#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208768.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_2208768_Fobs loop_ _publ_author_name 'Li, Mingtian' 'Fu, Xucheng' 'Wang, Chenggang' _publ_section_title ; Triaqua(2,2'-bipyridine)maleatonickel(II) monohydrate ; _journal_coeditor_code XU2010 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m865 _journal_page_last m866 _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 97.734 _cell_angle_gamma 90.000 _cell_length_a 9.4941 _cell_length_b 7.6031 _cell_length_c 23.4083 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.7964 _[local]_cod_data_source_file xu2010Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 051015bm in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 240.63 _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 30411.99 30962.60 1404.58 o 2 0 0 1750.65 2051.98 56.34 o 3 0 0 12058.69 14089.59 293.81 o 4 0 0 9312.38 10696.71 226.84 o 5 0 0 10993.08 12458.10 265.10 o 6 0 0 6410.52 6576.35 184.28 o 7 0 0 8897.80 9072.36 402.14 o 8 0 0 1887.94 1982.40 74.78 o 9 0 0 219.12 221.06 26.58 o 10 0 0 127.73 173.66 26.50 o 11 0 0 12.75 20.07 26.31 o 1 1 0 12326.69 15167.03 238.37 o 2 1 0 2381.74 2749.58 47.58 o 3 1 0 2260.02 2328.43 38.51 o 4 1 0 622.82 631.06 21.62 o 5 1 0 1323.89 1186.47 24.12 o 6 1 0 329.46 440.75 25.39 o 7 1 0 320.29 360.39 19.57 o 8 1 0 354.17 333.09 20.67 o 9 1 0 762.38 746.75 39.02 o 10 1 0 414.82 387.91 30.91 o 11 1 0 154.43 187.91 30.81 o 0 2 0 55366.99 74791.30 1296.06 o 1 2 0 23902.29 31211.97 448.91 o 2 2 0 617.29 773.80 19.56 o 3 2 0 684.67 761.46 16.22 o 4 2 0 761.10 966.07 20.30 o 5 2 0 1511.43 1488.35 29.32 o 6 2 0 3595.73 3565.73 68.01 o 7 2 0 2665.83 2666.86 74.08 o 8 2 0 1001.25 999.70 40.09 o 9 2 0 244.40 261.09 53.95 o 10 2 0 39.32 75.44 20.98 o 11 2 0 7.78 20.97 19.44 o 1 3 0 6733.24 8735.81 143.24 o 2 3 0 3059.40 3275.97 59.65 o 3 3 0 4075.13 4176.71 74.80 o 4 3 0 3308.99 3345.08 56.12 o 5 3 0 111.14 125.13 10.46 o 6 3 0 529.15 523.90 21.08 o 7 3 0 28.29 113.80 19.61 o 8 3 0 953.15 890.61 100.29 o 9 3 0 327.01 371.33 38.51 o 10 3 0 346.73 349.59 40.66 o 11 3 0 318.11 327.26 43.33 o 0 4 0 19867.44 24970.09 441.94 o 1 4 0 21622.08 26587.60 386.13 o 2 4 0 2738.74 3042.35 58.50 o 3 4 0 452.21 523.91 16.49 o 4 4 0 151.85 177.70 10.87 o 5 4 0 2856.93 2800.02 71.19 o 6 4 0 5296.50 5065.00 125.72 o 7 4 0 2432.54 2097.27 83.01 o 8 4 0 663.77 717.45 49.81 o 9 4 0 209.95 250.53 33.61 o 10 4 0 13.01 35.23 20.29 o 1 5 0 693.80 739.44 20.14 o 2 5 0 1485.35 1501.51 43.28 o 3 5 0 101.40 106.75 10.39 o 4 5 0 223.18 217.94 19.00 o 5 5 0 558.97 500.06 24.29 o 6 5 0 10.65 25.69 10.81 o 7 5 0 56.14 69.04 28.11 o 8 5 0 27.99 24.39 15.58 o 9 5 0 197.73 227.15 34.44 o 10 5 0 134.01 163.03 60.04 o 0 6 0 2478.42 2194.07 79.13 o 1 6 0 1972.61 2014.73 41.73 o 2 6 0 1121.35 1247.30 38.12 o 3 6 0 98.80 134.59 12.22 o 4 6 0 297.58 293.84 20.25 o 5 6 0 419.52 431.35 24.82 o 6 6 0 561.72 546.11 34.25 o 7 6 0 623.36 525.08 34.95 o 8 6 0 399.44 327.13 38.50 o 9 6 0 59.59 81.26 27.44 o 1 7 0 20.75 22.72 9.88 o 2 7 0 786.81 784.92 28.49 o 3 7 0 767.23 704.79 27.37 o 4 7 0 265.97 207.52 19.14 o 5 7 0 85.51 86.46 19.95 o 6 7 0 18.23 5.89 11.86 o 7 7 0 16.09 23.86 14.99 o 8 7 0 40.68 53.42 24.54 o 0 8 0 18.58 70.56 19.47 o 1 8 0 1025.57 964.58 37.65 o 2 8 0 720.70 678.01 34.31 o 3 8 0 75.48 55.57 14.51 o 4 8 0 39.43 54.13 16.01 o 5 8 0 262.99 288.81 28.86 o 6 8 0 417.70 366.00 33.00 o 1 9 0 1.06 25.04 12.85 o 2 9 0 102.43 118.23 18.73 o 3 9 0 22.06 24.84 13.65 o -11 1 1 0.40 -21.14 17.92 o -10 1 1 20.74 37.58 14.24 o -9 1 1 4.55 6.27 8.56 o -8 1 1 31.31 38.92 9.08 o -7 1 1 409.26 359.96 19.43 o -6 1 1 147.46 121.04 9.03 o -5 1 1 67.26 75.96 5.36 o -4 1 1 55.85 68.75 4.97 o -3 1 1 195.95 174.80 10.63 o -2 1 1 1265.30 992.90 21.62 o -1 1 1 109.54 86.67 8.20 o 0 1 1 1171.99 966.57 17.74 o 1 1 1 40.31 40.69 4.25 o 2 1 1 840.43 691.71 13.51 o 3 1 1 1939.20 1688.15 29.39 o 4 1 1 235.99 220.74 9.40 o 5 1 1 118.71 90.90 8.08 o 6 1 1 67.10 68.70 7.50 o 7 1 1 85.35 76.97 10.18 o 8 1 1 144.21 138.63 14.61 o 9 1 1 142.00 159.48 19.51 o 10 1 1 6.29 9.48 14.29 o 11 1 1 53.43 71.54 22.51 o -11 2 1 6.55 4.18 16.89 o -10 2 1 4.11 17.78 14.46 o -9 2 1 91.92 66.18 18.47 o -8 2 1 33.29 45.43 11.54 o -7 2 1 70.97 74.15 10.18 o -6 2 1 8.62 7.80 4.46 o -5 2 1 70.24 65.47 6.28 o -4 2 1 109.68 96.21 6.80 o -3 2 1 606.85 590.38 15.38 o -2 2 1 8.49 6.43 2.88 o -1 2 1 11428.01 10869.92 195.13 o 0 2 1 628.09 555.32 16.88 o 1 2 1 15605.07 13516.36 216.09 o 2 2 1 2557.38 2135.68 44.23 o 3 2 1 109.56 96.22 5.28 o 4 2 1 2438.55 2220.25 39.11 o 5 2 1 231.25 213.41 9.63 o 6 2 1 10.26 0.02 4.34 o 7 2 1 225.75 188.36 17.35 o 8 2 1 13.24 -3.88 10.10 o 9 2 1 0.18 -1.27 17.06 o 10 2 1 5.49 -12.69 19.64 o 11 2 1 14.60 0.89 18.76 o -11 3 1 88.22 103.92 27.94 o -10 3 1 176.56 184.70 30.28 o -9 3 1 13.95 16.83 13.44 o -8 3 1 7.63 6.25 12.20 o -7 3 1 28.03 35.89 13.60 o -6 3 1 246.16 198.44 16.49 o -5 3 1 439.29 352.67 15.54 o -4 3 1 728.74 692.80 19.49 o -3 3 1 130.26 141.88 8.39 o -2 3 1 0.85 5.46 3.24 o -1 3 1 539.36 555.76 13.44 o 0 3 1 919.26 818.19 17.31 o 1 3 1 3442.60 3424.68 55.37 o 2 3 1 636.52 652.55 15.41 o 3 3 1 5.47 3.72 3.03 o 4 3 1 53.38 42.72 4.59 o 5 3 1 138.11 122.18 12.17 o 6 3 1 212.51 197.54 25.25 o 7 3 1 495.13 429.77 35.65 o 8 3 1 267.52 234.26 52.08 o 9 3 1 34.99 21.73 15.18 o 10 3 1 0.49 14.28 17.20 o 11 3 1 27.93 28.70 23.15 o -10 4 1 270.16 284.18 77.06 o -9 4 1 375.39 384.57 40.20 o -8 4 1 287.18 233.80 35.02 o -7 4 1 174.41 179.57 24.52 o -6 4 1 223.90 241.58 22.31 o -5 4 1 148.75 158.54 13.52 o -4 4 1 1069.97 995.27 25.90 o -3 4 1 1071.53 1019.90 25.30 o -2 4 1 2408.74 2351.94 47.55 o -1 4 1 14182.25 14389.94 213.78 o 0 4 1 1331.94 1487.92 25.12 o 1 4 1 1064.67 1069.33 24.96 o 2 4 1 122.21 144.28 10.16 o 3 4 1 234.05 230.97 14.95 o 4 4 1 596.66 553.80 21.54 o 5 4 1 736.90 667.58 24.90 o 6 4 1 696.20 677.37 31.39 o 7 4 1 500.95 402.54 36.56 o 8 4 1 26.50 15.85 13.68 o 9 4 1 0.94 28.12 16.09 o 10 4 1 4.19 4.39 24.75 o -10 5 1 59.22 81.63 28.05 o -9 5 1 68.56 55.46 20.57 o -8 5 1 0.59 9.33 26.35 o -7 5 1 126.17 133.40 22.94 o -6 5 1 340.92 259.13 22.80 o -5 5 1 89.43 105.61 12.41 o -4 5 1 326.00 376.85 23.96 o -3 5 1 26.60 24.87 6.15 o -2 5 1 45.89 46.54 9.94 o -1 5 1 2.20 3.66 3.84 o 0 5 1 1040.44 1037.06 22.10 o 1 5 1 378.36 386.59 25.74 o 2 5 1 142.97 152.34 11.54 o 3 5 1 431.68 366.86 17.57 o 4 5 1 118.80 98.26 15.26 o 5 5 1 14.98 17.36 7.70 o 6 5 1 21.46 20.72 10.39 o 7 5 1 217.30 204.21 28.17 o 8 5 1 414.15 356.75 38.67 o 9 5 1 23.58 38.12 19.98 o -9 6 1 193.20 243.39 37.05 o -8 6 1 241.46 157.22 64.65 o -7 6 1 241.13 238.09 30.37 o -6 6 1 27.29 16.53 11.12 o -5 6 1 20.21 31.87 9.53 o -4 6 1 1.13 -2.72 6.47 o -3 6 1 235.33 260.73 20.37 o -2 6 1 2714.16 2690.89 52.36 o -1 6 1 2228.78 2254.22 45.28 o 0 6 1 200.65 197.84 16.93 o 1 6 1 39.20 34.25 7.23 o 2 6 1 115.95 119.27 11.58 o 3 6 1 89.02 89.94 13.33 o 4 6 1 215.41 206.42 17.66 o 5 6 1 409.71 383.91 28.34 o 6 6 1 175.78 203.65 22.51 o 7 6 1 85.86 96.00 16.73 o 8 6 1 54.87 52.23 20.98 o 9 6 1 0.83 3.03 20.10 o -8 7 1 61.83 102.21 27.34 o -7 7 1 49.35 75.63 22.88 o -6 7 1 124.64 154.00 21.38 o -5 7 1 761.24 660.34 60.69 o -4 7 1 711.39 751.08 32.07 o -3 7 1 194.55 210.13 19.06 o -2 7 1 163.75 188.42 18.15 o -1 7 1 15.46 -5.06 8.60 o 0 7 1 1376.36 1408.57 44.90 o 1 7 1 1815.70 1738.82 50.81 o 2 7 1 377.28 390.39 25.05 o 3 7 1 649.93 634.02 34.22 o 4 7 1 218.86 194.63 18.45 o 5 7 1 0.55 -1.19 9.53 o 6 7 1 21.56 33.53 14.03 o 7 7 1 324.19 339.38 39.58 o -6 8 1 33.56 27.38 15.44 o -5 8 1 1.22 -12.47 13.63 o -4 8 1 130.19 148.69 30.61 o -3 8 1 1103.53 1014.49 39.49 o -2 8 1 732.92 706.93 34.89 o -1 8 1 941.72 969.30 38.01 o 0 8 1 1583.50 1624.51 51.55 o 1 8 1 13.47 -5.28 16.14 o 2 8 1 280.44 245.37 22.97 o 3 8 1 51.20 21.93 12.33 o 4 8 1 369.64 391.67 31.16 o 5 8 1 438.74 461.22 35.04 o 6 8 1 491.25 555.39 44.43 o -3 9 1 62.80 64.52 16.14 o -2 9 1 113.42 93.38 16.97 o -1 9 1 37.14 36.51 14.63 o 0 9 1 82.21 111.18 18.10 o 1 9 1 211.79 218.45 23.02 o 2 9 1 258.51 276.58 30.13 o 3 9 1 6.40 -16.25 12.01 o -11 0 2 894.53 817.39 78.00 o -10 0 2 1423.95 1584.78 70.88 o -9 0 2 513.31 528.38 38.94 o -8 0 2 47.65 41.08 13.16 o -7 0 2 26.86 103.03 16.24 o -6 0 2 6.63 40.76 9.85 o -5 0 2 1637.55 1746.47 57.70 o -4 0 2 17765.21 20501.90 519.15 o -3 0 2 20134.27 21692.75 773.59 o -2 0 2 2495.41 2344.20 91.74 o -1 0 2 1954.04 1959.82 75.34 o 0 0 2 18.13 109.39 7.26 o 2 0 2 1680.83 1850.72 52.67 o 3 0 2 4217.91 3954.42 92.91 o 4 0 2 3487.47 3276.94 76.64 o 5 0 2 1262.52 1438.73 40.45 o 6 0 2 7477.27 8156.59 180.71 o 7 0 2 1404.63 1347.65 80.19 o 8 0 2 1666.49 1737.53 74.21 o 9 0 2 1201.61 1106.98 55.83 o 10 0 2 347.34 330.22 34.47 o -11 1 2 21.20 42.66 19.82 o -10 1 2 230.92 251.03 30.86 o -9 1 2 817.69 871.45 33.87 o -8 1 2 1087.85 1051.36 34.73 o -7 1 2 1494.64 1487.68 41.40 o -6 1 2 4523.67 4567.01 94.60 o -5 1 2 3293.81 3511.98 69.40 o -4 1 2 63.39 82.91 5.41 o -3 1 2 709.47 695.09 16.99 o -2 1 2 1052.12 1063.54 22.86 o -1 1 2 7234.68 8224.34 202.68 o 0 1 2 22388.30 28219.38 403.05 o 1 1 2 20588.46 24221.16 499.75 o 2 1 2 1479.11 1444.39 27.24 o 3 1 2 2.76 1.67 2.36 o 4 1 2 385.07 484.00 12.83 o 5 1 2 470.17 389.65 12.32 o 6 1 2 5182.12 4984.73 82.07 o 7 1 2 5419.30 5515.92 114.53 o 8 1 2 1943.71 2130.43 55.74 o 9 1 2 94.77 129.95 17.91 o 10 1 2 36.33 101.13 22.99 o 11 1 2 0.35 10.22 19.01 o -11 2 2 362.88 382.14 42.29 o -10 2 2 781.24 839.49 94.51 o -9 2 2 54.71 54.69 13.68 o -8 2 2 111.59 134.22 16.78 o -7 2 2 115.01 167.41 14.05 o -6 2 2 9.02 33.74 5.85 o -5 2 2 3096.66 3240.80 70.99 o -4 2 2 298.17 264.77 11.58 o -3 2 2 105.21 176.82 9.03 o -2 2 2 4403.44 5554.14 103.14 o -1 2 2 1209.00 1626.71 34.25 o 0 2 2 6628.98 9233.95 124.66 o 1 2 2 4242.18 5387.50 89.95 o 2 2 2 14.24 27.39 6.12 o 3 2 2 113.98 140.99 6.71 o 4 2 2 314.42 440.14 16.39 o 5 2 2 2317.03 2294.26 41.86 o 6 2 2 1975.00 2040.86 43.81 o 7 2 2 422.35 484.66 49.92 o 8 2 2 1.75 -8.63 13.86 o 9 2 2 385.00 398.68 101.74 o 10 2 2 320.54 378.72 40.70 o 11 2 2 228.91 278.74 38.14 o -11 3 2 63.90 65.47 24.28 o -10 3 2 321.29 343.97 38.15 o -9 3 2 786.68 773.54 52.24 o -8 3 2 444.21 368.82 35.12 o -7 3 2 2777.66 2807.28 77.85 o -6 3 2 2562.71 2515.58 58.62 o -5 3 2 1468.64 1579.04 35.11 o -4 3 2 273.16 270.91 11.87 o -3 3 2 952.09 1094.61 25.27 o -2 3 2 370.56 415.75 13.33 o -1 3 2 11255.42 14202.74 214.00 o 0 3 2 25480.75 34511.92 455.92 o 1 3 2 6091.71 7161.97 108.77 o 2 3 2 2615.48 2734.73 46.05 o 3 3 2 1826.46 2046.11 45.49 o 4 3 2 17.42 19.19 4.29 o 5 3 2 1085.94 1007.87 28.85 o 6 3 2 2105.17 2188.59 63.87 o 7 3 2 4354.49 4153.76 134.85 o 8 3 2 1559.41 1547.57 69.84 o 9 3 2 117.26 136.30 25.65 o 10 3 2 154.01 137.49 52.08 o 11 3 2 36.52 86.63 28.57 o -10 4 2 513.45 488.02 48.13 o -9 4 2 473.78 489.44 44.78 o -8 4 2 45.28 68.96 21.59 o -7 4 2 30.02 50.75 15.01 o -6 4 2 36.59 45.89 10.22 o -5 4 2 586.37 512.08 18.49 o -4 4 2 3798.76 3814.44 78.14 o -3 4 2 3030.12 3358.91 63.02 o -2 4 2 1288.98 1369.23 54.62 o -1 4 2 1215.64 1242.72 25.63 o 0 4 2 320.31 376.53 12.74 o 1 4 2 898.12 1023.39 24.57 o 2 4 2 2276.21 2576.57 51.60 o 3 4 2 1096.30 1097.80 32.22 o 4 4 2 938.41 779.24 26.46 o 5 4 2 2274.20 2317.75 57.25 o 6 4 2 1092.72 1011.73 78.12 o 7 4 2 49.43 81.47 18.40 o 8 4 2 225.52 213.56 29.73 o 9 4 2 303.88 260.45 50.91 o 10 4 2 346.97 383.11 44.96 o -10 5 2 0.94 18.46 21.73 o -9 5 2 324.44 268.61 75.07 o -8 5 2 515.90 543.80 45.33 o -7 5 2 54.46 41.15 25.88 o -6 5 2 957.60 811.40 35.71 o -5 5 2 777.35 740.91 27.98 o -4 5 2 27.65 38.11 17.02 o -3 5 2 52.64 72.81 8.70 o -2 5 2 708.18 837.17 39.38 o -1 5 2 1407.88 1711.54 39.83 o 0 5 2 1200.28 1417.55 27.35 o 1 5 2 2453.57 2660.49 54.20 o 2 5 2 790.45 805.72 36.73 o 3 5 2 1.59 -5.03 4.39 o 4 5 2 15.25 21.29 7.32 o 5 5 2 12.65 18.31 7.39 o 6 5 2 1222.99 1256.53 47.98 o 7 5 2 1005.79 976.67 53.36 o 8 5 2 236.79 240.04 31.86 o 9 5 2 220.71 198.65 32.41 o -9 6 2 75.08 125.33 28.51 o -8 6 2 46.18 57.19 21.21 o -7 6 2 325.40 353.93 36.81 o -6 6 2 388.46 385.78 28.88 o -5 6 2 3.56 11.18 7.80 o -4 6 2 268.29 250.19 25.27 o -3 6 2 632.52 615.74 40.01 o -2 6 2 188.31 253.34 14.37 o -1 6 2 562.17 643.53 22.62 o 0 6 2 359.30 421.63 36.42 o 1 6 2 1612.43 1784.83 55.70 o 2 6 2 128.50 193.26 14.25 o 3 6 2 4.49 7.65 6.02 o 4 6 2 1267.70 1365.01 62.06 o 5 6 2 94.43 102.29 16.35 o 6 6 2 196.85 185.60 31.10 o 7 6 2 80.63 85.26 16.40 o 8 6 2 1.37 18.39 28.69 o 9 6 2 21.11 15.40 27.87 o -8 7 2 328.12 291.61 39.20 o -7 7 2 304.57 265.37 34.88 o -6 7 2 262.16 271.40 34.03 o -5 7 2 188.63 226.13 44.41 o -4 7 2 92.33 120.74 15.14 o -3 7 2 32.48 32.49 8.05 o -2 7 2 335.11 361.92 23.93 o -1 7 2 1368.64 1391.99 43.72 o 0 7 2 1413.06 1391.47 44.15 o 1 7 2 438.08 423.85 25.61 o 2 7 2 321.70 300.43 23.73 o 3 7 2 385.52 392.89 21.94 o 4 7 2 5.25 4.66 8.46 o 5 7 2 242.53 287.84 23.68 o 6 7 2 373.06 391.14 32.25 o 7 7 2 213.02 178.45 23.53 o -6 8 2 56.29 44.44 15.70 o -5 8 2 81.35 40.29 18.24 o -4 8 2 1.35 4.57 12.67 o -3 8 2 23.91 41.03 16.28 o -2 8 2 374.76 401.09 27.32 o -1 8 2 20.69 14.19 10.64 o 0 8 2 13.94 16.54 11.42 o 1 8 2 8.75 52.56 13.21 o 2 8 2 128.92 115.64 18.66 o 3 8 2 161.85 207.38 18.48 o 4 8 2 43.18 20.52 13.33 o 5 8 2 244.54 253.52 27.51 o 6 8 2 17.79 6.40 14.53 o -3 9 2 3.68 12.58 13.23 o -2 9 2 36.77 40.38 15.00 o -1 9 2 62.73 71.64 16.21 o 0 9 2 51.89 21.48 12.99 o 1 9 2 67.90 38.71 14.82 o 2 9 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