#------------------------------------------------------------------------------ #$Date: 2011-07-04 21:24:21 +0300 (Mon, 04 Jul 2011) $ #$Revision: 22560 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2230342.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_2230342_Fobs loop_ _publ_author_name 'Thomas, John C.' 'Tiekink, Edward R. T.' 'Walmsley, Judith A.' _publ_section_title ; [4'-(4-Aminophenyl)-2,2':6',2''-terpyridine]chloridopalladium(II) chloride ; _journal_coeditor_code HB5880 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m773 _journal_page_last m774 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.215 _cell_angle_gamma 90.000 _cell_length_a 10.8530 _cell_length_b 13.1512 _cell_length_c 13.6535 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file hb5880Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _20' _shelx_refln_list_code 4 _shelx_f_calc_maximum 614.65 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 25480.44 28550.10 239.80 o 4 0 0 10678.87 12336.10 171.24 o 6 0 0 1598.07 1313.73 90.90 o 8 0 0 369.40 204.66 54.52 o 10 0 0 133.69 133.16 74.66 o 12 0 0 6.23 83.96 194.36 o 1 1 0 19476.15 22915.56 120.40 o 2 1 0 2140.64 2187.72 53.77 o 3 1 0 6100.40 6397.91 83.36 o 4 1 0 15309.65 15480.91 148.19 o 5 1 0 9322.77 11729.75 168.81 o 6 1 0 5773.29 5452.25 112.72 o 7 1 0 470.01 430.51 41.55 o 8 1 0 852.90 846.76 62.39 o 9 1 0 67.81 103.89 46.85 o 10 1 0 156.24 102.42 61.15 o 11 1 0 63.16 152.14 56.07 o 12 1 0 131.47 170.37 51.78 o 0 2 0 6419.96 7911.45 137.20 o 1 2 0 976.84 952.76 34.81 o 2 2 0 173.16 483.44 35.36 o 3 2 0 13643.48 13726.21 122.00 o 4 2 0 936.61 1234.73 52.95 o 5 2 0 19462.29 19299.10 291.84 o 6 2 0 728.72 779.31 49.62 o 7 2 0 1871.56 1421.20 68.33 o 8 2 0 370.48 270.26 40.33 o 9 2 0 548.20 495.84 54.71 o 10 2 0 404.84 307.32 74.46 o 11 2 0 1141.89 1525.03 130.75 o 12 2 0 7.12 143.63 49.65 o 1 3 0 15543.29 15349.15 113.87 o 2 3 0 0.25 -17.46 13.70 o 3 3 0 665.92 656.19 38.30 o 4 3 0 1915.50 1480.68 59.05 o 5 3 0 517.68 355.09 29.42 o 6 3 0 1656.30 1345.04 61.77 o 7 3 0 27.34 119.35 36.97 o 8 3 0 5049.27 5036.75 197.80 o 9 3 0 2242.03 2270.73 119.55 o 10 3 0 1109.20 1163.13 119.26 o 11 3 0 3.74 118.17 58.07 o 12 3 0 494.77 350.51 151.13 o 0 4 0 20090.90 19071.65 253.63 o 1 4 0 68.85 91.21 19.20 o 2 4 0 2378.96 1838.10 41.28 o 3 4 0 843.03 911.67 62.72 o 4 4 0 5245.70 4952.39 82.96 o 5 4 0 1064.72 1480.08 68.63 o 6 4 0 5865.78 6320.12 170.00 o 7 4 0 110.29 93.98 23.43 o 8 4 0 1685.92 1750.14 136.71 o 9 4 0 1.01 98.70 34.26 o 10 4 0 5.61 65.90 61.68 o 11 4 0 296.90 191.01 97.34 o 12 4 0 2.46 113.18 45.48 o 1 5 0 5531.96 5705.51 322.88 o 2 5 0 1797.18 1655.79 62.51 o 3 5 0 6161.33 6502.32 85.40 o 4 5 0 5207.09 5843.62 92.11 o 5 5 0 7772.49 7669.07 115.78 o 6 5 0 630.98 755.09 46.12 o 7 5 0 2995.07 2960.50 136.19 o 8 5 0 16.89 45.75 32.24 o 9 5 0 485.59 306.81 43.45 o 10 5 0 1200.64 1691.24 177.36 o 11 5 0 171.81 85.42 64.45 o 0 6 0 2434.27 3411.35 78.56 o 1 6 0 87.20 96.68 28.60 o 2 6 0 3718.51 4386.60 71.93 o 3 6 0 364.44 392.44 30.18 o 4 6 0 1374.40 1696.55 82.08 o 5 6 0 888.14 1134.71 47.56 o 6 6 0 756.48 591.48 42.26 o 7 6 0 2136.69 2761.26 108.63 o 8 6 0 142.36 166.93 37.32 o 9 6 0 2827.79 3426.37 134.62 o 10 6 0 232.57 105.30 53.48 o 11 6 0 1699.24 568.96 1130.54 o 1 7 0 89.60 47.01 20.84 o 2 7 0 420.22 590.72 34.34 o 3 7 0 727.54 883.34 52.67 o 4 7 0 513.53 555.90 39.22 o 5 7 0 289.02 183.07 40.75 o 6 7 0 912.17 1219.40 65.05 o 7 7 0 497.55 416.47 49.75 o 8 7 0 1990.32 2662.84 106.33 o 9 7 0 64.59 121.37 46.42 o 10 7 0 1631.25 -6.77 67.78 o 11 7 0 69.51 81.61 47.75 o 0 8 0 2660.41 2074.05 87.42 o 1 8 0 407.05 385.80 28.65 o 2 8 0 276.26 281.88 42.93 o 3 8 0 384.60 410.24 36.92 o 4 8 0 2510.13 2137.93 78.92 o 5 8 0 638.16 719.41 53.85 o 6 8 0 1524.69 1458.22 242.81 o 7 8 0 3605.11 2648.58 701.60 o 8 8 0 81.47 159.12 46.85 o 9 8 0 298.63 246.61 80.58 o 10 8 0 16.08 92.51 48.45 o 1 9 0 8717.70 8400.27 106.44 o 2 9 0 44.46 86.68 26.64 o 3 9 0 3529.12 3282.86 97.76 o 4 9 0 4.53 35.02 21.97 o 5 9 0 2217.37 2111.96 90.53 o 6 9 0 167.08 112.44 43.94 o 7 9 0 1.48 38.11 26.51 o 8 9 0 32.40 62.47 24.88 o 9 9 0 167.24 101.14 33.68 o 10 9 0 279.70 237.29 60.96 o 0 10 0 1499.04 1122.56 87.77 o 1 10 0 905.99 934.42 57.78 o 2 10 0 1315.23 1353.66 61.14 o 3 10 0 786.60 929.25 50.70 o 4 10 0 1498.62 1296.77 55.40 o 5 10 0 397.23 392.18 95.45 o 6 10 0 143.86 130.30 41.51 o 7 10 0 425.38 511.43 138.02 o 8 10 0 251.25 143.40 75.84 o 9 10 0 994.14 492.93 549.38 o 1 11 0 1431.51 1189.02 66.94 o 2 11 0 1783.38 2314.70 79.70 o 3 11 0 1.42 47.23 24.32 o 4 11 0 1882.94 1995.89 90.07 o 5 11 0 10.60 125.21 31.10 o 6 11 0 761.19 967.46 138.25 o 7 11 0 41.11 188.30 41.31 o 8 11 0 856.92 1429.39 411.42 o 0 12 0 168.99 198.38 50.93 o 1 12 0 73.89 137.57 30.25 o 2 12 0 1234.91 1609.45 76.49 o 3 12 0 334.84 450.25 66.45 o 4 12 0 70.74 175.33 35.07 o 5 12 0 760.06 1145.02 102.89 o 6 12 0 85.25 131.14 41.01 o 7 12 0 902.83 1107.22 177.59 o 1 13 0 1972.63 2320.58 181.07 o 2 13 0 147.41 169.49 40.21 o 3 13 0 1613.69 2346.23 203.22 o 4 13 0 3.02 78.15 32.42 o 5 13 0 132.31 138.33 46.12 o 6 13 0 9.32 152.61 47.43 o 0 14 0 740.12 598.73 155.13 o 1 14 0 16.64 116.89 26.02 o 2 14 0 1337.31 1365.41 147.20 o 3 14 0 379.41 336.91 58.71 o 4 14 0 383.95 268.36 59.73 o 5 14 0 367.58 380.26 88.59 o 1 15 0 5.67 119.56 35.44 o 2 15 0 254.53 285.29 55.56 o 3 15 0 305.15 183.95 41.93 o -11 0 1 2129.62 2373.11 297.85 o -9 0 1 895.49 732.88 81.97 o -7 0 1 609.69 571.58 64.41 o -5 0 1 1693.20 2586.27 205.07 o -3 0 1 1042.47 1079.65 78.23 o -1 0 1 5407.94 5793.92 435.53 o 1 0 1 44660.25 44854.67 1529.02 o 3 0 1 11300.73 12412.75 235.15 o 5 0 1 45547.67 49706.46 375.92 o 7 0 1 5122.49 5325.49 259.17 o 9 0 1 5003.43 5600.63 297.70 o 11 0 1 1654.89 1896.82 277.21 o -12 1 1 643.21 939.57 128.30 o -11 1 1 1630.47 1758.09 163.56 o -10 1 1 1399.41 1388.41 119.70 o -9 1 1 457.75 491.86 66.85 o -8 1 1 33.57 89.31 36.26 o -7 1 1 3969.32 3777.86 165.02 o -6 1 1 598.86 1041.04 51.81 o -5 1 1 9218.12 9423.71 126.86 o -4 1 1 3.81 -5.55 23.73 o -3 1 1 376.31 426.96 33.15 o -2 1 1 5767.23 6700.79 60.67 o -1 1 1 14842.67 13872.19 88.37 o 0 1 1 25303.40 29241.80 445.41 o 1 1 1 499.08 792.08 28.31 o 2 1 1 1938.37 2145.93 60.37 o 3 1 1 1762.52 2144.26 53.41 o 4 1 1 5750.02 4991.61 107.74 o 5 1 1 367.57 509.47 37.94 o 6 1 1 6205.74 6336.69 114.56 o 7 1 1 351.47 402.12 41.39 o 8 1 1 2671.55 2886.13 131.94 o 9 1 1 261.36 224.05 59.97 o 10 1 1 1186.87 1133.25 340.33 o 11 1 1 106.34 171.23 60.16 o 12 1 1 150.16 244.56 87.33 o -12 2 1 900.01 813.52 134.96 o -11 2 1 67.77 88.19 44.97 o -10 2 1 2230.80 2459.70 163.22 o -9 2 1 73.24 135.30 36.25 o -8 2 1 2373.77 2400.21 84.16 o -7 2 1 87.93 113.52 31.31 o -6 2 1 15300.99 16188.06 206.48 o -5 2 1 1.66 77.35 19.76 o -4 2 1 5445.00 5490.35 112.29 o -3 2 1 16.38 14.51 16.13 o -2 2 1 138.93 391.12 32.14 o -1 2 1 4638.01 3660.14 48.30 o 0 2 1 5253.40 5442.71 78.59 o 2 2 1 4209.82 4474.36 120.55 o 3 2 1 2533.83 3189.91 72.28 o 4 2 1 2764.39 3434.37 66.59 o 5 2 1 2675.47 3035.25 74.17 o 6 2 1 478.32 585.47 44.57 o 7 2 1 261.39 202.88 32.88 o 8 2 1 1924.38 1871.96 95.64 o 9 2 1 134.34 125.13 60.37 o 10 2 1 72.48 123.94 83.14 o 11 2 1 20.33 114.12 48.77 o 12 2 1 491.15 192.56 215.39 o -12 3 1 306.61 373.97 160.08 o -11 3 1 348.40 343.23 73.09 o -10 3 1 900.86 999.23 103.51 o -9 3 1 157.60 140.32 40.25 o -8 3 1 41.60 95.05 24.96 o -7 3 1 6830.41 6799.01 110.04 o -6 3 1 864.08 725.17 40.46 o -5 3 1 14297.67 15063.07 176.68 o -4 3 1 1518.73 1593.29 58.58 o -3 3 1 12747.84 14082.71 108.18 o -2 3 1 4415.21 3192.48 62.67 o -1 3 1 20988.91 22883.83 133.73 o 0 3 1 298.20 257.12 27.97 o 2 3 1 1806.63 2360.22 59.68 o 3 3 1 596.98 630.07 61.61 o 4 3 1 1649.54 1380.16 50.70 o 5 3 1 43.52 64.87 27.16 o 6 3 1 1230.01 1240.94 58.13 o 7 3 1 211.75 151.85 28.30 o 8 3 1 937.88 1008.49 68.52 o 9 3 1 1102.51 1188.81 137.40 o 10 3 1 1058.76 1447.85 198.45 o 11 3 1 43.85 134.51 49.38 o -12 4 1 0.11 82.61 93.00 o -11 4 1 484.76 818.72 95.42 o -10 4 1 372.18 334.70 65.88 o -9 4 1 2970.63 3520.56 137.10 o -8 4 1 405.52 297.08 49.71 o -7 4 1 245.60 243.69 37.84 o -6 4 1 559.76 461.51 38.75 o -5 4 1 3.55 42.42 23.18 o -4 4 1 416.24 267.82 23.60 o -3 4 1 5098.45 5084.25 130.84 o -2 4 1 5408.93 5470.83 98.14 o -1 4 1 12650.52 11430.59 119.77 o 0 4 1 1397.20 2385.96 55.07 o 1 4 1 4201.96 3464.47 59.15 o 2 4 1 5.91 23.69 15.15 o 3 4 1 7383.63 6843.40 118.39 o 4 4 1 205.68 431.58 38.95 o 5 4 1 6864.41 6740.12 121.45 o 6 4 1 277.38 187.87 30.90 o 7 4 1 1782.54 2059.24 75.10 o 8 4 1 8.63 37.18 41.52 o 9 4 1 2532.31 2915.58 409.95 o 10 4 1 263.65 95.44 42.81 o 11 4 1 760.30 450.67 297.42 o -11 5 1 122.86 235.55 116.27 o -10 5 1 212.05 184.66 53.53 o -9 5 1 1421.18 1536.31 87.13 o -8 5 1 1895.37 2133.51 94.15 o -7 5 1 962.53 1074.56 57.82 o -6 5 1 101.41 63.57 27.30 o -5 5 1 4748.82 4984.44 101.02 o -4 5 1 475.72 627.54 34.76 o -3 5 1 515.48 927.53 37.55 o -2 5 1 15141.71 17138.12 124.67 o -1 5 1 4412.40 3559.97 61.69 o 0 5 1 16978.48 16345.07 144.95 o 1 5 1 2105.33 1510.45 50.59 o 2 5 1 9975.45 10025.59 170.33 o 3 5 1 9.64 24.09 14.97 o 5 5 1 110.85 73.34 18.10 o 6 5 1 2772.70 2817.00 126.36 o 7 5 1 220.72 216.33 34.08 o 8 5 1 875.68 578.25 68.17 o 9 5 1 1515.98 1946.20 267.73 o 10 5 1 1593.99 -11.34 73.76 o 11 5 1 238.30 148.66 122.27 o -11 6 1 2.13 56.90 37.83 o -10 6 1 262.65 367.10 77.36 o -9 6 1 417.16 342.72 50.14 o -8 6 1 118.30 160.67 27.36 o -7 6 1 306.77 294.61 43.62 o -6 6 1 9354.16 10014.89 195.77 o -5 6 1 14.28 76.79 21.58 o -4 6 1 12878.67 12624.57 150.59 o -3 6 1 4.88 26.80 20.85 o -2 6 1 19028.12 19414.65 217.34 o -1 6 1 2713.33 3795.96 62.63 o 0 6 1 11866.69 10528.58 118.20 o 1 6 1 17875.10 19619.85 231.78 o 2 6 1 49.79 54.38 16.41 o 3 6 1 774.52 890.08 47.75 o 4 6 1 7.60 35.95 21.83 o 5 6 1 444.34 356.65 37.55 o 6 6 1 278.08 335.50 36.78 o 7 6 1 181.11 144.88 28.00 o 8 6 1 1083.52 1292.35 103.87 o 9 6 1 318.64 162.15 75.04 o 10 6 1 263.70 178.53 107.47 o 11 6 1 158.48 88.28 56.77 o -11 7 1 405.60 278.03 97.15 o -10 7 1 449.33 313.37 106.47 o -9 7 1 717.13 845.59 81.71 o -8 7 1 13.96 71.52 28.52 o -7 7 1 5814.06 6529.75 174.21 o -6 7 1 675.01 903.71 51.00 o -5 7 1 7937.70 8048.58 124.37 o -4 7 1 930.78 1077.01 47.92 o -3 7 1 8376.40 8434.23 116.23 o -2 7 1 2.55 72.19 14.37 o -1 7 1 8490.24 8282.65 134.67 o 0 7 1 479.90 331.89 26.49 o 1 7 1 704.23 509.88 37.66 o 2 7 1 524.12 462.51 37.87 o 3 7 1 49.74 148.90 21.13 o 4 7 1 1698.18 1575.24 74.99 o 5 7 1 14.12 65.59 19.80 o 6 7 1 49.91 126.06 33.63 o 7 7 1 175.72 192.60 38.69 o 8 7 1 541.52 441.17 78.15 o 9 7 1 51.63 125.32 44.71 o 10 7 1 6.48 131.48 53.48 o -10 8 1 1106.93 595.13 186.09 o -9 8 1 687.66 663.99 127.40 o -8 8 1 696.35 585.59 67.41 o -7 8 1 1688.98 2017.96 87.39 o -6 8 1 1894.54 1684.90 69.01 o -5 8 1 709.33 1167.69 62.29 o -4 8 1 2722.16 3027.17 83.80 o -3 8 1 502.36 485.07 49.47 o -2 8 1 3967.43 3927.03 66.12 o -1 8 1 4096.27 3140.06 96.22 o 0 8 1 492.35 434.14 39.68 o 1 8 1 4131.63 4023.48 72.39 o 2 8 1 1475.45 1161.35 54.61 o 3 8 1 6947.47 6863.67 137.26 o 4 8 1 1343.66 1221.36 79.58 o 5 8 1 2555.47 3224.95 141.32 o 6 8 1 0.05 83.32 28.14 o 7 8 1 30.53 105.49 23.19 o 8 8 1 98.13 8.91 43.27 o 9 8 1 237.02 277.05 67.54 o 10 8 1 76.75 73.80 48.62 o -10 9 1 293.74 211.57 117.58 o -9 9 1 97.86 90.46 28.73 o -8 9 1 100.45 240.57 61.45 o -7 9 1 747.08 408.35 105.93 o -6 9 1 27.21 109.51 31.48 o -5 9 1 52.47 55.26 33.02 o -4 9 1 411.35 318.95 32.24 o -3 9 1 0.05 96.10 24.02 o -2 9 1 1194.39 880.68 49.12 o -1 9 1 1631.20 1567.96 56.70 o 0 9 1 2044.65 1781.37 66.61 o 1 9 1 196.45 341.75 35.15 o 2 9 1 3220.22 3722.72 79.21 o 3 9 1 1947.79 1992.16 69.76 o 4 9 1 2897.37 3066.36 143.24 o 5 9 1 393.23 331.38 55.66 o 6 9 1 2466.16 2890.31 209.00 o 7 9 1 215.24 108.63 54.82 o 8 9 1 818.57 840.63 114.23 o 9 9 1 240.76 130.85 41.76 o -9 10 1 20.13 73.13 41.15 o -8 10 1 332.90 212.92 107.07 o -7 10 1 221.64 77.86 22.84 o -6 10 1 527.61 483.71 120.11 o -5 10 1 859.87 699.26 53.92 o -4 10 1 1953.99 1825.70 72.44 o -3 10 1 590.33 495.24 39.88 o -2 10 1 1860.90 2313.38 100.98 o -1 10 1 86.98 135.16 37.30 o 0 10 1 731.71 696.22 55.78 o 1 10 1 1178.62 1288.71 54.84 o 2 10 1 39.80 118.07 26.37 o 3 10 1 6.18 82.74 26.61 o 4 10 1 242.87 240.80 42.60 o 5 10 1 113.22 115.97 35.36 o 6 10 1 2.95 97.06 34.16 o 7 10 1 1098.03 1424.19 146.95 o 8 10 1 625.93 902.72 164.04 o 9 10 1 1265.44 1155.20 249.78 o -9 11 1 902.62 520.89 375.30 o -8 11 1 215.87 185.52 58.26 o -7 11 1 664.22 661.35 83.23 o -6 11 1 144.42 95.06 28.81 o -5 11 1 868.19 1014.69 63.28 o -4 11 1 719.08 578.55 68.64 o -3 11 1 514.67 887.52 63.81 o -2 11 1 868.57 1030.05 63.36 o -1 11 1 28.90 118.96 36.04 o 0 11 1 107.48 128.05 43.97 o 1 11 1 2708.29 2781.47 100.38 o 2 11 1 163.91 223.97 29.67 o 3 11 1 517.32 465.24 39.22 o 4 11 1 5.82 153.69 33.50 o 5 11 1 107.50 65.94 42.28 o 6 11 1 256.29 107.08 85.25 o 7 11 1 108.05 175.73 66.74 o 8 11 1 299.59 245.04 132.66 o -8 12 1 792.47 211.68 411.37 o -7 12 1 9.34 68.22 26.36 o -6 12 1 616.96 795.74 66.36 o -5 12 1 0.17 85.15 23.14 o -4 12 1 524.95 452.49 102.31 o -3 12 1 3.77 118.41 32.45 o -2 12 1 1775.14 1863.96 94.59 o -1 12 1 108.86 120.64 33.00 o 0 12 1 115.56 116.87 30.16 o 1 12 1 225.04 99.71 33.64 o 2 12 1 348.09 300.46 40.89 o 3 12 1 561.91 816.24 70.08 o 4 12 1 523.87 263.86 51.36 o 5 12 1 96.62 234.50 47.21 o 6 12 1 35.86 100.72 35.89 o 7 12 1 141.88 190.02 59.64 o -7 13 1 218.17 97.12 51.99 o -6 13 1 36.09 8.19 33.88 o -5 13 1 11.94 115.30 36.31 o -4 13 1 83.03 143.61 31.74 o -3 13 1 73.74 141.17 35.65 o -2 13 1 293.20 201.41 38.21 o -1 13 1 2.40 126.07 28.04 o 0 13 1 367.18 432.39 68.06 o 1 13 1 362.94 181.30 41.06 o 2 13 1 591.32 920.34 128.12 o 3 13 1 619.26 632.66 102.23 o 4 13 1 798.48 998.28 119.09 o 5 13 1 8.28 201.75 57.76 o 6 13 1 916.95 1605.34 291.35 o -5 14 1 22.05 106.10 59.78 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