231.14 o -12 0 2 517.87 557.59 87.94 o -11 0 2 1652.38 1618.30 108.76 o -10 0 2 737.31 727.50 65.43 o -9 0 2 214.40 208.72 29.79 o -8 0 2 187.32 186.61 6.89 o -7 0 2 7359.58 7061.71 112.05 o -6 0 2 20057.38 19375.84 178.04 o -5 0 2 16668.91 15933.66 404.62 o -4 0 2 16510.53 15767.31 277.83 o -3 0 2 28042.67 27047.68 259.73 o -2 0 2 20.29 67.73 58.47 o -1 0 2 5212.44 5582.45 162.90 o 1 0 2 18854.67 18313.58 3.20 o 2 0 2 305.72 363.58 30.03 o 3 0 2 6822.68 6800.70 76.33 o 4 0 2 257.36 250.03 61.76 o 5 0 2 233.89 361.80 75.60 o 6 0 2 19428.55 19492.85 168.51 o 7 0 2 6925.08 6218.64 48.99 o 8 0 2 4173.98 4141.59 140.56 o 9 0 2 22.48 74.56 143.81 o 10 0 2 3535.89 3543.03 116.77 o 11 0 2 6239.05 5708.99 108.60 o 12 0 2 292.77 273.59 42.77 o 13 0 2 829.77 1245.56 221.05 o 14 0 2 117.60 171.55 153.77 o -14 1 2 1.25 56.50 41.76 o -13 1 2 1444.92 1564.27 81.92 o -12 1 2 307.05 330.61 17.52 o -11 1 2 1219.68 1202.82 47.21 o -10 1 2 1650.72 1655.55 38.92 o -9 1 2 3860.64 3550.50 44.03 o -8 1 2 66.64 64.79 6.66 o -7 1 2 2143.62 1932.40 27.75 o -6 1 2 5430.73 5422.97 137.69 o -5 1 2 16956.80 17027.24 96.01 o -4 1 2 869.60 1250.89 79.52 o -3 1 2 2139.52 2228.39 43.24 o -2 1 2 544.16 556.13 39.97 o -1 1 2 78.52 95.74 123.63 o 0 1 2 23262.62 22728.07 296.96 o 1 1 2 33762.15 33275.72 205.69 o 2 1 2 10226.62 11047.00 202.67 o 3 1 2 31325.25 31025.30 164.47 o 4 1 2 7118.03 6912.66 72.90 o 5 1 2 4777.45 4383.42 91.28 o 6 1 2 17553.03 17730.82 66.84 o 7 1 2 3878.53 3817.28 60.30 o 8 1 2 1330.63 1332.74 32.38 o 9 1 2 309.52 324.40 33.66 o 10 1 2 21.11 34.95 14.57 o 11 1 2 261.41 300.23 64.66 o 12 1 2 802.87 847.60 255.01 o 13 1 2 1941.05 1780.46 66.88 o 14 1 2 0.61 66.11 41.97 o -14 2 2 2.41 8.97 207.43 o -13 2 2 24.91 56.64 32.07 o -12 2 2 869.82 922.74 57.29 o -11 2 2 1255.22 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