#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218205.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_2218205_Fobs loop_ _publ_author_name 'Song, Wen-Dong' 'Fan, Run-Zhen' 'Wu, Hong-Mian' _publ_section_title ; Aquabis(1H-imidazole-\kN^3^)bis(4-methylbenzoato)-\kO;\kO,O'-nickel(II) ; _journal_coeditor_code NG2442 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m648 _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 101.813 _cell_angle_gamma 90.000 _cell_length_a 18.9456 _cell_length_b 5.8755 _cell_length_c 20.3209 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.8346 _[local]_cod_data_source_file ng2442Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 11 in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 417.30 _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 40.84 55.19 10.85 o 4 0 0 91.30 77.45 15.44 o 6 0 0 2578.59 2415.72 95.36 o 8 0 0 1749.71 1860.01 69.62 o 10 0 0 1364.93 1357.28 54.89 o 12 0 0 13.92 23.74 13.02 o 14 0 0 1263.12 1185.58 67.10 o 16 0 0 2879.94 3174.02 182.76 o 18 0 0 4.63 1.01 19.83 o 20 0 0 943.52 1150.69 77.66 o 22 0 0 150.23 128.96 33.32 o 1 1 0 1.00 1.71 5.34 o 2 1 0 7609.30 4917.36 305.74 o 3 1 0 1560.62 1241.68 46.83 o 4 1 0 11977.96 14208.88 430.63 o 5 1 0 1814.83 1914.92 49.76 o 6 1 0 1277.36 965.71 26.19 o 7 1 0 853.30 809.17 24.11 o 8 1 0 184.77 300.49 20.72 o 9 1 0 337.89 417.00 17.08 o 10 1 0 4116.19 4151.05 111.60 o 11 1 0 22.94 29.94 7.38 o 12 1 0 29.49 8.19 9.16 o 13 1 0 433.90 468.28 26.18 o 14 1 0 925.51 878.38 39.29 o 15 1 0 164.06 148.18 16.91 o 16 1 0 11.23 9.95 12.27 o 17 1 0 14.57 14.75 13.23 o 18 1 0 1872.71 1754.95 88.66 o 19 1 0 57.48 37.51 16.87 o 20 1 0 56.51 29.26 15.54 o 21 1 0 17.17 39.35 16.40 o 0 2 0 16652.38 19694.50 1159.63 o 1 2 0 194.79 238.52 25.74 o 2 2 0 28.54 29.78 6.01 o 3 2 0 2560.43 2468.04 69.05 o 4 2 0 10784.56 12630.98 336.66 o 5 2 0 28.86 27.67 5.46 o 6 2 0 716.10 749.05 23.76 o 7 2 0 1888.08 1905.79 51.52 o 8 2 0 3497.98 3704.72 95.32 o 9 2 0 1143.88 1096.64 32.07 o 10 2 0 33.83 23.69 7.74 o 11 2 0 1803.21 1742.02 57.58 o 12 2 0 1882.52 2053.32 66.86 o 13 2 0 638.92 728.53 32.37 o 14 2 0 346.74 244.28 19.03 o 15 2 0 0.40 12.88 10.98 o 16 2 0 930.58 979.57 40.30 o 17 2 0 226.39 219.55 26.25 o 18 2 0 7.91 7.24 12.96 o 19 2 0 251.25 224.65 21.86 o 20 2 0 157.99 186.44 21.70 o 21 2 0 174.26 184.57 22.94 o 1 3 0 7041.16 7402.58 255.63 o 2 3 0 5060.40 4800.78 169.18 o 3 3 0 520.07 475.17 41.43 o 4 3 0 656.05 776.39 29.78 o 5 3 0 5639.65 5983.78 164.27 o 6 3 0 3079.21 2912.75 84.06 o 7 3 0 1478.44 1620.78 49.83 o 8 3 0 234.91 212.91 17.97 o 9 3 0 116.14 147.09 13.54 o 10 3 0 283.71 256.06 17.56 o 11 3 0 428.42 424.54 23.21 o 12 3 0 48.17 42.51 12.43 o 13 3 0 407.81 386.92 24.04 o 14 3 0 170.67 143.83 16.90 o 15 3 0 88.47 78.32 15.08 o 16 3 0 0.71 -1.82 12.83 o 17 3 0 51.32 47.73 15.30 o 18 3 0 161.21 166.10 20.86 o 19 3 0 494.98 480.81 35.72 o 20 3 0 72.03 95.39 19.78 o 0 4 0 1022.43 1366.78 83.18 o 1 4 0 1531.49 1598.07 65.71 o 2 4 0 34.21 21.05 11.92 o 3 4 0 573.07 534.77 29.49 o 4 4 0 348.53 379.11 25.07 o 5 4 0 1170.10 1078.01 62.96 o 6 4 0 29.51 17.20 10.41 o 7 4 0 998.32 933.30 64.90 o 8 4 0 655.27 674.72 35.09 o 9 4 0 248.81 230.47 21.17 o 10 4 0 189.88 140.12 15.40 o 11 4 0 475.20 411.25 24.79 o 12 4 0 240.18 286.03 26.99 o 13 4 0 224.81 255.58 24.14 o 14 4 0 22.14 18.52 13.29 o 15 4 0 447.05 400.75 27.58 o 16 4 0 182.40 198.01 23.54 o 17 4 0 395.72 451.84 42.52 o 18 4 0 32.62 55.92 20.25 o 1 5 0 782.35 749.23 42.17 o 2 5 0 346.44 338.73 27.68 o 3 5 0 2306.93 2256.85 110.45 o 4 5 0 416.75 484.03 34.27 o 5 5 0 1644.38 1576.46 79.87 o 6 5 0 91.97 71.90 19.70 o 7 5 0 510.15 431.93 35.88 o 8 5 0 100.60 45.70 19.54 o 9 5 0 45.11 51.95 23.17 o 10 5 0 21.91 38.06 21.83 o 11 5 0 829.76 884.14 76.57 o 12 5 0 23.68 -12.53 22.47 o 13 5 0 261.65 183.48 42.07 o 14 5 0 23.76 18.09 22.99 o 15 5 0 648.47 620.10 58.72 o 0 6 0 31.23 26.80 33.45 o 1 6 0 561.06 517.66 47.80 o 2 6 0 62.15 42.40 23.99 o 3 6 0 889.57 854.00 56.13 o 4 6 0 29.75 58.82 23.24 o 5 6 0 117.04 121.71 33.94 o 6 6 0 191.44 164.07 37.21 o 7 6 0 595.60 512.26 84.74 o 8 6 0 67.40 31.56 30.30 o 9 6 0 219.00 230.32 41.00 o 10 6 0 2.39 50.84 26.38 o 11 6 0 34.97 12.60 26.66 o 1 7 0 386.07 432.91 85.70 o 2 7 0 48.23 -8.93 25.75 o -21 0 1 211.85 231.26 37.51 o -19 0 1 650.40 753.16 73.46 o -17 0 1 3.67 -20.67 16.11 o -15 0 1 21.14 46.31 17.99 o -13 0 1 712.88 638.43 43.46 o -11 0 1 779.86 963.33 43.11 o -9 0 1 1372.21 1380.02 54.10 o -7 0 1 8876.46 10498.44 364.43 o -5 0 1 2744.80 2364.85 107.74 o -3 0 1 28030.47 34203.83 2101.20 o 1 0 1 32259.63 33261.54 3008.01 o 3 0 1 10.75 3.69 3.94 o 5 0 1 5269.15 6136.30 266.93 o 7 0 1 1117.13 1187.45 48.09 o 9 0 1 714.42 768.57 35.09 o 11 0 1 1005.45 1078.10 70.39 o 13 0 1 171.68 196.91 24.76 o 15 0 1 622.50 576.23 63.78 o 17 0 1 2121.20 2531.09 124.79 o 19 0 1 239.02 195.76 40.66 o 21 0 1 536.10 536.10 58.84 o -22 1 1 0.36 4.57 16.97 o -21 1 1 915.81 807.60 42.99 o -20 1 1 183.54 176.92 21.98 o -19 1 1 1376.65 1450.44 60.76 o -18 1 1 1.24 2.87 13.86 o -17 1 1 1173.91 1139.11 74.49 o -16 1 1 462.35 515.00 34.98 o -15 1 1 134.08 135.87 18.26 o -14 1 1 128.68 115.51 14.62 o -13 1 1 972.70 811.65 36.12 o -12 1 1 812.94 952.31 52.30 o -11 1 1 3.39 5.28 5.99 o -10 1 1 121.60 74.68 7.96 o -9 1 1 4522.20 4054.97 108.49 o -8 1 1 682.46 688.28 22.06 o -7 1 1 2.89 0.57 3.79 o -6 1 1 3436.20 3168.39 76.92 o -5 1 1 8946.40 6945.56 170.67 o -4 1 1 7966.19 7391.13 225.86 o -3 1 1 16217.44 19473.80 1180.79 o -2 1 1 9256.37 9200.24 788.52 o 1 1 1 207.02 261.00 22.08 o 2 1 1 14737.08 12624.47 484.33 o 3 1 1 17.60 10.80 4.15 o 4 1 1 1460.27 1365.33 47.84 o 5 1 1 97.22 155.13 8.67 o 6 1 1 380.33 376.83 13.61 o 7 1 1 1295.87 966.82 29.07 o 8 1 1 1229.05 1365.50 39.95 o 9 1 1 150.08 230.31 15.70 o 10 1 1 55.47 47.36 7.71 o 11 1 1 4351.57 4108.52 122.52 o 12 1 1 62.52 69.03 12.50 o 13 1 1 53.95 57.62 12.04 o 14 1 1 0.27 -7.39 10.26 o 15 1 1 1689.90 1655.08 62.24 o 16 1 1 1.03 24.11 12.85 o 17 1 1 7.23 23.58 13.69 o 18 1 1 4.28 5.61 14.42 o 19 1 1 1657.62 1544.66 59.92 o 20 1 1 144.99 143.22 20.46 o 21 1 1 731.27 836.32 67.32 o -21 2 1 113.60 115.84 20.10 o -20 2 1 445.93 521.51 40.77 o -19 2 1 325.84 384.83 30.31 o -18 2 1 88.94 68.58 18.55 o -17 2 1 53.52 38.20 13.20 o -16 2 1 476.80 476.22 28.25 o -15 2 1 85.28 107.19 14.49 o -14 2 1 14.25 5.73 10.20 o -13 2 1 458.98 428.20 27.24 o -12 2 1 1190.25 1195.99 44.39 o -11 2 1 1554.47 1640.39 54.28 o -10 2 1 1064.72 1021.59 33.99 o -9 2 1 252.47 297.90 14.59 o -8 2 1 2295.88 2370.46 65.97 o -7 2 1 10200.48 11455.42 281.00 o -6 2 1 4705.07 4308.88 113.27 o -5 2 1 1781.50 1716.87 47.70 o -4 2 1 1266.75 1027.07 33.42 o -3 2 1 918.93 1004.56 33.96 o -2 2 1 1919.77 2034.93 68.22 o -1 2 1 243.76 225.00 17.54 o 0 2 1 775.70 711.88 36.33 o 1 2 1 4162.58 5391.27 229.96 o 2 2 1 139.52 141.19 9.24 o 3 2 1 767.93 606.72 19.11 o 4 2 1 6985.47 6890.12 177.04 o 5 2 1 1592.98 1792.39 49.97 o 6 2 1 1055.10 959.30 32.58 o 7 2 1 20.57 16.11 5.28 o 8 2 1 341.73 371.63 15.42 o 9 2 1 2245.52 2588.41 66.28 o 10 2 1 161.62 148.55 12.79 o 11 2 1 0.62 -2.19 7.99 o 12 2 1 948.16 1008.03 42.02 o 13 2 1 2888.92 3130.56 96.96 o 14 2 1 250.67 271.59 20.33 o 15 2 1 94.05 80.67 13.94 o 16 2 1 292.46 252.87 20.50 o 17 2 1 12.20 16.73 12.70 o 18 2 1 488.57 538.11 30.72 o 19 2 1 143.07 101.99 19.17 o 20 2 1 221.37 175.90 21.62 o 21 2 1 523.76 616.99 47.16 o -20 3 1 55.63 31.80 17.38 o -19 3 1 250.72 275.70 26.35 o -18 3 1 440.20 485.35 31.21 o -17 3 1 245.95 216.78 21.66 o -16 3 1 7.26 12.03 13.12 o -15 3 1 180.54 255.12 25.96 o -14 3 1 29.79 13.24 11.23 o -13 3 1 293.04 251.41 19.50 o -12 3 1 101.31 92.67 13.34 o -11 3 1 271.01 276.66 25.49 o -10 3 1 744.60 667.79 29.59 o -9 3 1 1418.32 1253.83 44.40 o -8 3 1 138.93 109.77 12.40 o -7 3 1 11.61 5.33 6.68 o -6 3 1 598.11 464.38 22.99 o -5 3 1 6380.37 6032.12 174.55 o -4 3 1 1689.73 1929.33 63.89 o -3 3 1 3857.06 4567.94 149.10 o -2 3 1 5082.26 5293.22 185.08 o -1 3 1 3795.01 3247.97 117.19 o 0 3 1 3070.29 3232.15 116.72 o 1 3 1 125.06 129.32 14.08 o 2 3 1 3417.41 3932.01 152.99 o 3 3 1 4187.15 3697.20 109.65 o 4 3 1 11.72 10.56 6.40 o 5 3 1 1489.02 1952.95 58.24 o 6 3 1 1710.71 1760.61 50.92 o 7 3 1 2052.60 1854.87 59.39 o 8 3 1 195.28 212.62 17.09 o 9 3 1 45.15 29.36 9.01 o 10 3 1 277.67 361.13 30.21 o 11 3 1 38.32 8.00 9.38 o 12 3 1 405.52 420.20 25.07 o 13 3 1 140.08 173.55 17.18 o 14 3 1 105.32 88.19 14.92 o 15 3 1 46.21 46.82 13.71 o 16 3 1 1778.29 1756.47 64.98 o 17 3 1 26.91 21.53 15.18 o 18 3 1 21.85 16.58 15.79 o 19 3 1 249.38 200.55 22.13 o -18 4 1 0.63 -4.19 17.69 o -17 4 1 2.29 -1.06 17.17 o -16 4 1 1376.56 1597.46 66.66 o -15 4 1 329.72 343.09 27.88 o -14 4 1 86.15 53.26 15.99 o -13 4 1 15.50 -2.44 13.43 o -12 4 1 56.87 78.09 15.65 o -11 4 1 16.85 41.60 13.38 o -10 4 1 336.26 291.46 22.38 o -9 4 1 259.94 210.90 21.74 o -8 4 1 1410.15 1329.46 55.12 o -7 4 1 670.37 829.02 66.92 o -6 4 1 1232.06 1255.02 78.74 o -5 4 1 2.07 2.96 11.08 o -4 4 1 1177.19 1054.30 45.53 o -3 4 1 123.23 136.77 16.97 o -2 4 1 1063.61 982.42 49.42 o -1 4 1 353.79 341.01 24.48 o 0 4 1 5088.97 5303.56 188.72 o 1 4 1 277.42 263.75 33.32 o 2 4 1 159.38 121.41 14.98 o 3 4 1 0.89 -3.20 9.59 o 4 4 1 422.80 390.14 24.96 o 5 4 1 514.61 529.32 67.54 o 6 4 1 1186.10 1165.70 52.93 o 7 4 1 158.38 137.12 27.48 o 8 4 1 74.29 85.17 14.96 o 9 4 1 124.83 119.09 22.61 o 10 4 1 279.97 310.64 28.00 o 11 4 1 311.47 232.42 19.67 o 12 4 1 274.26 248.26 20.27 o 13 4 1 113.94 107.39 16.68 o 14 4 1 423.41 464.92 40.83 o 15 4 1 169.51 165.99 20.18 o 16 4 1 307.46 336.53 36.04 o 17 4 1 484.61 600.72 39.37 o 18 4 1 372.21 459.99 37.86 o -15 5 1 96.60 99.88 28.26 o -14 5 1 550.07 541.74 48.56 o -13 5 1 0.67 10.00 19.43 o -12 5 1 246.09 276.09 33.14 o -11 5 1 579.02 646.17 49.86 o -10 5 1 817.07 788.50 67.44 o -9 5 1 3.74 -5.08 17.44 o -8 5 1 162.21 156.02 24.22 o -7 5 1 760.05 773.13 52.30 o -6 5 1 1259.42 1295.02 67.41 o -5 5 1 413.42 470.77 44.11 o -4 5 1 1186.20 1369.75 63.14 o -3 5 1 0.01 -0.34 13.63 o -2 5 1 1376.11 1350.01 61.90 o -1 5 1 64.54 55.93 16.62 o 0 5 1 735.34 869.66 52.50 o 1 5 1 457.87 547.39 35.94 o 2 5 1 301.61 417.33 33.91 o 3 5 1 545.75 505.52 44.70 o 4 5 1 254.31 282.62 29.47 o 5 5 1 55.73 98.56 22.81 o 6 5 1 1474.30 1531.44 85.95 o 7 5 1 0.92 14.51 19.99 o 8 5 1 759.42 773.81 57.14 o 9 5 1 23.69 46.24 27.28 o 10 5 1 31.99 73.92 24.18 o 11 5 1 28.05 7.49 22.96 o 12 5 1 669.88 593.02 52.80 o 13 5 1 0.86 -11.38 21.73 o 14 5 1 181.67 146.72 31.04 o 15 5 1 0.63 -7.30 24.02 o -11 6 1 36.00 36.32 28.28 o -10 6 1 168.79 98.46 35.48 o -9 6 1 0.34 0.64 25.00 o -8 6 1 167.23 151.09 45.35 o -7 6 1 0.32 -25.94 25.00 o -6 6 1 180.33 171.09 37.23 o -5 6 1 126.27 83.68 32.11 o -4 6 1 1295.35 1368.83 84.20 o -3 6 1 71.28 90.61 40.60 o -2 6 1 794.61 830.78 61.76 o -1 6 1 31.49 31.07 20.58 o 0 6 1 583.15 618.21 86.87 o 1 6 1 105.32 71.48 22.38 o 2 6 1 97.90 69.10 29.59 o 3 6 1 188.24 154.17 27.73 o 4 6 1 887.25 835.51 55.71 o 5 6 1 188.48 160.51 41.77 o 6 6 1 674.56 723.31 58.20 o 7 6 1 35.40 29.88 24.55 o 8 6 1 191.25 161.82 36.10 o 9 6 1 1.77 22.49 25.14 o 10 6 1 26.70 24.40 27.52 o 11 6 1 0.08 6.59 26.30 o -2 7 1 220.26 155.09 44.78 o -1 7 1 9.75 15.38 27.26 o 0 7 1 23.30 55.12 29.95 o 1 7 1 21.93 18.13 27.94 o -22 0 2 793.80 1063.18 78.16 o -20 0 2 1024.17 1113.46 75.27 o -18 0 2 46.17 55.06 22.91 o -16 0 2 63.81 49.31 18.84 o -14 0 2 499.77 547.44 41.67 o -12 0 2 152.17 148.09 15.07 o -10 0 2 6105.38 6622.00 233.97 o -8 0 2 2054.42 2072.84 77.16 o -6 0 2 6576.64 7736.29 296.03 o -4 0 2 1.07 -6.77 4.52 o 0 0 2 1531.62 1295.81 102.84 o 2 0 2 26043.84 27443.83 1357.80 o 4 0 2 131.31 95.75 10.96 o 6 0 2 200.06 200.85 15.06 o 8 0 2 270.39 270.40 17.62 o 10 0 2 670.17 851.97 41.52 o 12 0 2 218.56 230.48 24.60 o 14 0 2 2883.33 3301.25 151.71 o 16 0 2 80.71 60.09 30.58 o 18 0 2 1970.81 2311.54 154.26 o 20 0 2 143.43 163.42 35.49 o -22 1 2 19.76 43.93 17.63 o -21 1 2 16.83 24.48 16.06 o -20 1 2 618.33 617.87 37.39 o -19 1 2 0.23 0.39 13.70 o -18 1 2 32.68 18.22 13.60 o -17 1 2 30.20 23.45 12.31 o -16 1 2 297.85 295.51 23.76 o -15 1 2 35.58 42.82 12.22 o -14 1 2 257.19 339.53 34.88 o -13 1 2 160.07 183.75 15.73 o -12 1 2 1580.82 1292.17 52.09 o -11 1 2 893.44 907.28 29.28 o -10 1 2 2197.08 2259.64 60.89 o -9 1 2 1243.27 1365.60 46.56 o -8 1 2 5152.68 4394.12 110.49 o -7 1 2 15.51 19.73 4.37 o -6 1 2 908.49 1125.24 31.31 o -5 1 2 298.27 246.82 10.38 o -4 1 2 19220.34 15464.07 589.76 o -3 1 2 14483.37 13958.06 690.98 o 0 1 2 32769.71 20188.91 1232.11 o 1 1 2 668.04 610.98 35.18 o 2 1 2 67.71 57.49 6.06 o 3 1 2 2889.91 2620.92 95.38 o 4 1 2 26.05 14.38 5.97 o 5 1 2 4712.73 4600.71 120.10 o 6 1 2 0.72 0.74 3.81 o 7 1 2 1010.67 987.62 28.81 o 8 1 2 1857.21 1549.74 42.18 o 9 1 2 1840.22 1875.66 53.68 o 10 1 2 79.98 78.47 8.87 o 11 1 2 987.17 960.22 38.44 o 12 1 2 7300.51 6908.93 210.88 o 13 1 2 7.79 -0.95 9.53 o 14 1 2 829.22 867.37 39.46 o 15 1 2 272.50 280.57 22.49 o 16 1 2 2126.17 1845.55 68.97 o 17 1 2 26.94 15.60 13.52 o 18 1 2 22.68 7.23 13.54 o 19 1 2 98.62 77.47 17.29 o 20 1 2 276.91 206.08 24.15 o 21 1 2 145.66 136.19 24.52 o -21 2 2 115.25 70.98 18.36 o -20 2 2 155.59 181.24 21.36 o -19 2 2 560.57 682.74 40.80 o -18 2 2 1335.99 1460.10 54.12 o -17 2 2 3.57 -0.96 11.54 o -16 2 2 18.22 2.85 11.23 o -15 2 2 175.29 198.28 29.77 o -14 2 2 600.62 671.35 32.28 o -13 2 2 367.64 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