#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:55:18 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181119 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/99/2219932.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_2219932_Fobs loop_ _publ_author_name 'Wang, Feng-Qin' 'Zhang, Yuan-Fang' _publ_section_title ; Aqua(2,2'-bipyridyl)(pyrazine-2,6-dicarboxylato)nickel(II) 1.25-hydrate ; _journal_coeditor_code LH2711 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1480 _journal_page_last m1481 _journal_volume 64 _journal_year 2008 _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 101.015 _cell_angle_gamma 90.000 _cell_length_a 10.7616 _cell_length_b 14.8677 _cell_length_c 21.9329 _exptl_crystal_F_000 1732.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file lh2711Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 50909C in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 334.73 _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 1931.28 1609.65 42.30 o 2 0 0 15090.79 16251.00 318.62 o 3 0 0 86046.39 88373.22 1401.26 o 4 0 0 2840.63 3017.98 118.61 o 5 0 0 95313.62 101135.73 1597.99 o 6 0 0 2053.24 2058.27 70.58 o 7 0 0 1172.77 1040.23 75.86 o 8 0 0 2591.13 2635.32 117.08 o 9 0 0 504.64 464.49 68.92 o 10 0 0 4081.38 3877.56 147.91 o 11 0 0 3.97 -35.29 35.29 o 12 0 0 1036.64 1050.00 76.18 o 13 0 0 71.88 74.40 46.75 o 1 1 0 155.80 123.03 9.68 o 2 1 0 1353.61 1302.61 23.88 o 3 1 0 13302.51 14112.15 167.07 o 4 1 0 1977.71 1954.94 36.43 o 5 1 0 1720.08 1869.54 64.50 o 6 1 0 179.03 244.75 23.03 o 7 1 0 243.72 283.26 18.62 o 8 1 0 378.51 367.68 68.54 o 9 1 0 3.30 -7.66 31.30 o 10 1 0 279.62 250.92 76.50 o 11 1 0 89.66 62.72 32.19 o 12 1 0 17.10 -24.62 24.62 o 13 1 0 6.55 4.03 27.79 o 0 2 0 13040.14 14570.80 328.94 o 1 2 0 43466.36 46065.52 1321.54 o 2 2 0 597.37 655.35 19.17 o 3 2 0 3661.51 4202.73 65.68 o 4 2 0 2385.96 2660.99 46.36 o 5 2 0 2896.85 3050.00 61.82 o 6 2 0 3056.73 2835.89 48.52 o 7 2 0 57.63 65.84 15.25 o 8 2 0 24.99 23.49 34.62 o 9 2 0 106.29 143.98 37.05 o 10 2 0 193.05 210.97 53.25 o 11 2 0 900.90 852.71 51.63 o 12 2 0 181.92 122.09 67.27 o 13 2 0 0.61 -9.67 35.80 o 1 3 0 1200.90 1163.44 28.52 o 2 3 0 6508.97 6493.20 82.96 o 3 3 0 2637.96 2663.47 38.25 o 4 3 0 3.81 9.17 9.69 o 5 3 0 8.62 6.74 10.21 o 6 3 0 617.61 584.22 20.22 o 7 3 0 4465.75 4651.39 94.84 o 8 3 0 9.73 16.19 30.94 o 9 3 0 1338.53 1282.83 59.04 o 10 3 0 67.49 5.00 29.26 o 11 3 0 95.60 47.18 29.47 o 12 3 0 65.23 51.84 27.51 o 13 3 0 147.75 95.88 31.51 o 0 4 0 11468.96 13329.20 311.48 o 1 4 0 447.75 531.53 23.33 o 2 4 0 15089.45 15321.62 167.84 o 3 4 0 6112.36 6353.48 75.29 o 4 4 0 236.34 184.69 13.25 o 5 4 0 48.43 19.46 11.07 o 6 4 0 2831.25 2638.30 41.37 o 7 4 0 4100.01 4070.15 138.10 o 8 4 0 509.70 568.48 45.58 o 9 4 0 661.28 683.60 49.53 o 10 4 0 293.36 312.58 43.63 o 11 4 0 1048.60 1008.50 54.97 o 12 4 0 82.82 2.45 25.68 o 1 5 0 141.52 142.26 18.75 o 2 5 0 2882.96 2899.25 42.84 o 3 5 0 845.59 828.35 22.30 o 4 5 0 86.03 67.76 12.53 o 5 5 0 78.84 68.70 12.52 o 6 5 0 1151.63 1167.68 40.97 o 7 5 0 1536.03 1521.01 36.52 o 8 5 0 408.30 476.79 42.47 o 9 5 0 464.16 536.16 44.18 o 10 5 0 122.38 88.97 30.10 o 11 5 0 105.17 26.59 39.24 o 12 5 0 178.57 183.84 78.03 o 0 6 0 42.29 52.36 28.92 o 1 6 0 269.85 354.44 26.25 o 2 6 0 5.79 -2.64 13.10 o 3 6 0 4.71 43.94 12.40 o 4 6 0 2622.26 2787.48 43.40 o 5 6 0 652.51 660.31 23.19 o 6 6 0 101.53 130.15 15.54 o 7 6 0 628.27 605.32 26.54 o 8 6 0 652.66 674.09 45.38 o 9 6 0 75.19 83.62 72.81 o 10 6 0 77.06 53.97 73.76 o 11 6 0 15.16 31.85 37.96 o 12 6 0 43.53 -6.17 25.86 o 1 7 0 351.23 461.17 30.92 o 2 7 0 770.09 718.36 31.89 o 3 7 0 28.33 11.74 12.76 o 4 7 0 1622.12 1680.15 33.99 o 5 7 0 241.22 247.16 17.43 o 6 7 0 20.82 19.63 15.15 o 7 7 0 375.10 382.60 23.28 o 8 7 0 680.20 636.24 43.13 o 9 7 0 637.45 638.02 69.05 o 10 7 0 208.62 204.66 33.12 o 11 7 0 42.96 23.89 26.26 o 12 7 0 215.61 201.73 54.78 o 0 8 0 166.47 230.97 37.20 o 1 8 0 16862.46 16378.01 355.69 o 2 8 0 378.95 437.68 27.35 o 3 8 0 304.01 263.95 17.61 o 4 8 0 15616.56 15374.10 227.88 o 5 8 0 358.28 396.50 20.48 o 6 8 0 3095.17 3107.08 55.70 o 7 8 0 70.21 58.18 18.54 o 8 8 0 716.01 712.30 32.49 o 9 8 0 1993.37 2014.60 127.08 o 10 8 0 37.06 43.39 39.68 o 11 8 0 479.09 509.35 39.94 o 1 9 0 128.01 158.74 30.70 o 2 9 0 140.14 149.32 27.14 o 3 9 0 201.75 142.63 19.01 o 4 9 0 328.02 361.74 21.47 o 5 9 0 407.20 491.76 23.24 o 6 9 0 228.43 251.17 21.83 o 7 9 0 177.31 193.76 19.37 o 8 9 0 82.47 77.03 19.33 o 9 9 0 277.94 303.17 34.35 o 10 9 0 77.06 54.98 31.47 o 11 9 0 49.73 35.04 30.58 o 0 10 0 5816.89 5500.58 163.58 o 1 10 0 132.59 100.69 27.58 o 2 10 0 2815.86 2732.36 73.14 o 3 10 0 2215.09 2129.27 48.32 o 4 10 0 2.27 -15.15 15.15 o 5 10 0 7962.21 7698.50 108.11 o 6 10 0 63.81 41.79 16.79 o 7 10 0 1254.35 1262.49 42.01 o 8 10 0 819.16 798.52 71.95 o 9 10 0 106.74 127.79 48.67 o 10 10 0 1024.04 1134.31 53.17 o 11 10 0 21.76 -14.19 51.66 o 1 11 0 37.42 45.01 26.20 o 2 11 0 85.90 84.12 27.32 o 3 11 0 2.51 -13.97 16.57 o 4 11 0 58.05 64.16 17.28 o 5 11 0 11.15 20.46 18.88 o 6 11 0 15.14 21.21 15.42 o 7 11 0 304.67 334.91 38.91 o 8 11 0 67.12 28.31 23.81 o 9 11 0 66.47 112.51 41.09 o 10 11 0 57.88 48.93 25.73 o 0 12 0 1538.65 1533.59 80.39 o 1 12 0 80.76 21.53 25.67 o 2 12 0 682.98 639.01 43.09 o 3 12 0 595.14 566.08 31.76 o 4 12 0 432.73 488.42 28.47 o 5 12 0 1340.59 1354.85 39.13 o 6 12 0 92.37 89.91 18.20 o 7 12 0 13.08 27.28 17.61 o 8 12 0 64.79 73.21 43.89 o 9 12 0 17.46 -19.05 21.58 o 10 12 0 376.23 453.14 106.82 o 1 13 0 120.29 118.95 27.99 o 2 13 0 222.75 308.54 33.16 o 3 13 0 313.86 291.16 26.89 o 4 13 0 212.07 186.39 22.86 o 5 13 0 217.72 274.10 30.84 o 6 13 0 124.19 123.76 17.83 o 7 13 0 77.24 87.53 19.79 o 8 13 0 157.65 174.06 29.25 o 9 13 0 39.11 27.63 31.02 o 0 14 0 26.48 -10.32 31.72 o 1 14 0 1998.85 1983.24 134.91 o 2 14 0 293.49 286.63 31.95 o 3 14 0 123.95 137.47 21.62 o 4 14 0 465.85 477.65 28.43 o 5 14 0 0.86 -15.19 15.19 o 6 14 0 661.07 774.53 32.39 o 7 14 0 2.49 -13.25 16.77 o 8 14 0 70.52 59.37 34.65 o 1 15 0 53.60 43.58 24.48 o 2 15 0 498.64 514.30 37.36 o 3 15 0 226.88 233.63 24.40 o 4 15 0 127.66 122.14 21.51 o 5 15 0 2.32 -14.74 14.74 o 6 15 0 0.53 -16.84 16.84 o 7 15 0 13.98 7.04 61.09 o 0 16 0 32.07 54.40 34.78 o 1 16 0 98.09 74.06 35.61 o 2 16 0 1.30 -18.85 18.85 o 3 16 0 8.98 6.06 21.34 o 4 16 0 4.22 -24.21 24.21 o 5 16 0 44.67 4.32 37.33 o 6 16 0 107.44 64.73 27.33 o 1 17 0 0.37 -20.64 20.64 o 2 17 0 52.64 -2.51 21.35 o 3 17 0 168.51 156.39 29.81 o 4 17 0 88.25 76.53 24.13 o 5 17 0 21.30 42.83 22.63 o 0 18 0 0.41 -20.38 24.97 o 1 18 0 163.08 223.42 60.83 o 2 18 0 63.32 37.56 23.42 o 3 18 0 21.62 -14.86 31.15 o -13 1 1 47.70 38.87 29.82 o -12 1 1 89.22 57.09 30.22 o -11 1 1 1117.48 1101.61 57.07 o -10 1 1 240.93 197.20 36.55 o -9 1 1 298.87 339.93 43.57 o -8 1 1 660.24 752.31 27.07 o -7 1 1 4128.75 3950.78 62.96 o -6 1 1 891.07 922.49 28.23 o -5 1 1 754.50 794.01 26.47 o -4 1 1 21195.32 22464.16 261.50 o -3 1 1 84190.74 91335.61 1019.19 o -2 1 1 4704.88 5337.97 67.99 o -1 1 1 11494.39 12148.73 195.10 o 0 1 1 6221.79 6016.43 98.86 o 1 1 1 51683.91 53580.63 859.87 o 2 1 1 350.66 282.66 12.14 o 3 1 1 10462.72 11774.60 140.68 o 4 1 1 281.16 301.80 17.06 o 5 1 1 24.33 28.32 11.93 o 6 1 1 38.73 20.50 11.95 o 7 1 1 261.23 230.49 17.12 o 8 1 1 992.15 1002.76 54.91 o 9 1 1 133.88 104.23 35.45 o 10 1 1 24.73 8.48 29.80 o 11 1 1 396.56 421.59 43.10 o 12 1 1 175.70 125.02 32.58 o 13 1 1 307.21 284.71 45.10 o -13 2 1 134.26 201.58 33.33 o -12 2 1 640.83 651.32 45.75 o -11 2 1 26.50 22.26 29.41 o -10 2 1 2547.98 2453.37 80.79 o -9 2 1 642.97 645.91 49.59 o -8 2 1 1967.73 1941.58 41.11 o -7 2 1 5247.56 4788.72 72.36 o -6 2 1 129.93 114.06 15.64 o -5 2 1 14357.76 14426.94 175.57 o -4 2 1 7821.45 8228.42 105.40 o -3 2 1 16500.17 17356.63 275.99 o -2 2 1 23887.45 25374.75 289.88 o -1 2 1 10014.62 10130.03 234.54 o 0 2 1 43900.87 45276.60 704.63 o 1 2 1 6850.78 7250.89 104.02 o 2 2 1 540.92 560.17 18.21 o 3 2 1 385.87 362.64 29.15 o 4 2 1 781.51 895.02 23.27 o 5 2 1 9247.17 9408.12 118.87 o 6 2 1 216.16 210.92 28.06 o 7 2 1 2117.60 2089.89 44.28 o 8 2 1 1600.66 1592.46 65.44 o 9 2 1 1.09 -30.02 30.02 o 10 2 1 2089.09 2035.36 73.86 o 11 2 1 21.04 -9.73 28.85 o 12 2 1 226.40 285.03 77.20 o 13 2 1 118.78 121.49 34.24 o -13 3 1 125.68 123.64 58.09 o -12 3 1 41.27 48.46 28.41 o -11 3 1 8.47 -3.13 26.48 o -10 3 1 17.04 -19.20 27.93 o -9 3 1 55.43 26.29 32.27 o -8 3 1 166.04 166.81 17.76 o -7 3 1 319.69 404.80 19.46 o -6 3 1 1794.34 1941.71 34.56 o -5 3 1 6987.05 7129.00 84.85 o -4 3 1 346.27 384.07 17.49 o -3 3 1 2574.78 2641.62 44.02 o -2 3 1 282.71 312.26 16.78 o -1 3 1 1132.17 1298.73 31.32 o 0 3 1 429.81 602.97 22.80 o 1 3 1 1227.30 1233.83 26.18 o 2 3 1 4209.19 4255.83 52.51 o 3 3 1 1583.19 1463.18 26.70 o 4 3 1 1552.16 1601.81 37.28 o 5 3 1 405.41 415.62 17.13 o 6 3 1 241.02 226.97 14.89 o 7 3 1 4052.65 3910.80 63.54 o 8 3 1 382.70 391.53 29.92 o 9 3 1 323.01 394.91 43.01 o 10 3 1 1639.34 1566.59 64.42 o 11 3 1 8.53 -9.25 35.73 o 12 3 1 536.63 559.82 45.32 o -12 4 1 99.13 41.68 53.25 o -11 4 1 615.76 663.57 46.87 o -10 4 1 1.04 -28.13 28.13 o -9 4 1 7.24 13.45 30.81 o -8 4 1 664.35 644.34 33.61 o -7 4 1 23.33 43.97 15.72 o -6 4 1 1653.50 1399.28 29.19 o -5 4 1 75.33 106.63 12.78 o -4 4 1 511.37 606.39 20.04 o -3 4 1 3458.74 3803.42 50.08 o -2 4 1 4001.25 3997.62 51.47 o -1 4 1 145.67 184.26 18.58 o 0 4 1 20804.01 22445.35 359.07 o 1 4 1 9.28 24.42 21.51 o 2 4 1 213.79 233.99 14.17 o 3 4 1 1523.04 1561.40 35.66 o 4 4 1 1544.27 1457.42 28.17 o 5 4 1 44.88 48.60 11.84 o 6 4 1 1093.67 1093.28 26.16 o 7 4 1 72.09 51.69 16.06 o 8 4 1 186.35 162.05 45.99 o 9 4 1 401.99 406.21 41.91 o 10 4 1 396.10 388.96 40.96 o 11 4 1 540.81 577.47 77.65 o 12 4 1 28.35 -18.70 26.23 o -12 5 1 11.21 -23.59 23.59 o -11 5 1 25.08 10.10 27.47 o -10 5 1 47.12 61.15 61.15 o -9 5 1 788.63 679.67 47.31 o -8 5 1 283.68 298.57 26.68 o -7 5 1 24.32 3.55 15.31 o -6 5 1 1034.96 1171.42 27.47 o -5 5 1 1.38 -9.98 11.43 o -4 5 1 1985.79 2116.11 35.49 o -3 5 1 4.70 8.96 10.45 o -2 5 1 488.49 520.18 21.99 o -1 5 1 1226.98 1330.42 44.21 o 0 5 1 2703.00 2711.52 63.96 o 1 5 1 2745.45 2903.86 48.56 o 2 5 1 75.99 71.54 11.87 o 3 5 1 11.57 6.44 10.65 o 4 5 1 539.80 535.82 20.31 o 5 5 1 83.74 92.34 13.21 o 6 5 1 97.27 90.03 14.09 o 7 5 1 2.12 2.85 15.72 o 8 5 1 14.30 14.18 32.74 o 9 5 1 12.37 55.97 31.09 o 10 5 1 37.56 44.68 27.75 o 11 5 1 140.27 86.15 40.58 o 12 5 1 109.93 99.67 30.40 o -12 6 1 6.59 0.05 32.68 o -11 6 1 1185.75 1208.42 54.67 o -10 6 1 59.17 52.85 29.69 o -9 6 1 92.67 83.39 31.28 o -8 6 1 1256.29 1146.72 39.25 o -7 6 1 486.39 469.14 35.87 o -6 6 1 6802.62 6403.97 98.98 o -5 6 1 443.51 442.88 20.37 o -4 6 1 1488.24 1276.28 28.30 o -3 6 1 3654.21 3495.42 49.71 o -2 6 1 205.30 177.51 19.93 o -1 6 1 6617.40 6669.28 154.34 o 0 6 1 86.93 70.23 20.96 o 1 6 1 75.57 99.60 22.07 o 2 6 1 40.66 31.05 14.14 o 3 6 1 1020.92 1023.06 25.97 o 4 6 1 10179.85 9610.36 110.79 o 5 6 1 69.63 95.27 14.12 o 6 6 1 4193.90 4083.76 106.42 o 7 6 1 568.89 585.91 30.97 o 8 6 1 65.34 42.24 28.71 o 9 6 1 1760.52 1721.59 157.14 o 10 6 1 44.20 11.59 26.35 o 11 6 1 537.29 545.87 42.77 o 12 6 1 75.36 59.49 36.63 o -12 7 1 38.28 31.14 26.89 o -11 7 1 72.48 84.01 28.69 o -10 7 1 316.57 400.43 107.71 o -9 7 1 47.78 15.98 27.06 o -8 7 1 696.59 721.96 33.97 o -7 7 1 570.19 509.55 31.52 o -6 7 1 1690.89 1737.56 50.66 o -5 7 1 403.16 396.25 19.67 o -4 7 1 1252.92 1323.43 30.05 o -3 7 1 6549.33 6890.06 123.82 o -2 7 1 475.92 382.56 25.84 o -1 7 1 899.77 788.20 42.42 o 0 7 1 7491.00 7658.66 142.41 o 1 7 1 1548.91 1686.54 51.76 o 2 7 1 39.00 10.89 15.18 o 3 7 1 3068.23 3001.60 46.31 o 4 7 1 488.31 436.60 21.02 o 5 7 1 3281.54 3099.99 48.38 o 6 7 1 138.68 161.33 16.54 o 7 7 1 361.92 396.68 28.53 o 8 7 1 119.93 94.47 28.31 o 9 7 1 665.42 683.52 45.33 o 10 7 1 149.66 169.28 34.21 o 11 7 1 0.86 -24.13 24.13 o 12 7 1 92.42 78.80 32.61 o -11 8 1 13.16 15.19 26.45 o -10 8 1 42.80 19.97 27.21 o -9 8 1 271.19 307.05 35.87 o -8 8 1 128.64 156.42 21.94 o -7 8 1 2183.84 2070.72 68.35 o -6 8 1 0.27 -15.98 15.98 o -5 8 1 1917.10 1777.46 36.01 o -4 8 1 177.33 217.01 23.05 o -3 8 1 915.68 847.46 28.70 o -2 8 1 1451.46 1215.04 45.83 o -1 8 1 1829.79 1736.15 54.99 o 0 8 1 3852.10 3323.59 78.64 o 1 8 1 3.60 7.90 21.40 o 2 8 1 2100.31 2082.65 49.09 o 3 8 1 2290.07 2171.63 40.11 o 4 8 1 211.90 206.84 24.15 o 5 8 1 5009.54 4832.11 66.54 o 6 8 1 110.14 122.83 18.61 o 7 8 1 558.13 557.44 32.11 o 8 8 1 490.94 485.18 97.20 o 9 8 1 77.97 68.70 80.51 o 10 8 1 475.90 507.78 41.90 o 11 8 1 2.96 19.36 46.31 o -11 9 1 67.08 79.58 35.16 o -10 9 1 430.17 463.06 45.23 o -9 9 1 613.52 672.10 43.01 o -8 9 1 340.10 378.31 27.51 o -7 9 1 117.15 89.98 17.68 o -6 9 1 4.32 -7.78 15.98 o -5 9 1 1143.61 1120.41 33.69 o -4 9 1 3262.07 3101.68 60.04 o -3 9 1 963.23 864.29 30.69 o -2 9 1 5.48 3.38 21.21 o -1 9 1 606.39 568.60 37.49 o 0 9 1 1902.28 1998.44 59.84 o 1 9 1 1821.75 1806.68 68.48 o 2 9 1 3026.04 3020.57 96.06 o 3 9 1 904.38 839.83 27.61 o 4 9 1 191.95 189.92 18.33 o 5 9 1 724.45 822.02 27.77 o 6 9 1 1333.68 1330.79 36.46 o 7 9 1 239.88 267.28 24.76 o 8 9 1 392.99 371.38 35.18 o 9 9 1 220.09 229.03 32.26 o 10 9 1 1.10 -21.98 21.98 o 11 9 1 84.66 45.07 57.97 o -11 10 1 23.52 -23.06 23.06 o -10 10 1 147.13 169.88 32.26 o -9 10 1 378.88 392.09 36.37 o -8 10 1 145.48 129.31 21.11 o -7 10 1 308.30 336.07 23.54 o -6 10 1 170.71 165.17 19.72 o -5 10 1 1081.26 1122.64 40.53 o -4 10 1 1395.07 1332.51 44.12 o -3 10 1 1230.60 1197.04 48.14 o -2 10 1 13.76 15.72 24.18 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