#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:04:59 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181139 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/18/2221887.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_2221887_Fobs loop_ _publ_author_name 'Zhu, Kun' 'Chen, Hong' 'Liu, Guang-Xiang' _publ_section_title ; Poly[aqua[\m~2~-1,2-bis(imidazol-1-ylmethyl)benzene-\k^2^N^3^:N^3'^](\m~2~-5-bromobenzene-1,3-dicarboxylato-\k^3^O^1^,O^1'^:O^3^)nickel(II)] ; _journal_coeditor_code AT2774 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m623 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 80.046 _cell_angle_beta 83.233 _cell_angle_gamma 70.004 _cell_length_a 9.1374 _cell_length_b 10.1394 _cell_length_c 12.9642 _exptl_crystal_F_000 564.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file at2774Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' K2 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 191.09 _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, -z' 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 7885.08 8405.43 73.25 o 2 0 0 292.16 298.69 8.29 o 3 0 0 11930.26 12745.15 114.58 o 4 0 0 22353.62 23345.13 202.69 o 5 0 0 2541.22 2437.63 37.05 o 6 0 0 12.98 12.30 9.04 o 7 0 0 1166.48 1206.16 79.70 o 8 0 0 350.40 374.45 40.99 o 9 0 0 229.91 261.95 39.42 o 10 0 0 0.27 4.95 26.33 o -9 1 0 82.72 69.39 27.48 o -8 1 0 1519.55 1375.75 74.00 o -7 1 0 129.00 104.85 16.47 o -6 1 0 505.45 548.29 27.02 o -5 1 0 376.37 469.48 24.56 o -4 1 0 5855.35 5843.55 63.04 o -3 1 0 9149.05 9540.50 89.75 o -2 1 0 3746.52 3819.88 54.17 o -1 1 0 811.48 820.74 16.98 o 0 1 0 319.02 306.97 12.07 o 1 1 0 2980.78 2887.18 52.26 o 2 1 0 12410.79 13033.47 200.94 o 3 1 0 185.52 198.80 8.12 o 4 1 0 713.21 663.98 17.52 o 5 1 0 1936.30 1904.15 31.68 o 6 1 0 521.98 530.83 17.96 o 7 1 0 128.23 148.84 26.29 o 8 1 0 161.70 126.12 28.67 o 9 1 0 268.62 242.15 37.84 o 10 1 0 66.69 69.05 31.20 o -9 2 0 80.29 82.48 31.55 o -8 2 0 9.91 0.00 18.04 o -7 2 0 132.37 96.72 17.56 o -6 2 0 76.32 124.19 19.33 o -5 2 0 419.19 430.41 24.38 o -4 2 0 2064.57 2061.04 58.30 o -3 2 0 50.34 51.55 8.71 o -2 2 0 1898.48 1868.97 36.59 o -1 2 0 87.94 94.33 8.86 o 0 2 0 7313.44 7208.96 66.04 o 1 2 0 2599.35 2552.48 28.20 o 2 2 0 70.28 75.87 4.78 o 3 2 0 7484.83 7660.99 85.18 o 4 2 0 1049.76 964.04 19.13 o 5 2 0 238.09 248.61 11.64 o 6 2 0 85.92 68.77 8.37 o 7 2 0 584.88 656.49 42.12 o 8 2 0 520.98 481.04 44.14 o 9 2 0 96.12 113.84 30.09 o 10 2 0 24.54 51.89 28.17 o -9 3 0 30.16 38.92 29.32 o -8 3 0 145.60 134.69 23.12 o -7 3 0 247.16 243.25 31.20 o -6 3 0 375.20 367.54 28.65 o -5 3 0 1509.27 1637.14 70.10 o -4 3 0 113.12 110.36 22.57 o -3 3 0 3838.59 3969.85 68.69 o -2 3 0 3621.17 3634.15 60.82 o -1 3 0 6696.57 6743.22 102.32 o 0 3 0 1270.22 1375.84 21.22 o 1 3 0 303.42 340.67 12.22 o 2 3 0 876.46 940.62 17.09 o 3 3 0 55.26 51.47 5.34 o 4 3 0 395.21 381.26 14.27 o 5 3 0 22.88 13.95 6.67 o 6 3 0 340.94 368.79 20.90 o 7 3 0 196.94 153.02 16.43 o 8 3 0 1.13 12.50 11.98 o 9 3 0 165.87 142.63 30.55 o 10 3 0 134.55 155.29 36.69 o -8 4 0 32.66 11.44 24.64 o -7 4 0 399.34 347.07 37.79 o -6 4 0 447.57 435.20 32.05 o -5 4 0 425.70 321.20 24.80 o -4 4 0 2.11 30.29 10.97 o -3 4 0 80.07 78.58 12.66 o -2 4 0 2741.82 2704.21 35.83 o -1 4 0 821.60 768.40 21.51 o 0 4 0 1501.73 1465.50 24.61 o 1 4 0 143.52 152.79 8.18 o 2 4 0 1601.99 1656.03 32.62 o 3 4 0 7216.44 7423.18 76.54 o 4 4 0 3387.56 3289.10 43.79 o 5 4 0 20.45 12.98 5.30 o 6 4 0 2267.75 2186.37 69.03 o 7 4 0 1089.90 1222.89 39.94 o 8 4 0 111.54 138.69 17.69 o 9 4 0 8.76 4.82 12.14 o 10 4 0 49.39 54.04 27.71 o -7 5 0 21.51 8.29 16.47 o -6 5 0 758.24 711.62 38.95 o -5 5 0 1449.51 1443.97 50.06 o -4 5 0 361.95 402.32 26.43 o -3 5 0 31.64 36.01 11.53 o -2 5 0 3207.02 3175.38 101.62 o -1 5 0 2547.19 2467.22 41.12 o 0 5 0 4000.73 3877.15 49.74 o 1 5 0 3.47 6.47 4.50 o 2 5 0 3151.51 2985.48 41.49 o 3 5 0 3106.54 3203.90 43.85 o 4 5 0 477.85 485.32 16.17 o 5 5 0 10.76 14.91 8.24 o 6 5 0 143.43 119.12 15.10 o 7 5 0 457.39 441.89 37.31 o 8 5 0 0.53 0.00 11.40 o 9 5 0 21.03 21.53 13.89 o 10 5 0 39.04 22.57 22.03 o -7 6 0 28.92 20.65 18.51 o -6 6 0 0.48 24.91 16.12 o -5 6 0 630.87 596.38 35.81 o -4 6 0 46.73 65.01 35.68 o -3 6 0 11.74 26.66 12.60 o -2 6 0 133.62 129.57 16.04 o -1 6 0 183.42 193.63 11.94 o 0 6 0 660.93 673.79 19.79 o 1 6 0 264.19 245.75 12.69 o 2 6 0 274.99 254.75 15.37 o 3 6 0 201.15 216.67 19.21 o 4 6 0 329.78 329.06 14.82 o 5 6 0 17.27 21.45 9.02 o 6 6 0 809.01 811.87 32.07 o 7 6 0 434.53 457.95 26.67 o 8 6 0 62.69 48.97 14.86 o 9 6 0 4.97 0.00 14.59 o 10 6 0 169.82 173.69 63.23 o -6 7 0 301.55 341.46 79.45 o -5 7 0 402.45 381.04 32.61 o -4 7 0 0.65 0.00 12.55 o -3 7 0 194.76 197.00 22.05 o -2 7 0 4406.82 4274.99 96.70 o -1 7 0 2043.12 2041.72 51.96 o 0 7 0 409.80 400.22 21.74 o 1 7 0 328.27 375.57 16.75 o 2 7 0 5146.33 4940.24 91.93 o 3 7 0 1859.85 1788.20 35.14 o 4 7 0 680.04 718.70 22.30 o 5 7 0 147.96 159.77 16.61 o 6 7 0 584.39 539.11 43.29 o 7 7 0 267.19 291.93 36.23 o 8 7 0 181.20 110.58 27.79 o 9 7 0 0.74 33.89 23.07 o 10 7 0 9.73 3.38 22.72 o -5 8 0 57.29 86.63 34.35 o -4 8 0 2.09 0.00 14.46 o -3 8 0 27.59 24.68 23.57 o -2 8 0 7.55 0.00 18.35 o -1 8 0 13.06 4.30 18.54 o 0 8 0 229.15 243.22 33.81 o 1 8 0 99.73 110.95 15.47 o 2 8 0 531.26 470.17 25.78 o 3 8 0 791.89 875.77 34.29 o 4 8 0 295.32 330.62 77.70 o 5 8 0 200.29 207.07 30.17 o 6 8 0 356.27 401.74 41.41 o 7 8 0 395.21 387.27 41.45 o 8 8 0 1.96 0.00 19.46 o 9 8 0 343.72 453.02 49.55 o 10 8 0 89.53 70.47 30.94 o -4 9 0 22.24 15.01 29.52 o -3 9 0 53.82 70.43 33.28 o -2 9 0 400.10 304.17 43.99 o -1 9 0 730.34 847.20 61.14 o 0 9 0 34.86 24.33 21.61 o 1 9 0 1132.78 1325.82 68.17 o 3 9 0 1028.10 1052.81 40.18 o 4 9 0 544.74 525.44 43.14 o 5 9 0 1947.41 1853.72 80.72 o 6 9 0 1196.87 1178.12 66.36 o 7 9 0 221.64 245.60 37.58 o 8 9 0 399.37 511.97 53.04 o 9 9 0 826.97 826.43 63.56 o -2 10 0 439.90 482.26 57.11 o -1 10 0 763.74 719.42 63.48 o 0 10 0 3.89 22.61 23.80 o 1 10 0 790.94 784.25 58.88 o 2 10 0 659.77 723.49 53.04 o 3 10 0 410.39 413.62 28.93 o 4 10 0 3.89 0.00 17.23 o 5 10 0 91.98 88.05 27.71 o 6 10 0 46.39 29.40 24.26 o 7 10 0 44.99 65.71 30.05 o 8 10 0 88.39 84.78 32.97 o -1 11 0 37.83 93.84 37.00 o 0 11 0 334.43 311.70 48.05 o 1 11 0 222.23 276.19 44.87 o 3 11 0 75.33 100.41 26.98 o 4 11 0 374.65 347.39 42.18 o 5 11 0 502.77 559.95 52.51 o 6 11 0 273.45 302.02 43.45 o 7 11 0 0.18 14.05 27.40 o 4 12 0 27.36 62.87 27.44 o -7 -11 1 0.58 0.00 22.99 o -6 -11 1 6.91 0.00 22.65 o -5 -11 1 86.84 83.60 27.94 o -4 -11 1 44.60 85.02 28.02 o -3 -11 1 122.35 111.50 30.97 o -2 -11 1 475.39 421.85 49.55 o 0 -11 1 450.39 478.47 56.00 o -8 -10 1 254.41 216.63 42.10 o -7 -10 1 165.18 120.83 34.81 o -6 -10 1 1.56 7.60 22.30 o -5 -10 1 1398.60 1420.43 75.15 o -4 -10 1 1817.70 1877.28 84.21 o -3 -10 1 437.93 468.18 59.93 o -2 -10 1 35.26 71.96 17.33 o -1 -10 1 1551.98 1680.19 83.83 o 0 -10 1 1039.54 1020.37 69.16 o 1 -10 1 246.20 307.01 47.44 o 2 -10 1 0.57 50.55 31.32 o -9 -9 1 28.85 10.17 24.56 o -8 -9 1 352.44 379.67 48.63 o -7 -9 1 675.84 717.39 56.34 o -6 -9 1 171.97 127.24 31.40 o -5 -9 1 91.52 60.14 24.45 o -4 -9 1 267.56 324.59 37.19 o -3 -9 1 465.32 487.86 52.16 o -2 -9 1 5.17 3.51 8.87 o -1 -9 1 13.23 10.48 18.96 o 0 -9 1 7.91 0.00 17.12 o 1 -9 1 233.43 208.45 37.46 o 2 -9 1 3.95 0.00 21.07 o 3 -9 1 128.96 93.96 33.08 o 4 -9 1 1.48 0.00 23.95 o -10 -8 1 3.17 0.00 24.68 o -9 -8 1 29.51 2.49 20.76 o -8 -8 1 3.40 10.75 21.69 o -7 -8 1 285.01 243.84 36.46 o -6 -8 1 17.71 12.13 17.73 o -5 -8 1 298.88 266.94 34.51 o -4 -8 1 96.24 72.19 38.13 o -3 -8 1 94.47 82.18 15.02 o -2 -8 1 1064.19 1124.16 38.90 o -1 -8 1 231.66 252.42 20.69 o 0 -8 1 259.92 236.09 33.08 o 1 -8 1 46.40 66.02 24.30 o 2 -8 1 218.01 203.27 35.16 o 3 -8 1 8.37 28.90 25.22 o 4 -8 1 369.81 397.90 51.09 o 5 -8 1 41.76 53.89 31.93 o -10 -7 1 139.26 124.82 34.01 o -9 -7 1 49.31 58.03 26.37 o -8 -7 1 559.66 498.04 46.94 o -7 -7 1 12.86 17.50 18.62 o -6 -7 1 801.25 897.52 54.19 o -5 -7 1 496.15 493.86 39.34 o -4 -7 1 985.86 1008.45 50.86 o -3 -7 1 59.00 59.13 12.34 o -2 -7 1 485.55 463.28 23.62 o -1 -7 1 26.34 11.91 18.48 o 0 -7 1 27.52 20.01 9.90 o 1 -7 1 453.40 418.75 48.34 o 2 -7 1 259.73 264.29 22.43 o 3 -7 1 253.25 271.01 24.64 o 4 -7 1 78.21 65.79 18.50 o 5 -7 1 694.93 715.79 41.28 o 6 -7 1 331.19 273.38 31.30 o -10 -6 1 1.53 14.39 23.18 o -9 -6 1 10.38 0.00 16.70 o -8 -6 1 3.68 0.00 17.04 o -7 -6 1 187.41 167.27 22.20 o -6 -6 1 199.51 211.65 25.81 o -5 -6 1 621.13 615.71 25.95 o -4 -6 1 260.11 213.45 13.97 o -3 -6 1 95.53 78.48 10.24 o -2 -6 1 2381.96 2408.67 38.06 o -1 -6 1 3955.23 4116.65 68.84 o 0 -6 1 2309.52 2308.60 38.10 o 1 -6 1 646.14 674.64 20.31 o 2 -6 1 3470.93 3544.13 71.03 o 3 -6 1 1670.48 1601.57 52.43 o 4 -6 1 325.08 389.60 28.65 o 5 -6 1 73.89 52.15 20.30 o 6 -6 1 363.12 429.31 39.96 o 7 -6 1 264.07 223.22 30.03 o -10 -5 1 349.55 364.05 44.64 o -9 -5 1 96.90 90.28 18.74 o -8 -5 1 1.41 0.00 8.93 o -7 -5 1 458.28 496.91 26.93 o -6 -5 1 1565.42 1537.11 42.24 o -5 -5 1 846.30 832.33 22.66 o -4 -5 1 51.58 58.12 7.71 o -3 -5 1 829.96 874.99 41.13 o -2 -5 1 3835.15 3868.89 48.74 o -1 -5 1 2489.93 2451.99 42.84 o 0 -5 1 63.11 70.02 7.22 o 1 -5 1 77.25 65.19 7.31 o 2 -5 1 906.10 972.21 32.61 o 3 -5 1 492.94 492.12 26.36 o 4 -5 1 203.46 174.03 27.54 o 5 -5 1 27.49 24.44 13.34 o 6 -5 1 20.87 24.80 15.50 o 7 -5 1 23.44 43.54 30.78 o -10 -4 1 15.90 29.05 24.03 o -9 -4 1 311.00 339.19 26.53 o -8 -4 1 5.81 18.78 12.14 o -7 -4 1 97.08 102.89 14.99 o -6 -4 1 12.79 16.26 9.44 o -5 -4 1 6.30 3.10 5.49 o -4 -4 1 4.80 5.74 5.22 o -3 -4 1 3917.66 3989.85 49.93 o -2 -4 1 5507.75 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