#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:53:23 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181113 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/93/2219346.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_2219346_Fobs loop_ _publ_author_name 'Zou, Xian-Zhi' _publ_section_title ; Poly[aqua[\m~2~-1,1'-(butane-1,4-diyl)diimidazole](\m~2~-naphthalene-1,4-dicarboxylato)nickel(II)] ; _journal_coeditor_code HB2770 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1105 _journal_volume 64 _journal_year 2008 _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 107.361 _cell_angle_gamma 90.000 _cell_length_a 12.4213 _cell_length_b 13.2543 _cell_length_c 13.4328 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.8071 _cod_data_source_file hb2770Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 270.96 _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 8261.97 9101.93 257.22 o 4 0 0 2734.81 2643.10 204.98 o 6 0 0 11563.88 12694.86 1117.03 o 8 0 0 1884.84 2008.89 132.69 o 10 0 0 2928.22 2503.63 223.41 o 12 0 0 27.69 54.10 72.76 o 14 0 0 1731.50 1324.11 227.60 o 1 1 0 2370.96 2467.53 33.37 o 2 1 0 4098.94 4033.25 47.56 o 3 1 0 13984.48 14544.55 547.10 o 4 1 0 1073.96 1044.38 37.01 o 5 1 0 408.26 467.64 29.50 o 6 1 0 44.76 30.99 14.23 o 7 1 0 2112.35 2016.99 66.51 o 8 1 0 3858.68 4139.07 149.72 o 9 1 0 491.59 466.11 79.60 o 10 1 0 121.26 155.50 58.94 o 11 1 0 375.94 326.51 75.54 o 12 1 0 81.80 80.79 62.50 o 13 1 0 376.71 389.03 94.65 o 14 1 0 3.61 43.75 50.71 o 0 2 0 344.48 361.40 22.64 o 1 2 0 9740.75 10156.52 76.52 o 2 2 0 4416.41 4419.88 56.08 o 3 2 0 1402.96 1359.38 37.11 o 4 2 0 1902.11 2130.42 48.60 o 5 2 0 4117.72 3754.15 68.60 o 6 2 0 61.88 61.24 16.47 o 7 2 0 2503.80 2476.61 73.61 o 8 2 0 955.64 1136.33 139.99 o 9 2 0 1215.47 1365.06 82.59 o 10 2 0 460.17 466.95 86.05 o 11 2 0 1385.04 1274.81 131.24 o 12 2 0 40.60 34.28 49.07 o 13 2 0 404.98 373.05 89.89 o 14 2 0 271.03 279.12 84.66 o 1 3 0 9195.78 9125.64 198.78 o 2 3 0 14151.88 14499.34 113.90 o 3 3 0 11524.66 11394.25 167.94 o 4 3 0 200.93 167.35 20.18 o 5 3 0 6.99 2.11 11.56 o 6 3 0 83.28 133.93 21.15 o 7 3 0 4633.67 4712.65 96.28 o 8 3 0 1016.45 940.59 55.71 o 9 3 0 256.56 243.99 45.66 o 10 3 0 31.58 18.95 41.05 o 11 3 0 1045.61 1060.58 185.39 o 12 3 0 150.89 177.24 68.75 o 13 3 0 648.54 758.39 122.88 o 14 3 0 22.42 -3.98 68.09 o 0 4 0 847.93 698.29 44.23 o 1 4 0 171.15 139.96 20.63 o 2 4 0 1266.87 1179.87 38.56 o 3 4 0 94.02 83.43 17.01 o 4 4 0 11543.64 11638.58 132.27 o 5 4 0 32.18 54.98 16.80 o 6 4 0 764.52 685.09 39.57 o 7 4 0 6.61 -2.85 17.87 o 8 4 0 1171.72 1234.54 65.55 o 9 4 0 73.23 55.64 32.39 o 10 4 0 1334.11 1310.26 126.75 o 11 4 0 63.79 128.31 58.03 o 12 4 0 113.92 69.87 52.89 o 13 4 0 116.97 146.94 61.09 o 14 4 0 556.52 546.22 109.91 o 1 5 0 665.70 745.25 39.00 o 2 5 0 3914.35 3701.87 70.59 o 3 5 0 2044.82 1926.16 54.87 o 4 5 0 3230.44 3016.98 71.13 o 5 5 0 180.24 201.51 26.01 o 6 5 0 162.40 149.64 25.12 o 7 5 0 250.27 289.58 33.53 o 8 5 0 138.45 172.45 34.38 o 9 5 0 462.55 489.06 85.70 o 10 5 0 104.59 97.01 73.46 o 11 5 0 309.51 322.76 84.19 o 12 5 0 846.08 854.50 126.21 o 13 5 0 295.46 238.27 77.66 o 0 6 0 329.71 295.23 69.03 o 1 6 0 1456.06 1210.08 57.85 o 2 6 0 1302.31 1333.14 47.67 o 3 6 0 556.32 560.98 36.20 o 4 6 0 3126.93 3064.65 76.32 o 5 6 0 1286.77 1129.71 50.53 o 6 6 0 1.11 -5.08 15.87 o 7 6 0 0.67 -16.16 16.36 o 8 6 0 192.39 258.39 41.74 o 9 6 0 148.55 260.62 66.95 o 10 6 0 333.44 331.34 76.96 o 11 6 0 403.44 453.83 156.71 o 12 6 0 209.17 189.38 67.60 o 13 6 0 862.23 884.96 143.18 o 1 7 0 2964.80 2893.70 108.54 o 2 7 0 466.25 619.54 38.13 o 3 7 0 699.76 606.68 39.65 o 4 7 0 119.44 130.86 24.54 o 5 7 0 842.68 860.57 49.17 o 6 7 0 5.23 -15.80 15.80 o 7 7 0 1017.89 1038.75 58.88 o 8 7 0 437.04 513.25 55.67 o 9 7 0 530.64 541.61 70.57 o 10 7 0 20.91 33.82 41.15 o 11 7 0 307.84 219.85 74.36 o 12 7 0 186.70 142.51 64.63 o 13 7 0 134.49 261.75 85.11 o 0 8 0 12373.10 14214.00 414.16 o 1 8 0 2614.80 2595.68 95.29 o 2 8 0 749.37 765.11 47.33 o 3 8 0 441.85 425.72 38.13 o 4 8 0 1113.91 1026.26 52.76 o 5 8 0 65.17 78.42 22.71 o 6 8 0 214.68 292.67 39.03 o 7 8 0 449.44 500.31 47.98 o 8 8 0 72.95 87.76 34.56 o 9 8 0 772.36 841.42 85.76 o 10 8 0 748.15 970.16 118.04 o 11 8 0 72.90 60.76 48.79 o 12 8 0 19.29 63.08 48.62 o 1 9 0 134.70 141.18 33.70 o 2 9 0 3869.74 3789.11 102.63 o 3 9 0 403.54 527.07 47.75 o 4 9 0 1765.16 1702.88 68.99 o 5 9 0 108.29 109.64 27.71 o 6 9 0 1282.42 1186.36 63.00 o 7 9 0 11.10 46.35 23.33 o 8 9 0 1936.83 2120.76 97.58 o 9 9 0 3.11 52.79 30.40 o 10 9 0 140.45 154.55 53.77 o 11 9 0 84.99 91.93 56.35 o 12 9 0 604.80 677.17 115.82 o 0 10 0 5798.38 5885.03 306.89 o 1 10 0 1011.52 992.55 103.22 o 2 10 0 26.56 27.04 22.15 o 3 10 0 544.91 563.76 51.21 o 4 10 0 673.97 708.40 59.02 o 5 10 0 511.19 527.65 71.05 o 6 10 0 598.82 650.40 63.58 o 7 10 0 64.94 77.69 33.96 o 8 10 0 404.45 303.70 60.20 o 9 10 0 669.92 679.52 103.22 o 10 10 0 41.57 117.53 78.82 o 11 10 0 422.09 491.12 138.99 o 1 11 0 1291.24 1440.29 122.29 o 2 11 0 4.62 -8.33 31.25 o 3 11 0 993.54 926.74 108.01 o 4 11 0 124.57 171.43 56.91 o 5 11 0 203.72 232.40 62.12 o 6 11 0 51.50 60.87 32.68 o 7 11 0 2622.02 2491.08 167.86 o 8 11 0 607.07 659.02 141.79 o 9 11 0 197.86 351.20 111.47 o 0 12 0 82.60 93.75 70.89 o 1 12 0 552.23 573.45 97.54 o 2 12 0 903.77 977.31 138.52 o 3 12 0 1285.29 1337.99 158.34 o 4 12 0 585.45 568.03 95.25 o 5 12 0 1213.18 1378.14 134.71 o 6 12 0 1035.45 972.81 119.27 o 7 12 0 75.00 51.36 42.25 o 8 12 0 7.32 26.12 55.04 o 9 12 0 228.38 388.04 118.47 o 1 13 0 574.88 503.94 96.79 o 2 13 0 2017.19 1923.49 147.44 o 3 13 0 166.30 103.32 47.04 o 4 13 0 350.41 369.90 81.67 o 5 13 0 59.79 107.59 64.83 o 6 13 0 6.85 33.58 41.17 o 7 13 0 38.87 70.89 76.02 o 8 13 0 551.71 549.42 140.39 o 0 14 0 300.01 321.82 120.80 o 1 14 0 326.73 388.33 92.08 o 2 14 0 10.64 50.57 36.54 o 3 14 0 322.13 346.53 85.47 o 4 14 0 426.90 383.69 83.81 o 5 14 0 238.20 240.57 70.92 o 6 14 0 18.10 39.92 60.17 o 7 14 0 46.08 16.32 62.96 o 1 15 0 329.27 355.32 89.37 o 2 15 0 26.36 101.58 52.37 o 3 15 0 678.15 770.05 121.47 o 4 15 0 2.89 18.13 38.09 o 5 15 0 48.69 55.00 49.49 o 0 16 0 1170.32 1299.86 228.54 o 1 16 0 71.56 67.81 88.15 o 2 16 0 184.47 222.94 67.87 o 3 16 0 5.82 64.62 46.05 o -13 0 1 4294.81 3963.00 320.42 o -11 0 1 465.79 319.95 111.47 o -9 0 1 1093.38 1156.67 154.84 o -7 0 1 1638.54 1555.44 70.14 o -5 0 1 2975.03 3374.45 354.00 o -3 0 1 8106.39 9396.09 208.48 o -1 0 1 11631.24 12250.46 155.31 o 1 0 1 30103.98 33897.39 1519.76 o 3 0 1 10719.81 13416.76 624.28 o 5 0 1 1479.30 1615.59 157.64 o 7 0 1 4232.49 4042.47 436.32 o 9 0 1 418.49 367.99 106.81 o 11 0 1 366.83 465.47 137.59 o 13 0 1 9.46 48.97 70.43 o -14 1 1 2.90 10.54 43.19 o -13 1 1 1.77 4.05 41.87 o -12 1 1 231.21 194.04 68.38 o -11 1 1 311.56 242.18 68.19 o -10 1 1 1237.97 1168.67 118.81 o -9 1 1 2348.38 2132.57 133.22 o -8 1 1 11.24 -23.83 23.83 o -7 1 1 975.51 985.02 41.20 o -6 1 1 4.77 38.81 13.29 o -5 1 1 417.21 325.91 22.13 o -4 1 1 184.15 236.96 18.13 o -3 1 1 80.19 85.07 11.68 o -2 1 1 703.74 739.09 27.11 o -1 1 1 1363.78 1400.14 25.99 o 0 1 1 7044.10 7226.18 180.24 o 1 1 1 7521.32 8233.63 168.63 o 2 1 1 6278.73 6997.25 152.92 o 3 1 1 46.69 32.03 14.18 o 4 1 1 898.97 816.59 37.63 o 5 1 1 813.67 720.74 38.76 o 6 1 1 1083.73 960.06 47.97 o 7 1 1 29.58 63.58 19.85 o 8 1 1 649.98 649.74 46.52 o 9 1 1 2009.53 1849.70 132.41 o 10 1 1 491.00 473.86 151.58 o 11 1 1 455.03 450.87 90.36 o 12 1 1 440.91 359.13 91.19 o 13 1 1 12.53 -29.41 42.05 o 14 1 1 251.14 290.70 87.69 o -14 2 1 135.17 86.98 54.80 o -13 2 1 32.43 51.64 68.33 o -12 2 1 1461.95 1557.89 150.04 o -11 2 1 7.90 -5.97 35.74 o -10 2 1 221.39 261.44 67.67 o -9 2 1 223.01 231.63 59.85 o -8 2 1 2057.99 1963.31 82.48 o -7 2 1 1699.83 1762.92 59.46 o -6 2 1 6.88 9.81 11.58 o -5 2 1 3582.22 4091.87 158.40 o -4 2 1 2312.89 2155.63 45.79 o -3 2 1 360.26 382.57 21.34 o -2 2 1 10392.21 10532.20 83.91 o -1 2 1 3643.22 4191.19 52.10 o 0 2 1 13861.44 14723.01 305.03 o 1 2 1 971.74 996.52 25.92 o 2 2 1 41426.04 43191.75 579.05 o 3 2 1 1045.33 1060.70 34.02 o 4 2 1 461.40 424.60 26.39 o 5 2 1 24.65 37.41 13.97 o 6 2 1 1257.99 1198.57 46.01 o 7 2 1 363.49 421.68 41.89 o 8 2 1 1492.87 1544.12 86.50 o 9 2 1 147.60 146.54 56.57 o 10 2 1 107.92 87.61 50.79 o 11 2 1 147.34 67.44 50.12 o 12 2 1 199.48 309.20 82.24 o 13 2 1 52.10 79.92 49.40 o 14 2 1 52.11 24.45 51.61 o -14 3 1 392.85 544.16 106.69 o -13 3 1 238.85 178.70 72.05 o -12 3 1 84.24 71.96 51.40 o -11 3 1 990.49 956.17 115.47 o -10 3 1 8.56 56.92 31.68 o -9 3 1 734.37 755.23 83.96 o -8 3 1 45.33 33.13 20.63 o -7 3 1 410.09 408.71 31.68 o -6 3 1 5472.56 5677.36 156.21 o -5 3 1 371.89 315.91 25.54 o -4 3 1 47.88 17.05 11.99 o -3 3 1 2040.03 2103.63 47.67 o -2 3 1 286.46 340.10 21.65 o -1 3 1 2820.47 2861.76 96.87 o 0 3 1 5249.19 5072.32 170.66 o 1 3 1 453.59 527.76 27.74 o 2 3 1 19.63 24.15 12.13 o 3 3 1 4265.98 4488.23 84.33 o 4 3 1 13824.78 14361.19 191.30 o 5 3 1 2364.73 2260.06 64.09 o 6 3 1 2373.63 2442.29 74.18 o 7 3 1 755.98 779.48 42.95 o 8 3 1 261.37 286.66 33.90 o 9 3 1 342.26 388.81 80.34 o 10 3 1 198.30 234.51 65.86 o 11 3 1 4.23 19.80 38.48 o 12 3 1 117.01 116.21 60.39 o 13 3 1 284.59 265.91 75.70 o 14 3 1 2.53 6.74 49.63 o -14 4 1 44.27 21.22 46.54 o -13 4 1 377.70 425.43 96.24 o -12 4 1 123.81 143.14 73.46 o -11 4 1 1661.23 1558.71 133.23 o -10 4 1 63.50 68.40 36.52 o -9 4 1 971.77 988.29 79.06 o -8 4 1 1688.67 1806.01 75.08 o -7 4 1 410.09 426.87 35.55 o -6 4 1 107.52 168.22 23.85 o -5 4 1 1471.97 1630.97 51.55 o -4 4 1 360.11 320.66 26.44 o -3 4 1 5760.09 5154.84 82.67 o -2 4 1 18.62 19.53 13.99 o -1 4 1 87.53 78.77 16.56 o 0 4 1 227.99 215.17 23.85 o 1 4 1 1818.70 1669.94 46.23 o 2 4 1 1796.50 1795.46 57.15 o 3 4 1 22013.16 22731.69 433.34 o 4 4 1 2223.99 2369.53 60.80 o 5 4 1 572.07 512.05 35.26 o 6 4 1 1736.34 1929.94 77.47 o 7 4 1 687.91 669.85 43.81 o 8 4 1 426.78 474.24 47.32 o 9 4 1 1496.02 1464.28 120.83 o 10 4 1 319.30 298.92 74.17 o 11 4 1 1092.51 1223.06 134.39 o 12 4 1 48.72 37.40 50.45 o 13 4 1 361.27 466.34 100.31 o -14 5 1 14.03 44.48 54.87 o -13 5 1 783.58 772.83 123.78 o -12 5 1 402.49 368.69 88.16 o -11 5 1 209.08 274.97 70.77 o -10 5 1 19.64 55.69 33.30 o -9 5 1 696.32 793.54 76.18 o -8 5 1 411.67 441.51 46.71 o -7 5 1 58.17 47.27 18.82 o -6 5 1 55.61 55.50 18.03 o -5 5 1 4686.60 4510.50 88.97 o -4 5 1 2647.71 2639.35 66.09 o -3 5 1 8.92 28.81 14.60 o -2 5 1 591.88 709.90 37.40 o -1 5 1 1677.46 1473.14 49.11 o 0 5 1 214.63 166.10 27.43 o 1 5 1 11637.27 11934.74 164.46 o 2 5 1 350.05 337.41 26.73 o 3 5 1 1899.45 1815.82 60.43 o 4 5 1 816.10 728.87 40.31 o 5 5 1 4217.62 3882.76 85.72 o 6 5 1 166.05 210.80 29.46 o 7 5 1 129.77 109.80 25.43 o 8 5 1 429.16 416.39 46.72 o 9 5 1 32.09 32.69 31.34 o 10 5 1 32.63 25.07 43.95 o 11 5 1 1168.89 1124.72 131.13 o 12 5 1 11.86 -14.59 37.56 o 13 5 1 334.69 329.99 86.25 o -13 6 1 71.05 64.69 50.27 o -12 6 1 1964.07 1931.90 288.47 o -11 6 1 4.63 0.07 37.73 o -10 6 1 0.47 41.44 70.43 o -9 6 1 534.41 611.71 72.13 o -8 6 1 1881.63 1825.71 81.87 o -7 6 1 33.11 24.72 18.35 o -6 6 1 773.40 738.94 45.83 o -5 6 1 84.70 74.51 20.23 o -4 6 1 3286.62 3023.91 92.09 o -3 6 1 106.66 76.50 18.29 o -2 6 1 6747.94 6565.13 130.73 o 0 6 1 1954.96 2356.33 81.04 o 1 6 1 50.56 29.75 13.77 o 2 6 1 17904.27 18927.04 192.22 o 3 6 1 6047.96 6232.88 143.54 o 4 6 1 1406.22 1308.77 76.45 o 5 6 1 450.78 488.30 39.25 o 6 6 1 1719.50 1718.03 65.28 o 7 6 1 241.47 294.22 36.49 o 8 6 1 1182.96 1263.73 78.36 o 9 6 1 1011.11 938.89 86.06 o 10 6 1 19.18 47.68 44.19 o 11 6 1 5.38 -17.23 31.28 o 12 6 1 980.42 1101.16 137.16 o 13 6 1 41.15 40.64 54.34 o -13 7 1 12.33 46.27 50.44 o -12 7 1 84.02 65.14 76.49 o -11 7 1 484.24 478.72 91.67 o -10 7 1 1246.42 1316.84 129.44 o -9 7 1 751.84 741.75 76.74 o -8 7 1 50.76 40.40 24.30 o -7 7 1 133.95 165.73 30.43 o -6 7 1 1403.99 1282.58 58.50 o -5 7 1 1498.45 1445.22 59.56 o -4 7 1 578.46 504.44 39.38 o -3 7 1 42.16 35.83 16.97 o -2 7 1 75.09 53.64 20.31 o 0 7 1 6900.63 6519.08 193.21 o 1 7 1 2645.48 2701.85 74.92 o 2 7 1 958.84 915.23 64.69 o 3 7 1 6.53 -2.82 14.56 o 4 7 1 3652.51 3664.09 89.04 o 5 7 1 1429.22 1376.34 59.24 o 6 7 1 2554.97 2542.45 88.47 o 7 7 1 36.59 64.12 25.69 o 8 7 1 4.84 132.32 40.76 o 9 7 1 788.85 779.74 94.34 o 10 7 1 2537.69 2596.71 165.86 o 11 7 1 424.84 395.29 88.86 o 12 7 1 79.69 133.41 62.69 o -13 8 1 683.93 701.07 118.04 o -12 8 1 168.68 193.93 69.17 o -11 8 1 182.66 246.19 72.62 o -10 8 1 200.75 221.04 65.87 o -9 8 1 650.57 666.85 77.41 o -8 8 1 153.44 170.14 38.20 o -7 8 1 1408.72 1361.63 68.63 o -6 8 1 632.13 643.14 49.81 o -5 8 1 181.88 181.70 31.50 o -4 8 1 213.73 224.24 30.84 o -3 8 1 340.97 275.99 31.99 o -2 8 1 926.58 908.89 54.08 o -1 8 1 1888.77 1818.51 76.68 o 0 8 1 915.79 986.61 85.21 o 1 8 1 513.02 489.56 52.17 o 2 8 1 3440.82 3465.68 93.70 o 3 8 1 305.58 273.36 35.25 o 4 8 1 555.61 562.66 43.86 o 5 8 1 66.40 123.42 28.51 o 6 8 1 22.82 39.99 22.41 o 7 8 1 442.14 541.11 50.25 o 8 8 1 499.84 694.23 76.76 o 9 8 1 1019.93 1177.57 105.62 o 10 8 1 39.88 52.59 40.75 o 11 8 1 56.19 49.70 49.87 o 12 8 1 42.61 48.82 50.31 o -12 9 1 98.80 124.73 56.20 o -11 9 1 1086.70 1050.38 130.19 o -10 9 1 50.52 76.17 50.38 o -9 9 1 3024.54 2983.77 119.15 o -8 9 1 1226.34 1292.54 79.64 o -7 9 1 2145.36 2072.39 81.74 o -6 9 1 9.80 25.33 21.63 o -5 9 1 2406.96 2440.19 83.12 o -4 9 1 257.16 264.25 35.98 o -3 9 1 25.98 43.75 18.46 o -2 9 1 150.16 162.42 35.45 o -1 9 1 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