#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/00/2210094.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_2210094_Fobs loop_ _publ_author_name 'Berdugo, Erick' 'Tiekink, Edward R. T.' _publ_section_title ; (2,2'-Bipyridyl)bis(O,O'-diisobutyl dithiophosphato-\k^2^S,S')nickel(II) ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2218 _journal_page_last m2220 _journal_volume 62 _journal_year 2006 _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 103.954 _cell_angle_gamma 90.000 _cell_length_a 12.1018 _cell_length_b 18.5257 _cell_length_c 15.3069 _exptl_crystal_F_000 1472.00 _reflns_d_resolution_high 0.7965 _[local]_cod_data_source_file bi2049Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 303.31 _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 0 129.32 110.60 9.91 o 4 0 0 390.83 456.20 14.64 o 6 0 0 4813.19 4712.87 60.51 o 8 0 0 4288.35 3834.39 54.32 o 10 0 0 5853.21 5993.50 87.31 o 12 0 0 373.47 277.34 37.04 o 14 0 0 174.57 224.25 61.60 o 2 1 0 498.35 500.89 6.47 o 3 1 0 2600.88 2854.51 28.70 o 4 1 0 0.72 13.16 3.82 o 5 1 0 50.79 55.69 6.01 o 6 1 0 1615.94 1852.10 20.08 o 7 1 0 0.62 20.22 4.18 o 8 1 0 11.96 14.90 4.30 o 9 1 0 21.81 28.61 7.07 o 10 1 0 368.73 311.43 20.39 o 11 1 0 5.57 15.74 4.76 o 12 1 0 27.71 34.88 9.49 o 13 1 0 306.06 286.61 33.44 o 14 1 0 28.47 115.31 29.65 o 1 2 0 4882.50 5023.46 34.09 o 2 2 0 2063.61 2110.68 22.82 o 3 2 0 12.52 40.33 5.18 o 4 2 0 111.15 135.18 6.90 o 5 2 0 1053.28 1034.05 13.08 o 6 2 0 5689.08 5968.89 42.63 o 7 2 0 2681.43 2745.71 29.27 o 8 2 0 3541.01 3125.02 30.88 o 9 2 0 3503.29 3482.56 38.63 o 10 2 0 2024.80 2054.06 24.66 o 11 2 0 354.05 372.24 16.80 o 12 2 0 4618.77 4629.35 77.72 o 13 2 0 26.59 24.70 15.33 o 14 2 0 85.02 52.91 25.24 o 1 3 0 1332.48 1080.01 11.40 o 2 3 0 606.23 740.68 25.01 o 3 3 0 345.02 341.43 7.38 o 4 3 0 426.00 339.97 8.81 o 5 3 0 125.45 179.50 8.08 o 6 3 0 33.96 15.64 5.29 o 7 3 0 889.55 793.91 13.00 o 8 3 0 287.24 278.95 13.92 o 9 3 0 5.65 29.76 5.85 o 10 3 0 67.14 74.43 7.82 o 11 3 0 456.54 462.53 16.11 o 12 3 0 31.76 33.71 7.76 o 13 3 0 0.41 22.54 10.82 o 14 3 0 492.39 255.61 87.03 o 0 4 0 55045.63 55269.14 653.16 o 1 4 0 5833.19 6235.27 46.64 o 2 4 0 40.76 40.64 6.59 o 3 4 0 6117.40 5841.90 31.49 o 4 4 0 277.43 275.32 13.60 o 5 4 0 11432.35 11240.36 55.90 o 6 4 0 14507.43 15203.62 94.33 o 7 4 0 6988.69 6804.99 51.95 o 8 4 0 377.99 292.90 13.59 o 9 4 0 9019.61 9239.84 69.80 o 10 4 0 458.16 486.43 23.29 o 11 4 0 7648.53 8137.39 94.90 o 12 4 0 4058.95 4143.58 99.29 o 13 4 0 1063.84 1135.24 54.82 o 14 4 0 3.04 5.56 17.70 o 1 5 0 622.34 802.88 14.33 o 2 5 0 3970.09 3922.56 30.26 o 3 5 0 10.24 22.22 3.76 o 4 5 0 66.06 70.23 5.99 o 5 5 0 1813.88 1811.68 19.23 o 6 5 0 389.31 371.80 12.30 o 7 5 0 117.13 102.81 7.84 o 8 5 0 535.41 529.34 12.51 o 9 5 0 24.91 41.37 6.69 o 10 5 0 232.57 200.83 13.61 o 11 5 0 248.95 237.03 16.19 o 12 5 0 214.91 202.64 23.22 o 13 5 0 452.11 330.06 31.20 o 14 5 0 10.75 9.28 36.94 o 0 6 0 1096.55 885.84 14.66 o 1 6 0 1321.83 1295.96 14.44 o 2 6 0 307.55 265.11 12.84 o 3 6 0 2502.48 2131.34 22.74 o 4 6 0 4061.58 3997.84 35.95 o 5 6 0 15861.50 15872.29 121.36 o 6 6 0 19481.91 20630.83 141.21 o 7 6 0 20114.49 20573.16 155.76 o 8 6 0 0.98 3.22 4.88 o 9 6 0 3722.49 3785.81 40.21 o 10 6 0 310.20 287.84 15.14 o 11 6 0 5955.00 6416.62 79.07 o 12 6 0 1002.35 1223.63 90.44 o 13 6 0 1523.16 1578.55 50.26 o 14 6 0 282.50 302.25 88.07 o 1 7 0 1160.99 1151.04 13.36 o 2 7 0 1569.47 1363.96 14.33 o 3 7 0 480.11 605.97 13.24 o 4 7 0 15.92 22.29 5.08 o 5 7 0 70.41 52.72 5.89 o 6 7 0 232.03 189.18 10.98 o 7 7 0 482.38 407.44 17.32 o 8 7 0 258.44 279.18 16.32 o 9 7 0 763.71 866.18 20.38 o 10 7 0 420.67 394.50 20.27 o 11 7 0 308.85 293.56 21.72 o 12 7 0 348.74 399.01 33.52 o 13 7 0 264.51 216.24 25.22 o 14 7 0 25.17 40.41 22.02 o 0 8 0 2449.98 2001.08 28.74 o 1 8 0 7515.54 7175.07 43.66 o 2 8 0 384.37 366.24 15.44 o 3 8 0 76.15 44.56 5.48 o 4 8 0 1963.58 1841.57 20.72 o 5 8 0 6345.84 6220.88 45.08 o 6 8 0 372.64 231.74 13.58 o 7 8 0 16780.10 16744.18 140.87 o 8 8 0 3817.54 3970.70 52.06 o 9 8 0 2320.68 2375.80 29.32 o 10 8 0 777.01 822.18 21.94 o 11 8 0 7376.05 7997.01 148.71 o 12 8 0 877.15 1026.13 80.35 o 13 8 0 701.02 730.13 108.99 o 1 9 0 1454.83 1555.26 20.66 o 2 9 0 0.65 20.33 5.62 o 3 9 0 527.36 526.06 15.33 o 4 9 0 90.01 87.43 7.27 o 5 9 0 507.38 489.99 14.91 o 6 9 0 262.83 326.25 16.36 o 7 9 0 180.38 171.75 10.96 o 8 9 0 22.41 24.83 5.69 o 9 9 0 9.04 15.96 5.29 o 10 9 0 566.07 518.61 23.55 o 11 9 0 31.81 29.71 10.22 o 12 9 0 491.77 522.60 44.94 o 13 9 0 0.46 36.93 22.92 o 0 10 0 24836.13 25210.98 304.77 o 1 10 0 25675.05 25645.49 153.18 o 2 10 0 1207.78 1184.26 15.96 o 3 10 0 1117.51 1207.93 18.54 o 4 10 0 44.67 37.43 6.23 o 5 10 0 2480.56 2408.29 24.24 o 6 10 0 291.97 238.43 15.29 o 7 10 0 1480.63 1245.97 22.72 o 8 10 0 2691.86 2769.57 30.10 o 9 10 0 684.16 689.39 26.98 o 10 10 0 1100.61 1244.64 46.19 o 11 10 0 4550.99 4915.77 133.42 o 12 10 0 33.10 24.48 11.91 o 13 10 0 177.83 126.37 27.11 o 1 11 0 453.25 439.95 24.20 o 2 11 0 456.23 471.05 26.04 o 3 11 0 285.77 249.75 13.96 o 4 11 0 1126.40 1080.17 20.99 o 5 11 0 204.88 202.58 12.83 o 6 11 0 598.72 568.87 20.39 o 7 11 0 90.74 76.85 8.81 o 8 11 0 246.02 187.36 13.65 o 9 11 0 12.31 24.44 5.42 o 10 11 0 1.01 23.44 8.31 o 11 11 0 1.00 23.85 13.72 o 12 11 0 2.36 53.82 16.30 o 0 12 0 18186.22 18692.64 181.08 o 1 12 0 23703.34 24236.97 230.12 o 2 12 0 3393.97 3068.73 31.28 o 3 12 0 3274.43 3102.47 29.93 o 4 12 0 5581.26 5617.81 51.48 o 5 12 0 3421.81 3644.53 33.43 o 6 12 0 391.71 415.80 26.10 o 7 12 0 2322.98 2256.26 25.42 o 8 12 0 234.36 266.66 19.97 o 9 12 0 2298.92 2396.66 49.67 o 10 12 0 463.61 466.48 41.00 o 11 12 0 895.96 758.15 81.52 o 12 12 0 281.23 220.94 27.85 o 1 13 0 750.60 834.14 25.42 o 2 13 0 51.47 39.32 6.77 o 3 13 0 274.10 248.90 14.17 o 4 13 0 844.50 742.43 21.25 o 5 13 0 78.15 72.37 8.29 o 6 13 0 4.82 19.55 7.65 o 7 13 0 80.63 74.36 8.14 o 8 13 0 11.03 30.19 7.48 o 9 13 0 9.84 26.02 7.61 o 10 13 0 269.09 259.18 26.19 o 11 13 0 235.41 179.07 29.00 o 12 13 0 82.78 68.89 17.25 o 0 14 0 19957.11 21034.32 342.62 o 1 14 0 1479.74 1581.11 25.86 o 2 14 0 1109.06 1123.81 33.11 o 3 14 0 3533.62 3399.35 35.94 o 4 14 0 4095.02 4116.40 44.21 o 5 14 0 562.94 625.56 24.38 o 6 14 0 2972.81 3108.64 42.77 o 7 14 0 411.88 362.42 26.14 o 8 14 0 155.67 156.90 13.48 o 9 14 0 2747.67 2773.36 71.47 o 10 14 0 49.68 36.13 11.05 o 11 14 0 12.01 34.57 12.64 o 1 15 0 138.74 148.22 10.03 o 2 15 0 56.80 61.94 7.67 o 3 15 0 22.19 21.92 7.55 o 4 15 0 44.59 55.27 11.52 o 5 15 0 818.34 722.83 32.46 o 6 15 0 0.78 22.54 9.49 o 7 15 0 22.17 19.04 8.57 o 8 15 0 483.13 486.95 29.47 o 9 15 0 137.14 158.45 17.09 o 10 15 0 253.79 205.35 28.99 o 11 15 0 1.67 17.82 13.02 o 0 16 0 357.24 364.26 37.44 o 1 16 0 1187.44 1090.24 30.44 o 2 16 0 815.21 841.36 39.18 o 3 16 0 3465.12 3434.50 53.29 o 4 16 0 4392.22 4521.50 75.39 o 5 16 0 5657.96 6028.55 89.48 o 6 16 0 12240.16 13350.63 162.92 o 7 16 0 320.79 321.38 21.07 o 8 16 0 47.77 64.75 14.37 o 9 16 0 15.05 19.04 12.14 o 10 16 0 43.76 47.95 22.39 o 1 17 0 1713.83 1788.60 41.70 o 2 17 0 10.82 23.75 8.81 o 3 17 0 220.28 226.86 17.33 o 4 17 0 52.89 49.11 11.90 o 5 17 0 73.93 52.08 17.60 o 6 17 0 139.58 123.72 14.42 o 7 17 0 51.26 42.48 10.53 o 8 17 0 679.56 742.22 46.50 o 9 17 0 238.35 248.25 31.33 o 10 17 0 729.03 463.54 70.92 o 0 18 0 85.35 109.80 17.86 o 1 18 0 3.47 42.92 13.04 o 2 18 0 3735.09 3873.57 67.30 o 3 18 0 35.15 47.38 10.91 o 4 18 0 2002.99 2111.01 58.22 o 5 18 0 716.07 814.05 48.44 o 6 18 0 7277.89 7831.74 139.73 o 7 18 0 586.12 545.01 53.72 o 8 18 0 10.69 29.45 11.60 o 9 18 0 216.07 216.77 33.42 o 1 19 0 33.53 54.32 12.11 o 2 19 0 0.67 35.05 12.90 o 3 19 0 98.32 146.40 17.76 o 4 19 0 8.39 28.67 13.05 o 5 19 0 52.91 69.69 14.05 o 6 19 0 3.82 15.27 13.49 o 7 19 0 53.58 37.48 12.66 o 8 19 0 57.59 38.02 20.21 o 0 20 0 2285.04 2309.75 67.18 o 1 20 0 3386.92 3431.66 77.32 o 2 20 0 1517.70 1570.61 40.87 o 3 20 0 183.29 226.32 25.59 o 4 20 0 22.37 35.06 11.82 o 5 20 0 41.90 53.20 12.74 o 6 20 0 3727.57 3913.49 91.81 o 7 20 0 936.89 970.80 58.23 o 1 21 0 810.85 837.94 62.71 o 2 21 0 4.24 51.10 11.05 o 3 21 0 225.77 224.99 22.71 o 4 21 0 22.52 41.12 12.80 o 5 21 0 97.80 107.80 19.31 o 6 21 0 62.93 98.54 25.13 o 0 22 0 2773.89 2830.36 89.00 o 1 22 0 2433.64 2546.68 73.66 o 2 22 0 1904.92 2026.21 57.23 o 3 22 0 5.64 30.00 14.25 o 4 22 0 1432.24 1539.81 77.50 o 1 23 0 448.22 405.81 51.46 o 2 23 0 6.56 25.43 16.40 o -13 0 1 294.03 247.87 36.51 o -11 0 1 7370.80 7617.03 132.38 o -9 0 1 17919.13 18823.39 242.36 o -7 0 1 8333.90 8357.48 72.46 o -5 0 1 1762.70 1786.56 40.46 o -3 0 1 46065.38 46897.97 306.86 o 1 0 1 32056.85 35194.66 558.82 o 3 0 1 13074.57 13779.87 94.33 o 5 0 1 11931.41 12262.14 78.39 o 7 0 1 6589.70 6534.84 53.33 o 9 0 1 1980.78 2149.52 39.44 o 11 0 1 82.73 107.17 13.58 o 13 0 1 389.84 383.35 69.69 o -14 1 1 0.15 14.81 30.43 o -13 1 1 63.53 97.12 13.05 o -12 1 1 464.05 387.77 34.95 o -11 1 1 202.29 166.09 12.08 o -10 1 1 5.57 15.93 5.00 o -9 1 1 1668.17 1525.67 22.87 o -8 1 1 861.21 879.47 17.95 o -7 1 1 216.81 271.20 15.09 o -6 1 1 1.03 15.71 5.66 o -5 1 1 4541.76 5079.58 46.66 o -4 1 1 407.24 427.03 9.83 o -3 1 1 209.17 406.86 21.93 o -2 1 1 184.76 235.84 6.17 o 1 1 1 675.12 783.21 6.68 o 2 1 1 754.06 778.91 8.12 o 3 1 1 1500.46 1521.80 16.72 o 4 1 1 925.71 829.18 10.80 o 5 1 1 845.03 699.15 13.66 o 6 1 1 34.94 54.69 7.12 o 7 1 1 996.34 877.11 12.75 o 8 1 1 674.26 595.02 13.55 o 9 1 1 359.01 286.28 14.20 o 10 1 1 34.11 29.57 5.45 o 11 1 1 81.08 106.25 12.53 o 12 1 1 457.86 397.40 41.80 o 13 1 1 43.33 3.82 11.26 o 14 1 1 15.01 29.28 20.83 o -14 2 1 316.92 279.83 52.89 o -13 2 1 442.23 450.82 60.70 o -12 2 1 566.29 587.03 29.56 o -11 2 1 5509.69 5906.09 72.60 o -10 2 1 947.12 868.60 21.29 o -9 2 1 7274.24 7413.25 62.00 o -8 2 1 4.10 17.38 4.42 o -7 2 1 738.78 715.09 13.15 o -6 2 1 7844.02 7512.94 50.11 o -5 2 1 11634.84 11976.23 54.02 o -4 2 1 2583.18 2486.51 24.63 o -3 2 1 22210.91 23321.07 161.25 o -2 2 1 63899.56 65421.64 425.77 o -1 2 1 18030.90 17646.80 95.71 o 0 2 1 394.81 541.62 7.96 o 1 2 1 1120.66 1154.91 9.83 o 2 2 1 49176.45 49496.21 280.51 o 3 2 1 300.27 394.34 6.75 o 4 2 1 595.33 579.59 9.99 o 5 2 1 29884.60 30512.90 165.53 o 6 2 1 8930.72 8990.79 61.45 o 7 2 1 2876.95 2610.22 28.08 o 8 2 1 1773.70 1715.07 18.71 o 9 2 1 5731.21 6114.70 53.36 o 10 2 1 78.28 79.82 6.94 o 11 2 1 565.61 515.53 22.73 o 12 2 1 2770.56 2994.46 39.41 o 13 2 1 2339.24 2308.03 93.86 o 14 2 1 5.90 66.46 25.03 o -14 3 1 13.49 40.75 24.45 o -13 3 1 293.74 326.98 27.84 o -12 3 1 5.68 12.68 6.23 o -11 3 1 0.24 22.25 5.14 o -10 3 1 94.36 68.13 6.84 o -9 3 1 92.75 52.66 7.55 o -8 3 1 943.96 995.45 14.53 o -7 3 1 34.26 25.05 4.69 o -6 3 1 766.50 680.68 11.00 o -5 3 1 0.84 22.44 7.68 o -4 3 1 0.46 4.36 3.25 o -3 3 1 2482.53 2212.94 23.04 o -2 3 1 1705.65 1721.17 39.20 o -1 3 1 210.07 163.59 10.18 o 0 3 1 1975.26 1881.09 17.79 o 1 3 1 4336.71 3806.70 32.79 o 2 3 1 72.92 157.58 15.11 o 3 3 1 29.75 31.15 3.53 o 4 3 1 452.39 579.93 8.11 o 5 3 1 300.59 346.91 9.82 o 6 3 1 366.82 374.46 14.27 o 7 3 1 20.87 12.24 3.66 o 8 3 1 622.61 587.83 13.73 o 9 3 1 802.51 733.60 15.51 o 10 3 1 124.59 121.46 8.87 o 11 3 1 70.39 55.13 7.23 o 12 3 1 18.08 36.47 10.73 o 13 3 1 15.01 17.32 19.68 o 14 3 1 21.07 108.00 62.83 o -14 4 1 160.23 102.20 26.94 o -13 4 1 273.74 221.61 23.15 o -12 4 1 1307.00 1282.06 29.98 o -11 4 1 2885.27 3137.37 43.51 o -10 4 1 249.38 256.41 15.15 o -9 4 1 922.75 979.24 16.26 o -8 4 1 31.05 53.98 5.50 o -7 4 1 118.02 162.00 9.54 o -6 4 1 24544.01 24736.02 169.84 o -5 4 1 10968.37 10820.84 54.69 o -4 4 1 1983.35 1962.19 20.68 o -3 4 1 892.49 776.12 8.58 o -2 4 1 117.37 158.23 11.57 o -1 4 1 737.50 780.61 19.86 o 0 4 1 2872.14 3045.44 32.41 o 1 4 1 7012.71 6835.87 63.11 o 2 4 1 28156.24 27219.30 251.54 o 3 4 1 1399.97 1203.97 16.01 o 4 4 1 2041.47 2363.76 23.28 o 5 4 1 12156.62 11809.92 54.74 o 6 4 1 7447.52 7184.69 46.20 o 7 4 1 4680.10 4711.88 36.64 o 8 4 1 1876.50 1690.97 19.30 o 9 4 1 992.35 978.20 15.98 o 10 4 1 842.95 823.31 18.30 o 11 4 1 1667.97 1686.17 22.25 o 12 4 1 5194.79 5736.67 130.35 o 13 4 1 1217.03 1188.75 83.30 o 14 4 1 204.53 259.77 80.88 o -14 5 1 438.99 358.41 100.51 o -13 5 1 242.43 273.50 28.71 o -12 5 1 462.01 375.27 25.21 o -11 5 1 2.76 10.23 3.63 o -10 5 1 1.29 8.57 3.65 o -9 5 1 0.05 18.84 4.42 o -8 5 1 176.56 242.79 12.61 o -7 5 1 79.15 74.41 6.63 o -6 5 1 473.65 369.97 13.22 o -5 5 1 138.09 113.37 9.49 o -4 5 1 2452.17 2462.31 23.31 o -3 5 1 720.85 735.00 12.34 o -2 5 1 945.05 875.12 11.71 o -1 5 1 700.14 732.02 12.49 o 0 5 1 676.59 694.04 13.37 o 1 5 1 245.90 233.88 15.28 o 2 5 1 2390.92 2015.52 22.93 o 3 5 1 185.67 186.27 9.30 o 4 5 1 749.29 701.99 13.53 o 5 5 1 164.95 218.23 8.91 o 6 5 1 475.54 484.07 10.07 o 7 5 1 4.25 12.25 4.34 o 8 5 1 752.88 664.05 14.99 o 9 5 1 695.78 746.12 14.30 o 10 5 1 284.54 270.74 14.03 o 11 5 1 117.89 82.12 9.74 o 12 5 1 2.49 11.05 14.22 o 13 5 1 468.99 602.03 277.02 o 14 5 1 31.95 22.88 44.82 o -14 6 1 8.85 43.77 25.10 o -13 6 1 38.05 67.01 13.31 o -12 6 1 2867.27 2863.29 56.02 o -11 6 1 78.25 71.58 9.50 o -10 6 1 1081.25 943.48 15.34 o -9 6 1 505.38 444.49 12.80 o -8 6 1 990.58 1165.32 19.67 o -7 6 1 2867.72 2924.99 36.55 o -6 6 1 27797.87 28203.19 153.82 o -5 6 1 14308.92 14271.81 91.00 o -4 6 1 6536.15 7039.85 38.01 o -3 6 1 1691.56 1755.76 19.07 o -2 6 1 2827.57 2748.25 24.56 o -1 6 1 2452.57 2325.43 21.96 o 0 6 1 3507.49 3421.31 28.13 o 1 6 1 2525.68 2225.75 22.13 o 2 6 1 23800.37 23079.68 142.53 o 3 6 1 2612.64 2293.84 24.78 o 4 6 1 5947.98 6541.35 29.80 o 5 6 1 15238.65 15861.34 105.07 o 6 6 1 20094.59 20359.08 126.61 o 7 6 1 1117.69 1246.99 17.63 o 8 6 1 1682.62 1365.83 19.24 o 9 6 1 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