#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:40:40 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181078 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/58/2215814.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_2215814_Fobs loop_ _publ_author_name 'Jones, Peter G.' 'Fern\'andez-Rodr\'iguez, Mar\'ia J.' 'Mart\'inez-Mart\'inez, Antonio J.' _publ_section_title ; (SP-4-2)-(4,4'-Di-tert-butyl-2,2'-bipyridine-\k^2^N,N')diiodidopalladium(II) ; _journal_coeditor_code BT2547 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2758 _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 100.290 _cell_angle_gamma 90.000 _cell_length_a 7.7201 _cell_length_b 19.4695 _cell_length_c 13.4120 _exptl_crystal_F_000 1192.00 _reflns_d_resolution_high 0.7400 _cod_data_source_file bt2547Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ascend in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 468.22 _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 1 0 0 323.75 137.66 12.49 o 2 0 0 219233.91 245353.59 2075.68 o 3 0 0 335.20 330.56 21.51 o 4 0 0 1215.56 445.73 25.84 o 5 0 0 2430.49 1995.41 50.12 o 6 0 0 5550.67 5181.30 88.32 o 7 0 0 1.63 -40.53 40.53 o 8 0 0 1044.01 959.59 150.90 o 9 0 0 1577.58 1099.14 184.15 o 10 0 0 3543.46 3814.84 226.93 o 1 1 0 49283.91 46737.70 277.26 o 2 1 0 30138.40 32677.68 200.99 o 3 1 0 79.25 289.83 14.96 o 4 1 0 2001.16 2830.13 37.44 o 5 1 0 5986.36 5059.54 56.78 o 6 1 0 611.37 513.46 25.20 o 7 1 0 10.06 -30.26 30.26 o 8 1 0 134.28 171.44 67.94 o 9 1 0 1661.34 1817.37 115.65 o 10 1 0 253.46 -1.87 82.22 o 0 2 0 21527.34 28818.82 210.23 o 1 2 0 8100.79 6188.96 38.78 o 2 2 0 42529.29 49887.79 295.83 o 3 2 0 22273.22 18623.49 132.87 o 4 2 0 25554.07 26837.70 181.03 o 5 2 0 1026.83 1008.00 26.08 o 6 2 0 1967.06 2083.45 38.90 o 7 2 0 6175.17 5969.80 126.34 o 8 2 0 21.65 64.78 63.49 o 9 2 0 680.69 814.88 115.06 o 10 2 0 64.74 -77.96 77.96 o 1 3 0 99927.91 114343.04 602.85 o 2 3 0 35113.09 29351.32 165.91 o 3 3 0 18696.93 19772.39 141.32 o 4 3 0 9079.92 7602.99 70.97 o 5 3 0 2164.79 2525.36 38.27 o 6 3 0 2488.76 2415.95 42.27 o 7 3 0 91.88 62.92 43.09 o 8 3 0 4091.56 4271.23 201.40 o 9 3 0 710.50 356.69 83.42 o 10 3 0 686.67 654.37 101.89 o 0 4 0 262.79 82.42 13.74 o 1 4 0 2976.54 2326.53 22.12 o 2 4 0 1827.93 1672.16 21.62 o 3 4 0 12124.39 11527.39 88.26 o 4 4 0 367.58 341.49 19.76 o 5 4 0 282.19 297.48 18.99 o 6 4 0 13.82 33.71 18.50 o 7 4 0 314.09 401.26 57.81 o 8 4 0 25.11 -64.17 67.63 o 9 4 0 33.16 -11.97 70.40 o 10 4 0 442.89 267.10 97.68 o 1 5 0 26045.35 27374.44 151.96 o 2 5 0 6730.55 6599.33 50.11 o 3 5 0 8185.90 9207.27 68.06 o 4 5 0 1434.90 1195.09 24.91 o 5 5 0 566.71 831.78 27.81 o 6 5 0 967.52 1006.23 31.06 o 7 5 0 175.86 129.65 59.79 o 8 5 0 984.47 934.08 88.02 o 9 5 0 903.79 693.61 92.07 o 10 5 0 255.34 218.27 89.08 o 0 6 0 101665.16 110785.07 846.19 o 1 6 0 12245.12 11607.37 74.34 o 2 6 0 30424.29 31609.76 190.71 o 3 6 0 32307.63 30995.60 196.53 o 4 6 0 4741.99 5433.76 54.70 o 5 6 0 1292.77 1366.12 32.46 o 6 6 0 1.55 25.15 18.77 o 7 6 0 2033.60 1969.09 102.95 o 8 6 0 456.91 280.90 145.92 o 9 6 0 974.08 1177.03 112.30 o 1 7 0 121.93 186.07 12.74 o 2 7 0 15142.44 14482.06 95.24 o 3 7 0 3913.76 3572.06 41.89 o 4 7 0 3662.32 3661.09 44.34 o 5 7 0 1457.57 1529.97 33.02 o 6 7 0 577.46 539.65 28.42 o 7 7 0 227.84 208.65 62.78 o 8 7 0 353.39 360.44 85.44 o 9 7 0 156.87 173.20 124.51 o 0 8 0 101945.88 102448.59 849.89 o 1 8 0 1078.72 1162.94 21.13 o 2 8 0 20621.24 21462.52 136.00 o 3 8 0 20.44 28.47 12.68 o 4 8 0 770.17 509.32 20.82 o 5 8 0 1023.43 1057.18 30.19 o 6 8 0 152.29 141.94 26.18 o 7 8 0 162.30 130.00 75.35 o 8 8 0 2042.16 1792.64 110.67 o 9 8 0 310.91 266.09 137.65 o 1 9 0 143399.52 147405.98 848.37 o 2 9 0 5.51 55.66 12.95 o 3 9 0 4154.89 5175.02 49.61 o 4 9 0 4477.38 4431.07 51.42 o 5 9 0 3125.77 2780.00 51.62 o 6 9 0 1740.52 1693.82 51.49 o 7 9 0 64.43 -98.06 99.69 o 8 9 0 139.21 110.96 108.38 o 9 9 0 3351.63 3461.83 154.86 o 0 10 0 13081.67 9773.69 105.67 o 1 10 0 5440.31 5278.49 48.28 o 2 10 0 429.73 344.74 17.82 o 3 10 0 6769.84 7055.66 61.12 o 4 10 0 6396.03 5821.57 61.57 o 5 10 0 516.21 413.33 26.01 o 6 10 0 1404.42 1565.87 75.17 o 7 10 0 1495.30 1374.08 95.01 o 8 10 0 262.19 310.24 77.80 o 9 10 0 63.05 -18.18 90.35 o 1 11 0 5475.78 6423.49 55.52 o 2 11 0 23255.99 21191.28 138.31 o 3 11 0 16398.52 16876.30 122.78 o 4 11 0 4797.78 4755.48 56.96 o 5 11 0 12463.92 12611.64 116.65 o 6 11 0 2033.87 1904.33 116.43 o 7 11 0 1105.89 1025.23 90.96 o 8 11 0 1704.13 1951.49 152.73 o 9 11 0 316.48 414.19 126.24 o 0 12 0 8895.91 10461.41 115.50 o 1 12 0 12237.34 11296.29 84.53 o 2 12 0 9473.17 9803.09 76.62 o 3 12 0 34326.56 32909.80 222.09 o 4 12 0 6312.44 6411.20 71.83 o 5 12 0 924.85 1014.45 40.69 o 6 12 0 576.41 899.33 82.41 o 7 12 0 4036.59 4289.39 159.26 o 8 12 0 220.28 50.29 74.28 o 9 12 0 2553.42 2732.81 171.42 o 1 13 0 4180.40 4381.39 46.05 o 2 13 0 4146.03 3752.09 44.82 o 3 13 0 49.65 129.14 17.25 o 4 13 0 1153.39 1031.77 32.52 o 5 13 0 510.27 439.19 45.12 o 6 13 0 33.25 -24.07 57.64 o 7 13 0 8.61 82.04 68.35 o 8 13 0 198.72 149.11 84.24 o 0 14 0 31530.42 30858.55 296.33 o 1 14 0 510.80 673.95 23.14 o 2 14 0 9696.26 9833.58 81.48 o 3 14 0 1402.24 1450.52 31.80 o 4 14 0 1062.23 1166.58 34.90 o 5 14 0 1.72 -35.40 53.82 o 6 14 0 524.54 506.56 76.58 o 7 14 0 814.18 826.11 92.61 o 8 14 0 2199.91 1960.31 127.22 o 1 15 0 12425.21 12321.55 100.97 o 2 15 0 6887.09 6979.92 70.62 o 3 15 0 5296.84 5378.62 60.48 o 4 15 0 5602.44 5619.18 83.68 o 5 15 0 857.88 889.82 73.67 o 6 15 0 0.55 109.12 63.53 o 7 15 0 385.75 263.29 77.65 o 8 15 0 268.10 352.88 102.35 o 0 16 0 5010.10 5504.56 91.80 o 1 16 0 922.20 1032.43 31.29 o 2 16 0 1825.48 2104.61 41.20 o 3 16 0 1023.36 1135.10 36.47 o 4 16 0 40.13 65.63 33.44 o 5 16 0 147.12 149.88 52.30 o 6 16 0 360.00 266.23 69.45 o 7 16 0 7.15 56.67 65.17 o 8 16 0 817.75 828.64 114.22 o 1 17 0 24504.71 24718.13 189.46 o 2 17 0 150.54 172.01 24.44 o 3 17 0 1691.59 1691.06 52.12 o 4 17 0 274.26 341.43 46.43 o 5 17 0 172.51 105.32 53.25 o 6 17 0 350.74 269.13 81.89 o 7 17 0 1103.18 943.57 102.71 o 0 18 0 19476.12 19302.51 238.52 o 1 18 0 37.52 92.08 26.08 o 2 18 0 4231.32 4132.97 84.71 o 3 18 0 738.46 691.13 63.78 o 4 18 0 957.58 1178.81 73.16 o 5 18 0 1011.94 933.79 80.10 o 6 18 0 407.71 480.62 70.53 o 7 18 0 41.17 -40.89 101.45 o 1 19 0 246.73 297.95 41.40 o 2 19 0 2949.20 3029.81 84.98 o 3 19 0 2506.18 2391.16 89.48 o 4 19 0 78.38 79.91 50.40 o 5 19 0 2938.59 2939.84 130.85 o 6 19 0 1496.14 1350.85 99.88 o 7 19 0 352.16 334.37 81.01 o 0 20 0 2838.81 2738.29 115.96 o 1 20 0 2763.37 2898.48 82.68 o 2 20 0 3270.96 3184.97 101.84 o 3 20 0 6274.42 6627.45 177.75 o 4 20 0 4891.30 4757.31 168.06 o 5 20 0 80.29 75.64 63.49 o 6 20 0 1070.90 901.11 115.75 o 1 21 0 187.28 232.37 46.03 o 2 21 0 6101.60 6268.61 203.50 o 3 21 0 1807.88 1721.91 128.60 o 4 21 0 2049.59 2417.28 125.77 o 5 21 0 1164.60 966.78 128.73 o 6 21 0 498.38 458.01 228.18 o 0 22 0 5074.43 5060.35 166.58 o 1 22 0 264.87 283.51 53.51 o 2 22 0 1493.94 1505.43 96.66 o 3 22 0 221.94 304.89 71.58 o 4 22 0 3.11 112.15 81.36 o 5 22 0 18.90 66.62 95.13 o 1 23 0 8015.23 7757.28 250.34 o 2 23 0 142.01 187.59 70.15 o 3 23 0 1095.71 978.02 106.41 o 4 23 0 11.77 101.31 78.40 o 0 24 0 4070.22 4356.60 243.67 o 1 24 0 30.35 155.49 67.74 o 2 24 0 1956.74 1800.97 170.04 o 3 24 0 103.74 19.69 74.21 o 4 24 0 149.93 -62.13 94.05 o 1 25 0 1552.57 1276.97 172.25 o 2 25 0 0.11 -105.27 106.63 o 3 25 0 640.27 529.77 138.61 o 0 26 0 8724.81 8225.41 518.42 o 1 26 0 143.93 81.38 124.02 o -10 1 1 2734.54 2723.23 139.85 o -9 1 1 2119.91 2376.19 122.48 o -8 1 1 5816.60 5792.62 165.90 o -7 1 1 375.45 316.79 32.61 o -6 1 1 812.45 814.80 29.27 o -5 1 1 2219.18 1727.62 32.71 o -4 1 1 1400.83 1134.68 24.69 o -3 1 1 182.84 124.05 12.50 o -1 1 1 28560.68 28898.42 159.09 o 0 1 1 35619.20 44844.32 254.50 o 1 1 1 51325.46 49389.27 264.16 o 2 1 1 121577.42 141837.97 805.90 o 3 1 1 10325.92 10585.86 81.15 o 4 1 1 50926.02 55589.12 391.23 o 5 1 1 1501.98 1294.92 31.22 o 6 1 1 12105.27 12286.33 110.63 o 7 1 1 109.03 173.25 68.64 o 8 1 1 425.61 453.74 76.87 o 9 1 1 1204.81 1021.43 100.19 o 10 1 1 2.73 -104.22 114.37 o -10 2 1 1335.31 1616.61 120.41 o -9 2 1 4114.96 3944.17 229.23 o -8 2 1 1445.89 1570.78 131.10 o -7 2 1 2048.86 1883.27 51.18 o -6 2 1 128.06 72.07 16.79 o -5 2 1 593.13 464.97 20.80 o -4 2 1 13468.64 12103.97 93.19 o -3 2 1 23.15 263.17 14.20 o -2 2 1 479.14 678.65 14.74 o -1 2 1 3041.76 3951.62 26.00 o 0 2 1 58509.65 55060.19 294.31 o 1 2 1 10598.51 11832.58 70.73 o 2 2 1 98996.97 104311.38 606.83 o 3 2 1 8812.23 9273.68 75.72 o 4 2 1 7166.21 9626.90 79.49 o 5 2 1 11352.91 11412.51 97.20 o 6 2 1 533.01 395.92 24.78 o 7 2 1 3282.28 3167.39 126.03 o 8 2 1 304.21 208.70 70.82 o 9 2 1 1.02 58.31 105.08 o 10 2 1 1366.88 1380.53 200.36 o -10 3 1 120.67 78.31 89.49 o -9 3 1 163.12 140.08 83.37 o -8 3 1 109.68 140.73 88.71 o -7 3 1 271.77 186.63 34.46 o -6 3 1 3694.58 3763.19 52.37 o -5 3 1 2778.41 2771.02 39.28 o -4 3 1 699.18 680.11 20.94 o -3 3 1 6882.26 6090.96 51.89 o -2 3 1 15984.04 15255.75 95.32 o -1 3 1 2379.18 2620.06 20.24 o 0 3 1 5713.58 5140.71 33.32 o 1 3 1 28747.21 28764.09 162.68 o 2 3 1 12305.77 12553.88 79.53 o 3 3 1 295.99 387.26 16.66 o 4 3 1 17145.46 18120.16 130.97 o 5 3 1 4407.34 4262.64 50.65 o 6 3 1 977.82 1162.72 32.60 o 7 3 1 840.67 1120.50 86.60 o 8 3 1 36.78 74.41 65.69 o 9 3 1 2.93 -62.11 69.66 o 10 3 1 24.45 -119.98 119.98 o -10 4 1 782.92 617.44 102.60 o -9 4 1 2641.93 2780.08 173.13 o -8 4 1 243.15 221.03 70.16 o -7 4 1 14446.49 14293.69 177.43 o -6 4 1 391.45 302.84 26.74 o -5 4 1 8284.84 7684.36 72.16 o -4 4 1 6813.63 7459.64 64.74 o -3 4 1 5668.98 4411.06 42.62 o -2 4 1 27435.33 27484.35 151.18 o -1 4 1 39647.16 34518.93 186.51 o 0 4 1 2678.23 2714.86 24.57 o 1 4 1 20083.90 22294.79 129.62 o 2 4 1 11804.31 13606.52 85.40 o 3 4 1 128171.55 127124.70 832.60 o 4 4 1 14553.81 15368.62 117.93 o 5 4 1 26508.53 26874.07 189.84 o 6 4 1 4827.88 4972.49 60.10 o 7 4 1 21.78 64.81 54.44 o 8 4 1 452.66 425.17 76.33 o 9 4 1 738.82 897.80 98.25 o 10 4 1 559.42 112.40 241.89 o -10 5 1 1108.67 952.46 109.45 o -9 5 1 33.57 -76.23 76.23 o -8 5 1 7751.90 7557.78 191.36 o -7 5 1 686.90 650.56 58.74 o -6 5 1 14976.39 14800.81 123.46 o -5 5 1 844.81 1055.21 27.73 o -4 5 1 240.37 354.05 18.36 o -3 5 1 14423.97 13712.87 98.93 o -2 5 1 32159.11 26331.50 153.82 o -1 5 1 16677.94 17448.44 102.96 o 0 5 1 1173.19 480.97 11.83 o 1 5 1 1099.40 1494.89 18.96 o 2 5 1 65087.24 63496.82 367.69 o 3 5 1 12841.79 14533.79 101.01 o 4 5 1 44659.68 42090.46 269.20 o 5 5 1 7455.66 7675.81 77.25 o 6 5 1 1019.79 1101.12 31.42 o 7 5 1 361.14 494.51 73.79 o 8 5 1 1861.28 1806.33 110.11 o 9 5 1 30.06 34.33 81.39 o -10 6 1 393.30 341.80 138.62 o -9 6 1 662.36 779.81 154.21 o -8 6 1 1300.82 1561.85 100.38 o -7 6 1 130.52 178.48 69.48 o -6 6 1 0.03 19.35 20.27 o -5 6 1 1010.32 841.64 26.02 o -4 6 1 10708.23 9846.92 80.41 o -3 6 1 5414.04 5338.17 57.18 o -2 6 1 1186.73 951.55 23.81 o -1 6 1 30999.97 30495.55 170.46 o 0 6 1 34745.84 34595.85 197.47 o 1 6 1 1032.55 1370.25 20.19 o 2 6 1 19050.14 18328.37 117.35 o 3 6 1 9765.18 8758.83 67.20 o 4 6 1 788.31 622.19 19.74 o 5 6 1 12.95 36.18 15.41 o 6 6 1 2358.33 2265.61 43.88 o 7 6 1 2471.61 2647.23 119.00 o 8 6 1 525.69 466.12 80.32 o 9 6 1 589.49 531.85 145.59 o -9 7 1 2692.27 2906.85 140.48 o -8 7 1 6154.51 5903.48 177.92 o -7 7 1 636.16 632.36 88.10 o -6 7 1 1027.71 1111.44 33.12 o -5 7 1 4490.04 3833.38 48.99 o -4 7 1 24.04 255.87 16.50 o -3 7 1 645.22 213.14 16.34 o -2 7 1 6346.12 7453.24 57.72 o -1 7 1 47932.12 48631.89 283.41 o 0 7 1 3435.25 3142.57 31.98 o 1 7 1 125615.87 123781.54 719.99 o 2 7 1 11496.23 12650.86 86.34 o 3 7 1 24279.33 25933.80 172.44 o 4 7 1 8947.74 9303.65 77.64 o 5 7 1 2039.45 1602.35 32.04 o 6 7 1 6989.03 6734.77 83.47 o 7 7 1 496.48 656.86 77.53 o 8 7 1 937.60 778.04 88.55 o 9 7 1 953.08 693.99 97.96 o -9 8 1 1990.59 2167.47 130.12 o -8 8 1 401.50 511.83 81.12 o -7 8 1 679.96 750.07 86.31 o -6 8 1 118.60 66.65 22.43 o -5 8 1 438.87 422.82 23.25 o -4 8 1 3636.54 2928.28 43.94 o -3 8 1 71.37 239.87 15.32 o -2 8 1 3863.80 4709.47 43.30 o -1 8 1 7717.89 8634.85 64.29 o 0 8 1 54717.75 53995.07 307.63 o 1 8 1 15444.57 17810.75 120.42 o 2 8 1 29659.02 28339.90 171.25 o 3 8 1 4567.50 5002.67 50.74 o 4 8 1 5.47 76.44 16.23 o 5 8 1 4213.10 4112.55 55.04 o 6 8 1 3701.33 3556.81 68.33 o 7 8 1 1342.23 1390.91 94.70 o 8 8 1 44.95 119.73 81.23 o 9 8 1 15.90 31.34 78.64 o -9 9 1 154.83 147.20 80.56 o -8 9 1 1010.01 1113.89 100.52 o -7 9 1 265.82 346.09 70.21 o -6 9 1 1451.75 1501.43 49.50 o -5 9 1 1557.45 1583.90 56.15 o -4 9 1 276.13 308.95 20.04 o -3 9 1 3562.82 3784.34 40.69 o -2 9 1 590.87 441.27 17.28 o -1 9 1 6484.57 7976.51 64.34 o 0 9 1 318.22 609.88 17.75 o 1 9 1 694.81 1142.40 22.05 o 2 9 1 4483.64 4549.31 44.03 o 3 9 1 212.50 257.61 17.12 o 4 9 1 3890.58 3793.94 47.73 o 5 9 1 91.48 114.39 20.84 o 6 9 1 654.86 665.53 53.89 o 7 9 1 249.78 301.81 70.01 o 8 9 1 0.07 -64.95 64.95 o 9 9 1 385.14 287.34 108.82 o -9 10 1 2731.16 2897.95 210.41 o -8 10 1 434.70 559.68 84.28 o -7 10 1 6744.18 6735.07 184.92 o -6 10 1 77.82 53.87 32.74 o -5 10 1 2439.77 2704.72 50.46 o -4 10 1 12.82 29.14 17.10 o -3 10 1 460.52 1043.04 23.17 o -2 10 1 12434.08 13344.20 95.69 o -1 10 1 83.60 539.45 18.40 o 0 10 1 34667.98 35070.05 225.13 o 1 10 1 9158.30 10006.09 79.70 o 2 10 1 26241.62 27086.32 174.63 o 3 10 1 29718.04 29518.88 195.09 o 4 10 1 1205.58 1595.39 31.58 o 5 10 1 15300.06 15236.04 130.07 o 6 10 1 149.67 242.15 63.14 o 7 10 1 2613.57 2281.29 115.28 o 8 10 1 58.97 -67.13 67.13 o 9 10 1 16.20 -88.15 88.15 o -9 11 1 3.94 134.92 134.53 o -8 11 1 1058.41 1129.60 100.67 o -7 11 1 305.29 252.23 71.75 o -6 11 1 25.78 -19.78 44.21 o -5 11 1 2565.96 2590.56 57.10 o -4 11 1 39.29 -17.33 17.33 o -3 11 1 1499.19 1676.55 28.74 o -2 11 1 516.98 974.03 21.98 o 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