#------------------------------------------------------------------------------ #$Date: 2011-11-08 16:24:06 +0200 (Tue, 08 Nov 2011) $ #$Revision: 29951 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/18/2231898.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_2231898_Fobs loop_ _publ_author_name 'Selvakumaran, N.' 'Karvembu, R.' 'Ng, Seik Weng' 'Tiekink, Edward R. T.' _publ_section_title ; Bis(3-benzoyl-1,1-di-sec-butylthioureato-\k^2^O,S)palladium(II) ; _journal_coeditor_code HB6404 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1394 _journal_volume 67 _journal_year 2011 _space_group_IT_number 82 _symmetry_space_group_name_Hall 'I -4' _symmetry_space_group_name_H-M 'I -4' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 13.2737 _cell_length_b 13.2737 _cell_length_c 19.5597 _exptl_crystal_F_000 1440.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file hb6404Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I-4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 415.05 _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' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+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 2 0 45653.62 45236.63 856.24 o -1 3 0 172265.61 165713.30 2986.92 o 1 3 0 2451.77 2241.31 64.31 o 3 3 0 17786.83 17027.06 383.74 o -2 4 0 9891.37 9312.80 249.05 o 0 4 0 19195.32 19736.10 289.60 o 2 4 0 908.09 1008.95 42.73 o 4 4 0 16372.05 16241.36 278.89 o -3 5 0 30130.34 29040.29 634.68 o -1 5 0 62451.30 61926.46 1202.67 o 1 5 0 7935.13 9096.24 158.28 o 3 5 0 569.54 601.55 37.23 o 5 5 0 2648.75 2608.94 92.77 o -4 6 0 25176.41 25614.05 564.83 o -2 6 0 11003.01 10114.87 294.46 o 0 6 0 4439.67 3860.18 95.54 o 2 6 0 8066.21 8217.26 129.95 o 4 6 0 7453.37 7707.73 173.47 o 6 6 0 4661.52 4384.43 135.94 o -5 7 0 22870.43 24190.79 508.08 o -3 7 0 25231.80 25641.34 609.08 o -1 7 0 17776.57 17773.24 297.68 o 1 7 0 1333.82 342.42 504.58 o 3 7 0 4466.38 4654.92 186.04 o 5 7 0 3466.84 3142.26 156.54 o 7 7 0 17807.41 18142.17 357.10 o -6 8 0 8861.19 8939.17 227.47 o -4 8 0 43519.09 44499.70 695.84 o -2 8 0 51270.36 51929.30 1096.62 o 0 8 0 7353.32 6994.01 227.14 o 2 8 0 4533.13 4488.46 178.25 o 4 8 0 6994.84 6842.07 151.79 o 6 8 0 11017.70 10191.23 340.03 o 8 8 0 5454.18 5407.68 227.11 o -7 9 0 346.42 412.44 66.93 o -5 9 0 32403.47 31785.17 784.52 o -3 9 0 12595.19 12933.29 291.56 o -1 9 0 22012.39 21480.91 364.29 o 1 9 0 14347.10 13586.63 406.07 o 3 9 0 7104.78 7473.11 633.46 o 5 9 0 20068.31 19957.73 288.17 o 7 9 0 4259.11 4563.12 211.37 o 9 9 0 3729.41 3826.36 198.90 o -8 10 0 381.85 586.00 85.42 o -6 10 0 8608.48 8648.07 342.63 o -4 10 0 13039.62 12472.64 418.29 o -2 10 0 15514.59 15446.48 398.52 o 0 10 0 14769.61 13930.06 268.53 o 2 10 0 3856.77 3810.69 131.83 o 4 10 0 21333.54 21620.39 306.26 o 6 10 0 11119.00 11843.09 242.04 o 8 10 0 4572.25 1883.83 2278.04 o 10 10 0 1810.14 1857.18 141.34 o -9 11 0 31.77 31.31 18.94 o -7 11 0 4480.98 4411.38 247.59 o -5 11 0 3983.12 3854.55 223.64 o -3 11 0 15491.54 13853.14 665.95 o -1 11 0 5718.88 5385.98 233.53 o 1 11 0 5508.25 5428.90 167.43 o 3 11 0 24574.38 24344.04 448.27 o 5 11 0 7745.70 7904.73 181.43 o 7 11 0 15601.33 16138.19 556.13 o 9 11 0 1925.17 1923.90 150.02 o 11 11 0 1739.63 1517.46 136.17 o -10 12 0 817.78 757.48 94.44 o -8 12 0 813.54 883.76 114.59 o -6 12 0 4150.47 4444.24 252.95 o -4 12 0 1051.58 1079.19 76.16 o -2 12 0 4466.52 4667.40 175.50 o 0 12 0 1740.99 1726.40 114.31 o 2 12 0 15101.69 14588.78 322.61 o 4 12 0 9906.54 9904.56 374.31 o 6 12 0 12046.18 12083.94 249.77 o 8 12 0 4286.32 3883.78 223.92 o 10 12 0 2569.02 2502.34 182.76 o 12 12 0 7119.97 6717.73 319.31 o -11 13 0 4526.83 4239.00 241.30 o -9 13 0 2152.57 2281.52 126.03 o -7 13 0 4567.41 4898.37 287.04 o -5 13 0 5373.08 5098.87 284.22 o -3 13 0 1317.91 1480.10 85.36 o -1 13 0 46.08 69.30 17.61 o 1 13 0 2024.35 2042.02 164.23 o 3 13 0 5140.06 5393.39 275.04 o 5 13 0 15097.93 14524.69 495.40 o 7 13 0 3821.13 3839.07 230.49 o 9 13 0 2214.42 2440.45 185.16 o 11 13 0 3359.45 3350.30 223.76 o -8 14 0 6004.65 6151.10 340.29 o -6 14 0 4369.45 4659.48 285.25 o -4 14 0 9426.21 9374.61 410.98 o -2 14 0 43.25 35.91 31.28 o 0 14 0 1995.10 1943.94 169.28 o 2 14 0 975.89 1040.30 121.07 o 4 14 0 7200.95 6879.91 330.11 o 6 14 0 3616.29 3161.93 217.03 o 8 14 0 2653.58 2650.92 199.03 o 10 14 0 4748.86 4655.62 276.07 o -7 15 0 7056.53 7934.39 400.35 o -5 15 0 6629.09 6969.15 362.89 o -3 15 0 2265.67 2617.16 210.43 o -1 15 0 2751.25 2862.72 216.66 o 1 15 0 1502.46 1550.76 155.91 o 3 15 0 3399.35 2979.93 218.11 o 5 15 0 1985.48 2081.94 180.51 o 7 15 0 1983.34 1980.61 177.14 o -4 16 0 3645.60 4176.56 281.82 o -2 16 0 3292.48 3422.93 251.53 o 0 16 0 2206.23 2303.25 200.98 o 2 16 0 2501.69 2629.67 213.30 o 4 16 0 2989.71 2963.54 226.85 o 6 16 0 771.30 738.23 111.02 o 3 0 1 24780.13 24052.27 338.99 o 5 0 1 7567.84 7033.91 138.15 o 7 0 1 730.42 571.71 52.06 o 9 0 1 9007.50 8870.57 217.18 o 11 0 1 2443.75 2534.00 98.66 o 13 0 1 898.30 1097.58 143.20 o 15 0 1 2193.88 2257.37 190.29 o -16 1 1 950.51 942.85 129.36 o -14 1 1 1130.98 1243.96 134.28 o -12 1 1 1851.94 1931.90 97.88 o -10 1 1 8182.87 8112.57 389.75 o -8 1 1 2081.52 2102.60 82.72 o -6 1 1 4217.00 3811.48 78.69 o -4 1 1 7850.66 8998.33 153.50 o -2 1 1 1734.28 1253.42 34.15 o 2 1 1 21151.37 21661.90 425.26 o 4 1 1 46258.27 47596.39 918.11 o 6 1 1 6669.06 6736.27 142.87 o 8 1 1 12539.34 12912.27 247.53 o 10 1 1 4222.25 4315.19 165.82 o 12 1 1 1898.16 2111.21 94.58 o 14 1 1 1089.05 955.08 119.64 o 16 1 1 1155.24 1052.37 137.38 o -15 2 1 813.21 942.77 121.62 o -13 2 1 4633.98 4421.47 248.04 o -11 2 1 4819.51 4699.72 153.83 o -9 2 1 4275.81 4266.17 133.24 o -7 2 1 688.48 721.61 59.06 o -5 2 1 7500.34 6901.37 202.89 o -3 2 1 3334.27 3048.88 99.89 o -1 2 1 20374.41 20691.81 419.84 o 1 2 1 1917.10 1500.68 50.91 o 3 2 1 32144.32 32874.73 651.85 o 5 2 1 13211.76 14177.04 352.35 o 7 2 1 7409.56 7289.45 249.59 o 9 2 1 3428.48 3419.64 113.15 o 11 2 1 3556.73 3410.44 123.80 o 13 2 1 577.72 610.39 53.94 o 15 2 1 968.39 852.17 119.19 o -16 3 1 723.09 708.92 112.43 o -14 3 1 518.22 659.72 97.78 o -12 3 1 1015.66 1008.29 71.53 o -10 3 1 3596.70 3398.62 124.49 o -8 3 1 2916.97 2978.43 80.51 o -6 3 1 1276.10 1156.83 38.29 o -4 3 1 5266.62 4922.87 161.64 o -2 3 1 30774.01 31734.79 643.11 o 0 3 1 24958.72 24214.38 490.37 o 2 3 1 3071.80 2691.25 55.74 o 4 3 1 16049.29 16740.55 278.92 o 6 3 1 1933.81 2090.97 114.94 o 8 3 1 5186.33 5695.65 227.77 o 10 3 1 2563.06 2491.99 102.58 o 12 3 1 3412.60 3279.46 220.13 o 14 3 1 1132.33 1079.04 128.57 o 16 3 1 1178.24 1253.30 151.05 o -15 4 1 2895.60 2950.69 219.08 o -13 4 1 1650.39 1774.58 153.45 o -11 4 1 2054.17 2184.94 104.53 o -9 4 1 1245.72 1173.42 45.31 o -7 4 1 3707.44 3993.49 85.90 o -5 4 1 2575.01 2247.62 111.04 o -3 4 1 15475.99 16519.28 389.36 o -1 4 1 46503.52 46081.27 915.84 o 1 4 1 7233.75 8216.33 147.64 o 3 4 1 5244.51 5119.80 94.20 o 5 4 1 3878.12 3922.52 113.17 o 7 4 1 5834.59 5870.17 161.47 o 9 4 1 3163.55 2976.05 172.63 o 11 4 1 4630.46 4651.72 215.97 o 13 4 1 1656.62 1627.72 152.81 o 15 4 1 1434.34 1414.28 156.29 o -16 5 1 2193.07 2231.03 196.88 o -14 5 1 2305.60 2443.73 189.45 o -12 5 1 2153.43 2317.42 168.56 o -10 5 1 577.48 576.23 33.37 o -8 5 1 5385.69 5695.94 133.97 o -6 5 1 2962.13 2995.22 143.32 o -4 5 1 3559.21 3641.45 152.89 o -2 5 1 12830.52 13397.57 345.92 o 0 5 1 7488.00 7090.06 129.82 o 2 5 1 7546.77 6886.21 113.21 o 4 5 1 2363.53 2107.29 87.06 o 6 5 1 3119.19 3150.28 109.19 o 8 5 1 1790.69 1799.74 90.12 o 10 5 1 2751.00 2887.04 180.42 o 12 5 1 1972.42 2019.04 164.88 o 14 5 1 1507.80 1587.96 159.57 o -15 6 1 719.04 858.49 117.62 o -13 6 1 1421.72 1509.28 142.56 o -11 6 1 1431.65 1434.81 65.05 o -9 6 1 3303.88 3466.27 129.19 o -7 6 1 10996.31 11610.45 350.30 o -5 6 1 3209.57 3092.25 108.19 o -3 6 1 1650.60 1745.38 104.94 o -1 6 1 6259.68 5980.53 210.52 o 1 6 1 4321.16 3967.24 97.07 o 3 6 1 1318.86 1194.20 42.74 o 5 6 1 2830.22 2778.44 80.67 o 7 6 1 8361.05 8567.58 214.87 o 9 6 1 1658.38 1797.58 137.04 o 11 6 1 3279.17 3318.20 207.36 o 13 6 1 841.46 933.37 117.61 o 15 6 1 627.57 634.81 106.27 o -14 7 1 3113.25 3237.58 222.86 o -12 7 1 2337.82 2425.17 168.74 o -10 7 1 1846.91 1791.94 74.27 o -8 7 1 2634.59 2683.81 110.83 o -6 7 1 8603.00 9103.63 218.95 o -4 7 1 6043.53 5897.10 226.35 o -2 7 1 7228.16 7151.93 246.01 o 0 7 1 637.02 493.91 30.32 o 2 7 1 855.73 890.58 42.37 o 4 7 1 3799.86 3934.82 97.30 o 6 7 1 10387.26 10685.63 279.45 o 8 7 1 1924.37 2097.39 144.28 o 10 7 1 4120.68 4209.90 232.50 o 12 7 1 848.06 788.01 106.67 o 14 7 1 1862.50 1805.13 176.46 o -15 8 1 436.02 249.15 63.44 o -13 8 1 1988.55 1898.05 163.85 o -11 8 1 2704.39 2770.35 103.87 o -9 8 1 4723.01 4858.92 226.81 o -7 8 1 1818.09 1830.87 136.87 o -5 8 1 1868.73 2025.13 95.13 o -3 8 1 5169.57 5321.24 220.72 o -1 8 1 12827.61 13012.63 238.66 o 3 8 1 3052.54 2991.24 126.70 o 5 8 1 5059.00 5244.60 141.37 o 9 8 1 1965.78 1924.16 97.22 o 11 8 1 234.71 148.84 45.65 o 13 8 1 806.69 797.78 112.66 o -14 9 1 1626.13 1397.29 148.59 o -12 9 1 1870.88 1873.31 156.20 o -10 9 1 1780.21 1681.26 134.95 o -6 9 1 1694.25 1753.02 137.51 o -4 9 1 3097.95 2977.29 173.57 o -2 9 1 3441.73 3770.52 132.43 o 0 9 1 9298.57 9593.35 218.12 o 2 9 1 4523.74 4582.11 139.32 o 4 9 1 1162.94 1094.42 48.59 o 6 9 1 3305.25 3345.26 111.90 o 8 9 1 4503.92 4558.08 212.06 o 10 9 1 879.98 775.61 64.70 o 12 9 1 682.16 632.20 72.89 o 14 9 1 476.96 469.46 93.04 o -13 10 1 811.53 622.91 94.14 o -11 10 1 1379.51 1243.18 124.34 o -9 10 1 822.06 837.80 91.99 o -7 10 1 4256.02 4357.27 237.48 o -5 10 1 2664.86 2657.12 174.84 o -3 10 1 2514.64 2547.25 165.08 o -1 10 1 4300.55 4390.12 195.17 o 1 10 1 8666.21 8643.03 312.10 o 3 10 1 3505.04 3369.40 225.44 o 5 10 1 581.58 607.50 58.72 o 7 10 1 1968.80 1914.11 132.63 o 9 10 1 1713.46 1529.67 125.27 o 11 10 1 497.25 479.07 71.36 o 13 10 1 2566.55 2329.82 166.41 o -12 11 1 1214.96 1100.73 123.67 o -10 11 1 408.64 305.86 58.89 o -8 11 1 180.99 132.87 44.91 o -6 11 1 3112.37 3043.69 202.25 o -4 11 1 4547.15 4429.14 238.33 o -2 11 1 3602.71 3657.27 140.54 o 0 11 1 2519.34 2535.62 103.10 o 2 11 1 5050.33 4971.48 161.47 o 4 11 1 2037.98 2089.98 149.12 o 6 11 1 1350.21 1490.41 74.28 o 8 11 1 2732.19 2779.58 176.02 o 10 11 1 1513.13 1495.35 85.91 o 12 11 1 725.01 662.95 91.09 o -11 12 1 762.43 901.26 107.50 o -7 12 1 699.58 738.87 105.68 o -5 12 1 1854.47 1832.05 158.51 o -3 12 1 3193.09 3147.91 121.22 o -1 12 1 1991.47 1907.55 84.92 o 1 12 1 1906.61 2032.95 103.10 o 3 12 1 1055.45 1022.99 109.02 o 5 12 1 2242.61 2498.83 170.97 o 7 12 1 2284.34 2469.16 167.75 o 9 12 1 2012.77 1877.12 152.74 o 11 12 1 1134.88 1218.83 124.26 o -10 13 1 2702.54 2584.65 183.37 o -8 13 1 762.71 796.44 115.25 o -6 13 1 766.66 751.53 106.91 o -4 13 1 1518.01 1549.07 150.99 o -2 13 1 512.32 605.12 53.68 o 0 13 1 1039.46 1118.34 121.24 o 2 13 1 4338.14 4315.23 242.60 o 4 13 1 1828.04 1936.96 158.15 o 6 13 1 1422.55 1504.00 139.76 o 8 13 1 2138.21 2060.35 164.93 o 10 13 1 934.22 1021.57 117.57 o -7 14 1 1875.87 1928.67 182.38 o -5 14 1 1395.23 1493.56 156.20 o -3 14 1 1098.99 1097.46 128.26 o -1 14 1 1110.43 1152.20 129.45 o 1 14 1 1011.78 1141.45 128.24 o 3 14 1 463.74 577.46 90.99 o 5 14 1 2129.03 2218.69 179.02 o 7 14 1 3204.57 3384.75 222.36 o 9 14 1 1737.55 1617.25 154.04 o -6 15 1 588.94 631.40 105.76 o -4 15 1 1384.79 1374.71 153.65 o -2 15 1 1091.88 1181.69 138.94 o 0 15 1 2030.06 2022.53 179.34 o 2 15 1 815.46 952.34 121.48 o 4 15 1 2735.67 2742.04 206.48 o 6 15 1 733.16 720.33 103.18 o 8 15 1 463.94 364.65 77.90 o -3 16 1 1306.72 1391.61 158.23 o -1 16 1 1177.43 1201.88 144.52 o 1 16 1 846.05 973.14 128.61 o 3 16 1 668.33 636.26 104.59 o 5 16 1 2070.31 1941.08 182.57 o 2 0 2 2198.13 2121.94 51.40 o 4 0 2 12764.99 12538.39 338.58 o 6 0 2 4456.14 4192.72 106.83 o 8 0 2 4047.10 4245.48 120.53 o 10 0 2 3672.59 3698.88 180.71 o 12 0 2 454.10 437.81 34.12 o 14 0 2 1411.59 1401.04 144.71 o 16 0 2 1394.57 1215.11 146.68 o -15 1 2 221.04 248.86 63.89 o -13 1 2 2564.16 2579.23 150.34 o -11 1 2 1566.60 1589.10 83.03 o -9 1 2 4621.44 4735.29 113.45 o -7 1 2 4169.89 4159.72 85.16 o -5 1 2 1004.38 870.27 31.45 o -3 1 2 4494.69 3798.47 78.38 o -1 1 2 42272.78 38671.56 709.32 o 3 1 2 22253.43 20933.42 451.80 o 5 1 2 444.31 416.38 28.57 o 7 1 2 4644.14 4455.43 119.39 o 9 1 2 7818.51 8362.22 251.80 o 11 1 2 1171.98 1271.09 72.03 o 13 1 2 164.67 194.50 30.71 o 15 1 2 219.79 279.26 67.91 o -16 2 2 2510.05 2468.92 207.89 o -14 2 2 589.89 642.41 95.15 o -12 2 2 4561.75 4459.05 205.22 o -10 2 2 3399.74 3397.25 193.52 o -8 2 2 1223.73 1333.18 84.69 o -6 2 2 2759.36 2472.70 77.88 o -4 2 2 6465.68 6333.17 126.09 o -2 2 2 79341.41 76782.17 1398.03 o 2 2 2 77873.59 76095.41 806.46 o 4 2 2 7973.63 8079.23 162.44 o 6 2 2 18494.78 19171.72 475.41 o 8 2 2 7362.12 6938.25 271.84 o 10 2 2 2647.41 2654.31 149.48 o 12 2 2 1239.31 1094.70 103.23 o 14 2 2 257.63 352.01 76.16 o 16 2 2 856.37 900.84 126.72 o -15 3 2 1311.10 1477.41 153.16 o -13 3 2 3532.93 3773.31 226.70 o -11 3 2 9851.89 9914.61 241.02 o -9 3 2 892.28 926.51 58.52 o -7 3 2 5394.59 5746.34 110.14 o -5 3 2 4413.71 5206.07 171.73 o -3 3 2 33110.36 33921.21 677.31 o -1 3 2 23527.66 22187.54 449.30 o 1 3 2 4704.76 4208.39 93.90 o 3 3 2 33791.41 33836.64 389.73 o 5 3 2 9660.46 9732.56 200.89 o 7 3 2 23500.90 24122.79 410.98 o 9 3 2 6451.95 6382.79 143.49 o 11 3 2 1730.63 1731.95 89.93 o 13 3 2 1743.30 1697.27 154.37 o 15 3 2 567.95 679.56 106.08 o -16 4 2 133.19 136.56 51.41 o -14 4 2 2579.90 2526.93 194.97 o -12 4 2 4953.80 4773.01 249.39 o -10 4 2 12960.95 12524.31 274.86 o -8 4 2 5272.59 5486.01 104.37 o -6 4 2 449.10 516.25 51.96 o -4 4 2 1230.40 1154.65 72.63 o -2 4 2 8564.49 8766.81 230.91 o 2 4 2 6956.56 6919.38 93.78 o 4 4 2 1168.91 1066.51 41.06 o 6 4 2 21660.35 21724.79 405.17 o 8 4 2 10903.18 11536.94 360.55 o 10 4 2 4291.01 4008.56 212.68 o 12 4 2 750.89 845.34 104.42 o 14 4 2 2398.35 2559.36 202.36 o 16 4 2 549.59 553.86 101.09 o -15 5 2 1148.44 1254.18 141.07 o -13 5 2 2793.59 2806.01 197.07 o -11 5 2 2976.15 2636.10 167.42 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