#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:23:41 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181164 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/43/2224392.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_2224392_Fobs loop_ _publ_author_name 'Shi, Yan-Fang' 'Li, Fu-Xing' 'Geng, Bo' 'Liu, Yan-Cheng' 'Chen, Zhen-Feng' _publ_section_title ; catena-Poly[[triaqua(pyridine-\kN)nickel(II)]-\m-sulfato-\k^2^O:O'] ; _journal_coeditor_code PK2206 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1665 _journal_volume 65 _journal_year 2009 _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 110.724 _cell_angle_gamma 90.000 _cell_length_a 11.8679 _cell_length_b 7.5745 _cell_length_c 11.4201 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.8302 _cod_data_source_file pk2206Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _lfx-9-172' _shelx_refln_list_code 4 _shelx_f_calc_maximum 204.13 _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 2 0 0 10.12 25.42 4.01 o 3 0 0 41667.18 35547.71 597.68 o 4 0 0 35589.55 30947.36 481.64 o 5 0 0 459.57 422.51 15.72 o 6 0 0 5883.68 5884.08 96.10 o 7 0 0 9490.32 9206.23 124.41 o 8 0 0 3266.13 3279.66 61.25 o 9 0 0 1045.78 971.93 32.38 o 10 0 0 4022.88 4350.01 80.35 o 11 0 0 4691.01 4747.47 605.52 o 12 0 0 28.92 15.15 29.71 o 13 0 0 521.83 508.35 72.87 o 1 1 0 3053.83 2966.61 26.38 o 2 1 0 1933.73 2017.93 21.17 o 3 1 0 1210.75 1195.89 16.15 o 4 1 0 94.05 87.20 6.01 o 5 1 0 10971.46 11578.30 118.36 o 6 1 0 1257.01 1229.25 21.32 o 7 1 0 123.73 150.33 8.70 o 8 1 0 1465.38 1482.68 26.02 o 9 1 0 411.65 421.38 15.15 o 10 1 0 73.59 66.23 6.95 o 11 1 0 332.13 319.75 28.13 o 12 1 0 320.80 338.29 101.64 o 13 1 0 104.49 90.51 27.19 o 0 2 0 9590.28 9417.94 108.84 o 1 2 0 5776.99 5892.02 51.76 o 2 2 0 2.75 4.66 3.70 o 3 2 0 729.37 599.59 12.35 o 4 2 0 765.26 717.62 14.45 o 5 2 0 81.01 91.10 6.35 o 6 2 0 177.46 168.41 8.39 o 7 2 0 95.15 87.59 7.39 o 8 2 0 50.09 60.85 7.37 o 9 2 0 87.01 74.83 9.45 o 10 2 0 215.27 198.95 16.80 o 11 2 0 142.14 152.87 25.84 o 12 2 0 32.91 42.75 17.18 o 13 2 0 8.24 20.95 13.29 o 1 3 0 14.53 19.84 4.38 o 2 3 0 592.34 728.89 15.30 o 3 3 0 68.24 83.57 6.06 o 4 3 0 955.82 972.67 19.40 o 5 3 0 5968.80 6296.46 83.96 o 6 3 0 533.75 543.77 14.52 o 7 3 0 251.24 235.61 11.13 o 8 3 0 1197.62 1212.18 26.07 o 9 3 0 165.71 177.09 15.48 o 10 3 0 161.52 107.01 16.55 o 11 3 0 950.02 924.12 53.97 o 12 3 0 513.78 505.48 43.15 o 0 4 0 4973.61 4979.89 84.23 o 1 4 0 664.95 723.76 16.85 o 2 4 0 872.97 912.43 19.36 o 3 4 0 589.84 605.87 16.51 o 4 4 0 8.54 15.16 4.04 o 5 4 0 1735.39 1828.29 36.51 o 6 4 0 1914.18 1975.43 35.96 o 7 4 0 470.15 475.83 16.12 o 8 4 0 87.95 103.98 9.09 o 9 4 0 1432.12 1551.04 62.98 o 10 4 0 1471.55 1565.97 71.35 o 11 4 0 371.50 359.77 34.34 o 12 4 0 1409.52 1514.73 82.63 o 1 5 0 50.71 59.45 5.48 o 2 5 0 148.55 181.78 10.43 o 3 5 0 142.05 148.28 9.93 o 4 5 0 539.11 542.81 17.53 o 5 5 0 52.79 55.06 7.40 o 6 5 0 176.60 179.27 12.31 o 7 5 0 105.67 86.22 9.50 o 8 5 0 7.50 18.96 5.55 o 9 5 0 15.87 15.11 5.25 o 10 5 0 2.83 9.47 12.65 o 11 5 0 1.27 13.19 10.54 o 0 6 0 1665.33 1815.44 99.62 o 1 6 0 463.16 441.68 17.13 o 2 6 0 277.69 283.76 14.43 o 3 6 0 585.63 561.81 19.43 o 4 6 0 11.43 16.14 4.56 o 5 6 0 354.03 361.95 16.30 o 6 6 0 1404.75 1366.50 83.63 o 7 6 0 188.24 185.53 25.57 o 8 6 0 16.62 14.33 7.65 o 9 6 0 1226.51 1402.88 59.68 o 10 6 0 1160.45 1303.44 120.84 o 1 7 0 1705.09 1831.88 47.55 o 2 7 0 2648.24 2846.36 64.28 o 3 7 0 869.29 932.42 37.15 o 4 7 0 122.80 96.55 13.90 o 5 7 0 2219.13 2268.30 65.65 o 6 7 0 799.83 771.47 42.77 o 7 7 0 309.41 268.40 22.08 o 8 7 0 422.09 471.39 37.70 o 0 8 0 564.03 587.47 63.73 o 1 8 0 207.56 236.44 25.66 o 2 8 0 196.50 181.51 21.93 o 3 8 0 253.86 283.17 29.24 o 4 8 0 753.16 779.36 34.85 o 5 8 0 279.81 349.39 26.96 o 6 8 0 1.45 -8.22 11.34 o 1 9 0 1064.44 1061.08 54.63 o 2 9 0 1344.02 1465.22 67.60 o -13 1 1 180.31 142.25 28.51 o -12 1 1 1388.88 1421.44 62.59 o -11 1 1 5138.43 3861.18 687.05 o -10 1 1 2590.98 2694.54 47.79 o -9 1 1 150.84 154.75 9.93 o -8 1 1 8518.59 8525.64 102.94 o -7 1 1 4899.98 4704.22 57.58 o -6 1 1 131.08 141.18 6.97 o -5 1 1 14609.80 14897.35 174.40 o -4 1 1 7545.90 7143.18 74.21 o -3 1 1 2698.02 2724.53 33.95 o -2 1 1 583.65 667.21 9.89 o -1 1 1 6555.90 6031.58 48.77 o 0 1 1 1359.28 1362.74 14.46 o 1 1 1 4.81 -3.17 3.19 o 2 1 1 153.20 162.69 7.79 o 3 1 1 37.28 45.50 6.34 o 4 1 1 2883.81 2949.41 37.68 o 5 1 1 9922.06 10317.10 110.54 o 6 1 1 366.00 320.79 12.87 o 7 1 1 380.23 380.08 13.11 o 8 1 1 882.80 851.28 26.03 o 9 1 1 11.96 26.01 8.30 o 10 1 1 235.70 235.13 13.95 o 11 1 1 1016.60 989.89 38.82 o 12 1 1 219.33 241.09 41.38 o -13 2 1 508.41 521.25 49.50 o -12 2 1 546.38 511.37 36.79 o -11 2 1 869.37 801.10 54.65 o -10 2 1 454.11 461.31 26.66 o -9 2 1 430.25 422.83 21.21 o -8 2 1 60.76 64.25 8.18 o -7 2 1 157.12 153.06 11.62 o -6 2 1 1892.85 1935.21 38.16 o -5 2 1 991.58 1015.78 17.33 o -4 2 1 154.62 124.30 6.51 o -3 2 1 1588.99 1507.38 19.94 o -2 2 1 24.86 28.36 4.87 o -1 2 1 270.80 269.08 8.25 o 0 2 1 31649.20 27564.40 286.19 o 1 2 1 50.19 56.76 5.29 o 2 2 1 185.75 190.58 8.42 o 3 2 1 68.06 42.40 4.74 o 4 2 1 2451.57 2369.54 36.19 o 5 2 1 71.21 76.41 8.01 o 6 2 1 88.52 71.69 6.49 o 7 2 1 1168.02 1119.74 23.59 o 8 2 1 378.01 387.98 13.93 o 9 2 1 557.94 559.54 23.39 o 10 2 1 2004.95 1926.32 100.52 o 11 2 1 1593.50 1488.28 83.89 o 12 2 1 133.58 86.35 20.79 o -12 3 1 20.53 21.09 14.33 o -11 3 1 61.69 36.06 8.16 o -10 3 1 4.34 3.41 7.57 o -9 3 1 13.07 15.98 12.69 o -8 3 1 1.46 21.31 7.07 o -7 3 1 107.14 121.20 7.14 o -6 3 1 74.95 69.97 6.28 o -5 3 1 1151.32 1104.23 20.51 o -4 3 1 295.02 338.73 11.50 o -3 3 1 523.65 478.62 12.92 o -2 3 1 342.69 266.33 9.64 o -1 3 1 7068.28 6810.93 72.88 o 0 3 1 18.46 23.95 3.69 o 1 3 1 94.76 133.18 8.32 o 2 3 1 4808.32 4622.69 54.74 o 3 3 1 3781.37 3806.37 48.08 o 4 3 1 769.26 825.70 19.32 o 5 3 1 1113.21 1084.59 21.98 o 6 3 1 1390.23 1375.03 25.80 o 7 3 1 249.64 270.27 12.93 o 8 3 1 104.49 103.50 9.52 o 9 3 1 670.18 668.54 21.34 o 10 3 1 1055.36 1072.32 69.52 o 11 3 1 11.76 24.44 12.61 o 12 3 1 86.98 83.89 18.01 o -12 4 1 5.70 22.93 10.32 o -11 4 1 233.73 240.85 25.11 o -10 4 1 480.49 395.26 75.80 o -9 4 1 29.54 26.94 9.24 o -8 4 1 84.98 70.25 7.52 o -7 4 1 959.29 937.74 21.40 o -6 4 1 395.96 412.16 14.37 o -5 4 1 73.47 80.90 7.37 o -4 4 1 952.95 923.98 19.56 o -3 4 1 2280.04 2314.14 34.56 o -2 4 1 38.97 32.23 4.94 o -1 4 1 1979.55 2013.78 30.41 o 0 4 1 9433.40 9657.98 112.16 o 1 4 1 4827.99 4862.02 58.96 o 2 4 1 66.71 66.04 6.47 o 3 4 1 1297.05 1253.67 24.83 o 4 4 1 2173.69 2146.93 32.78 o 5 4 1 1201.54 1251.00 25.49 o 6 4 1 974.92 1000.14 23.29 o 7 4 1 692.98 655.61 27.19 o 8 4 1 1161.82 1184.42 33.46 o 9 4 1 737.92 755.11 52.06 o 10 4 1 1821.89 1784.45 78.64 o 11 4 1 1417.17 1339.18 87.06 o -11 5 1 717.42 727.48 49.06 o -10 5 1 1.49 31.86 11.85 o -9 5 1 613.03 657.87 31.89 o -8 5 1 1718.34 1781.89 72.48 o -7 5 1 19.50 21.72 4.68 o -6 5 1 2937.86 3041.18 45.41 o -5 5 1 7887.34 8334.79 95.49 o -4 5 1 605.58 613.42 17.89 o -3 5 1 1485.13 1521.72 27.59 o -2 5 1 8259.81 8486.49 89.18 o -1 5 1 6774.15 7094.74 73.55 o 0 5 1 1222.04 1318.43 24.67 o 1 5 1 5728.44 5941.22 67.66 o 2 5 1 8254.71 8422.54 89.55 o 3 5 1 3837.71 4108.42 53.41 o 4 5 1 1088.35 1103.61 25.53 o 5 5 1 11518.58 11981.08 117.38 o 6 5 1 4989.34 5191.30 83.09 o 7 5 1 0.64 11.68 5.74 o 8 5 1 1591.52 1545.78 85.12 o 9 5 1 3141.91 3256.42 99.03 o 10 5 1 683.07 681.76 42.52 o -10 6 1 571.57 590.74 43.00 o -9 6 1 57.26 50.76 13.52 o -8 6 1 14.04 13.84 7.60 o -7 6 1 453.21 440.89 29.90 o -6 6 1 794.21 757.71 34.36 o -5 6 1 223.00 197.35 11.61 o -4 6 1 227.47 227.06 13.53 o -3 6 1 511.44 495.27 18.37 o -2 6 1 183.60 159.04 11.71 o -1 6 1 73.76 61.12 7.75 o 0 6 1 890.53 809.69 21.86 o 1 6 1 324.32 341.30 15.71 o 2 6 1 1458.88 1520.91 30.46 o 3 6 1 382.99 387.05 17.39 o 4 6 1 85.65 88.53 10.57 o 5 6 1 195.33 214.59 17.21 o 6 6 1 559.07 575.59 28.70 o 7 6 1 114.79 121.86 18.61 o 8 6 1 7.64 25.08 9.34 o 9 6 1 68.34 56.22 25.97 o -8 7 1 126.49 129.06 29.70 o -7 7 1 343.61 303.81 22.07 o -6 7 1 909.74 895.98 36.45 o -5 7 1 611.27 587.93 34.92 o -4 7 1 228.64 182.34 23.66 o -3 7 1 824.09 739.64 30.66 o -2 7 1 1633.53 1653.04 40.60 o -1 7 1 540.98 605.95 33.64 o 0 7 1 14.82 17.42 6.69 o 1 7 1 1174.54 1197.93 33.48 o 2 7 1 705.36 704.68 41.37 o 3 7 1 118.04 128.51 17.31 o 4 7 1 566.36 491.94 32.46 o 5 7 1 1449.00 1612.74 59.39 o 6 7 1 513.13 519.17 27.88 o 7 7 1 296.01 296.09 39.82 o 8 7 1 262.19 250.47 31.80 o -6 8 1 2145.98 2310.89 93.63 o -5 8 1 731.67 763.08 34.35 o -4 8 1 62.92 41.70 9.51 o -3 8 1 1530.30 1623.70 78.68 o -2 8 1 514.25 522.70 30.17 o -1 8 1 117.25 100.75 20.51 o 0 8 1 1441.95 1495.00 54.62 o 1 8 1 297.71 357.75 27.29 o 2 8 1 198.75 206.42 23.44 o 3 8 1 824.41 811.92 32.16 o 4 8 1 373.72 442.46 49.47 o 5 8 1 19.11 10.89 8.56 o -2 9 1 22.90 19.80 6.66 o -1 9 1 225.02 234.87 23.27 o 0 9 1 472.45 464.85 29.57 o 1 9 1 3.86 18.17 9.82 o -13 0 2 592.56 580.45 73.10 o -12 0 2 1233.13 1169.59 149.00 o -11 0 2 141.64 113.99 10.38 o -10 0 2 282.61 313.49 17.31 o -9 0 2 323.27 305.89 16.24 o -8 0 2 113.94 131.23 9.48 o -7 0 2 2125.34 1981.77 39.81 o -6 0 2 8781.93 9095.90 135.35 o -5 0 2 591.40 600.17 15.98 o -4 0 2 6566.30 6548.67 79.07 o -3 0 2 17252.00 16636.75 184.11 o -2 0 2 1051.49 1043.22 17.83 o -1 0 2 4074.30 3988.21 48.43 o 1 0 2 3663.01 3430.45 47.66 o 2 0 2 154.04 167.32 16.04 o 3 0 2 1017.88 887.35 23.50 o 4 0 2 9336.11 9021.82 157.51 o 5 0 2 2139.88 2176.63 48.53 o 6 0 2 440.56 393.84 19.88 o 7 0 2 3968.61 4043.57 74.97 o 8 0 2 2420.19 2537.30 72.84 o 9 0 2 156.11 166.65 19.50 o 10 0 2 3648.51 3830.61 187.95 o 11 0 2 3970.86 4244.47 109.14 o 12 0 2 369.45 371.21 48.60 o -13 1 2 8.65 7.62 3.30 o -12 1 2 592.34 545.52 34.15 o -11 1 2 764.31 701.14 27.39 o -10 1 2 353.98 322.51 23.77 o -9 1 2 471.70 463.81 18.45 o -8 1 2 1545.89 1587.13 42.60 o -7 1 2 630.09 581.09 20.42 o -6 1 2 92.91 105.30 7.75 o -5 1 2 2941.85 2957.53 43.94 o -4 1 2 94.44 68.81 3.79 o -3 1 2 7.09 3.59 2.39 o -2 1 2 61.16 99.28 8.53 o -1 1 2 8903.92 8176.35 77.41 o 0 1 2 5.14 16.60 4.03 o 1 1 2 29.42 32.79 6.29 o 2 1 2 2383.20 2301.65 28.58 o 3 1 2 363.99 348.43 12.61 o 4 1 2 1292.83 1383.04 23.94 o 5 1 2 2880.88 3026.32 42.52 o 6 1 2 870.21 889.77 21.00 o 7 1 2 481.20 467.41 16.53 o 8 1 2 324.91 342.45 14.82 o 9 1 2 465.65 457.37 22.38 o 10 1 2 38.85 33.75 8.82 o 11 1 2 389.04 372.15 23.51 o 12 1 2 242.48 246.54 37.77 o -13 2 2 0.58 5.41 13.40 o -12 2 2 7.01 7.59 18.69 o -11 2 2 0.39 11.20 7.40 o -10 2 2 69.45 51.09 8.68 o -9 2 2 427.41 425.02 19.48 o -8 2 2 612.61 618.58 21.11 o -7 2 2 1032.13 1037.02 25.58 o -6 2 2 97.63 103.61 8.99 o -5 2 2 1328.34 1264.95 19.14 o -4 2 2 5144.95 5060.50 55.92 o -3 2 2 3730.91 3826.28 37.72 o -2 2 2 2286.19 2189.66 25.59 o -1 2 2 4386.35 4062.23 38.31 o 0 2 2 13723.67 12875.51 151.65 o 1 2 2 698.20 669.56 13.19 o 2 2 2 395.21 330.25 10.20 o 3 2 2 2774.76 2608.63 35.62 o 4 2 2 1859.01 1871.18 30.34 o 5 2 2 627.24 695.13 18.24 o 6 2 2 807.03 785.40 20.48 o 7 2 2 633.21 623.31 18.93 o 8 2 2 1367.57 1429.86 29.29 o 9 2 2 50.97 45.43 7.64 o 10 2 2 493.93 432.34 27.93 o 11 2 2 1213.61 1234.06 52.25 o 12 2 2 710.99 796.16 53.94 o -13 3 2 45.03 36.70 12.94 o -12 3 2 599.14 587.16 36.76 o -11 3 2 2287.82 2026.67 123.66 o -10 3 2 455.46 478.31 27.46 o -9 3 2 93.92 105.20 13.48 o -8 3 2 4040.73 4228.36 66.52 o -7 3 2 944.82 910.41 26.07 o -6 3 2 7.16 13.74 4.11 o -5 3 2 4588.52 4782.35 57.82 o -4 3 2 974.20 862.68 17.31 o -3 3 2 162.97 147.94 7.77 o -2 3 2 1501.67 1452.79 22.47 o -1 3 2 7865.85 7590.25 80.20 o 0 3 2 5300.27 5360.62 59.81 o 1 3 2 2009.47 2158.73 33.12 o 2 3 2 4878.84 4716.79 58.90 o 3 3 2 2771.29 2767.03 39.12 o 4 3 2 1026.29 1067.85 22.75 o 5 3 2 10446.86 11111.10 112.61 o 6 3 2 3035.29 3159.11 45.19 o 7 3 2 6.05 14.02 5.33 o 8 3 2 923.39 916.37 25.19 o 9 3 2 1722.32 1806.34 74.13 o 10 3 2 341.22 339.04 27.72 o 11 3 2 354.59 347.49 41.56 o -12 4 2 1174.14 1220.14 52.98 o -11 4 2 50.87 78.41 14.85 o -10 4 2 1124.74 1111.63 84.18 o -9 4 2 1714.03 1732.77 48.50 o -8 4 2 1366.22 1359.73 31.28 o -7 4 2 214.40 224.82 10.64 o -6 4 2 6327.32 6800.71 74.58 o -5 4 2 5431.29 5399.74 61.55 o -4 4 2 343.87 334.40 12.15 o -3 4 2 2470.43 2510.19 36.64 o -2 4 2 3163.23 3283.86 46.79 o -1 4 2 903.91 909.18 19.27 o 0 4 2 2986.89 3181.65 42.36 o 1 4 2 538.81 533.01 15.02 o 2 4 2 158.22 137.50 8.29 o 3 4 2 4.10 18.19 4.56 o 4 4 2 2292.14 2329.69 36.47 o 5 4 2 1112.92 1077.56 24.73 o 6 4 2 24.30 28.46 5.79 o 7 4 2 411.41 415.92 18.97 o 8 4 2 442.58 430.20 33.50 o 9 4 2 137.12 164.30 27.02 o 10 4 2 712.79 705.81 30.14 o 11 4 2 258.93 209.88 24.80 o -11 5 2 323.98 341.43 33.82 o -10 5 2 161.26 163.10 23.71 o -9 5 2 437.19 416.97 55.30 o -8 5 2 371.82 395.26 21.22 o -7 5 2 952.52 944.54 26.78 o -6 5 2 1448.10 1422.63 27.37 o -5 5 2 493.77 481.19 16.23 o -4 5 2 1866.75 1921.59 31.88 o -3 5 2 2201.47 2225.95 34.26 o -2 5 2 526.00 593.43 16.98 o -1 5 2 160.87 167.60 11.29 o 0 5 2 3453.38 3711.93 47.80 o 1 5 2 491.69 558.54 16.40 o 2 5 2 441.83 507.41 16.06 o 3 5 2 185.87 191.24 11.57 o 4 5 2 334.36 350.31 17.56 o 5 5 2 4.19 10.49 7.28 o 6 5 2 19.04 15.84 6.16 o 7 5 2 863.44 816.38 68.17 o 8 5 2 1.35 8.12 6.62 o 9 5 2 6.69 -0.40 7.43 o 10 5 2 8.86 19.48 15.00 o -10 6 2 1149.54 1329.48 68.69 o -9 6 2 2510.19 2671.52 72.34 o -8 6 2 1103.94 1107.51 54.95 o -7 6 2 696.52 646.88 39.66 o -6 6 2 4200.60 4355.15 78.17 o -5 6 2 5545.96 5775.42 85.04 o -4 6 2 613.93 652.55 21.07 o -3 6 2 1864.76 1900.01 33.96 o -2 6 2 1709.09 1725.02 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