#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/90/2219084.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_2219084_Fobs loop_ _publ_author_name 'Chen, Fa-Yun' 'Zhang, Shu-Hua' 'Ge, Chen-Min' _publ_section_title ; cis-Aquabis(2,4-dichloro-6-formylphenolato-\k^2^O,O')(N,N-dimethylformamide-\kO)nickel(II) ; _journal_coeditor_code LH2644 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1068 _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 92.440 _cell_angle_gamma 90.000 _cell_length_a 10.4041 _cell_length_b 9.6130 _cell_length_c 22.1611 _exptl_crystal_F_000 1072.00 _reflns_d_resolution_high 0.8347 _[local]_cod_data_source_file lh2644Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ni1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 272.52 _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 10683.71 12705.94 216.69 o 2 0 0 12163.80 13849.62 233.22 o 3 0 0 15101.23 16479.69 279.19 o 4 0 0 2762.38 2701.18 65.84 o 5 0 0 11458.09 11942.14 219.33 o 6 0 0 4214.90 3981.59 96.43 o 7 0 0 11746.11 11680.11 226.78 o 8 0 0 2912.37 2657.47 83.00 o 9 0 0 17.18 -3.73 20.34 o 10 0 0 2018.75 1942.58 77.64 o 11 0 0 93.10 65.68 21.58 o 1 1 0 12158.14 13564.78 178.67 o 2 1 0 1672.62 1903.94 43.42 o 3 1 0 1092.28 1290.51 53.07 o 4 1 0 8.35 59.97 12.97 o 5 1 0 1092.80 1758.81 56.29 o 6 1 0 293.87 408.92 29.74 o 7 1 0 3048.24 3018.27 61.48 o 8 1 0 309.01 314.08 24.30 o 9 1 0 282.44 325.90 26.29 o 10 1 0 53.26 96.14 16.16 o 11 1 0 33.83 34.12 31.64 o 0 2 0 5430.03 5806.97 80.08 o 1 2 0 3348.77 3746.97 79.35 o 2 2 0 109.25 199.79 11.56 o 3 2 0 384.91 479.95 17.40 o 4 2 0 323.29 484.61 17.20 o 5 2 0 3107.86 3153.19 54.57 o 6 2 0 222.34 299.40 32.43 o 7 2 0 633.28 686.51 25.04 o 8 2 0 12.91 12.90 11.82 o 9 2 0 93.24 127.83 18.82 o 10 2 0 94.41 137.18 19.01 o 11 2 0 172.70 225.27 29.33 o 1 3 0 3590.14 3850.92 87.58 o 2 3 0 11143.14 12222.44 267.47 o 3 3 0 458.41 414.07 24.15 o 4 3 0 6360.58 6122.13 118.59 o 5 3 0 431.93 504.43 39.40 o 6 3 0 9091.17 8585.55 93.99 o 7 3 0 2767.20 2726.61 68.72 o 8 3 0 234.55 283.03 32.12 o 9 3 0 1310.93 1271.92 38.38 o 10 3 0 52.32 84.39 18.72 o 11 3 0 343.18 361.73 39.56 o 0 4 0 2008.64 1923.79 44.32 o 1 4 0 9883.80 9496.86 135.72 o 2 4 0 3736.93 3821.75 83.32 o 3 4 0 1274.13 1188.02 29.85 o 4 4 0 88.69 206.22 58.58 o 5 4 0 2010.24 2045.20 42.75 o 6 4 0 8.29 48.47 14.41 o 7 4 0 1939.62 1857.28 52.12 o 8 4 0 0.82 11.72 14.40 o 9 4 0 277.54 414.06 25.95 o 10 4 0 1846.50 1756.02 61.29 o 11 4 0 32.81 68.83 26.61 o 1 5 0 85.87 65.42 13.41 o 2 5 0 1.99 -10.84 10.00 o 3 5 0 78.00 55.07 12.92 o 4 5 0 642.78 660.17 26.13 o 5 5 0 545.03 470.36 27.04 o 6 5 0 55.22 121.54 31.83 o 7 5 0 493.39 465.01 26.25 o 8 5 0 2317.00 2290.53 54.03 o 9 5 0 686.26 677.81 32.50 o 10 5 0 233.48 256.02 34.97 o 11 5 0 1103.07 985.42 52.07 o 0 6 0 1509.90 1400.24 45.93 o 1 6 0 279.43 398.50 25.62 o 2 6 0 831.74 992.10 47.35 o 3 6 0 169.29 222.11 36.19 o 4 6 0 536.67 543.63 27.12 o 5 6 0 1657.78 1621.56 44.54 o 6 6 0 1167.76 1149.29 55.65 o 7 6 0 712.18 696.82 32.34 o 8 6 0 180.22 165.10 24.08 o 9 6 0 43.45 102.45 23.03 o 10 6 0 267.53 284.33 38.41 o 1 7 0 2346.48 2310.30 52.60 o 2 7 0 583.81 528.10 29.12 o 3 7 0 2404.95 2437.18 55.70 o 4 7 0 3876.77 3654.25 70.49 o 5 7 0 15.02 44.00 17.70 o 6 7 0 206.33 203.17 24.98 o 7 7 0 5.98 -11.48 16.75 o 8 7 0 980.62 1082.89 48.29 o 9 7 0 544.92 574.83 43.52 o 0 8 0 79.59 54.73 31.91 o 1 8 0 321.72 353.76 29.07 o 2 8 0 684.47 720.46 34.55 o 3 8 0 304.46 354.38 29.96 o 4 8 0 834.98 953.83 84.04 o 5 8 0 187.48 184.82 25.97 o 6 8 0 43.52 75.42 25.97 o 7 8 0 23.63 36.20 23.74 o 8 8 0 109.51 96.39 25.12 o 1 9 0 55.11 90.94 29.15 o 2 9 0 7.86 43.57 20.50 o 3 9 0 9.66 24.65 19.63 o 4 9 0 8.93 2.96 20.59 o 5 9 0 4.75 23.59 20.39 o 6 9 0 108.62 96.62 26.05 o 7 9 0 128.60 175.35 28.87 o 0 10 0 1222.28 1327.30 83.69 o 1 10 0 70.94 61.68 28.76 o 2 10 0 528.24 585.99 45.05 o 3 10 0 371.11 382.44 34.28 o 4 10 0 37.04 30.26 22.56 o 5 10 0 347.15 363.16 34.76 o 6 10 0 1.26 -30.57 20.38 o 1 11 0 83.03 143.89 36.10 o 2 11 0 50.08 91.23 33.51 o 3 11 0 0.37 19.97 29.59 o -11 1 1 16.22 3.94 17.04 o -10 1 1 808.61 780.13 29.87 o -9 1 1 942.52 892.02 30.11 o -8 1 1 41.56 47.83 21.66 o -7 1 1 3257.33 3508.65 69.22 o -6 1 1 1621.13 1740.07 43.07 o -5 1 1 108.43 310.16 36.02 o -4 1 1 3012.58 3372.92 86.49 o -3 1 1 1206.29 1337.41 30.71 o -2 1 1 9379.44 10098.45 103.91 o -1 1 1 6934.88 7538.16 81.28 o 0 1 1 30993.72 33584.48 352.48 o 1 1 1 1310.36 1338.52 17.65 o 2 1 1 4547.93 4811.22 46.56 o 3 1 1 5245.61 5181.64 71.84 o 4 1 1 2315.67 2382.82 68.75 o 5 1 1 25568.01 28020.82 434.85 o 6 1 1 601.70 631.81 24.89 o 7 1 1 734.22 811.07 52.99 o 8 1 1 192.71 206.49 42.55 o 9 1 1 1452.55 1372.85 43.23 o 10 1 1 1008.39 1009.35 38.89 o 11 1 1 205.40 158.93 38.12 o -12 2 1 410.80 408.53 50.54 o -11 2 1 146.94 165.69 30.98 o -10 2 1 120.15 131.02 19.30 o -9 2 1 274.65 261.69 21.92 o -8 2 1 196.76 241.43 23.22 o -7 2 1 49.12 146.16 15.92 o -6 2 1 408.96 487.85 21.82 o -5 2 1 1856.01 2123.72 62.99 o -4 2 1 788.35 1033.20 24.53 o -3 2 1 100.42 127.55 9.91 o -2 2 1 1221.97 1223.34 22.83 o -1 2 1 774.11 931.03 19.19 o 0 2 1 5.45 15.38 4.08 o 1 2 1 167.63 144.58 8.88 o 2 2 1 7225.35 7213.71 68.52 o 3 2 1 6222.06 6299.57 62.74 o 4 2 1 8562.93 8979.50 91.58 o 5 2 1 171.03 318.01 38.55 o 6 2 1 1414.71 1590.71 42.12 o 7 2 1 1289.43 1292.88 27.83 o 8 2 1 343.78 343.75 18.16 o 9 2 1 134.72 166.98 19.42 o 10 2 1 486.51 424.66 24.66 o 11 2 1 157.57 193.76 28.65 o -12 3 1 424.38 349.22 51.86 o -11 3 1 169.25 207.14 43.79 o -10 3 1 197.15 198.91 22.90 o -9 3 1 53.96 94.31 28.27 o -8 3 1 914.45 821.52 29.66 o -7 3 1 178.76 264.19 25.27 o -6 3 1 3.22 -25.15 16.77 o -5 3 1 6671.50 6329.99 69.86 o -4 3 1 5148.28 4966.56 174.57 o -3 3 1 1114.87 1010.92 24.77 o -2 3 1 5395.76 5697.92 76.62 o -1 3 1 186.28 208.93 12.47 o 0 3 1 3055.23 2986.33 37.23 o 1 3 1 304.45 243.35 11.96 o 2 3 1 2103.20 2184.08 28.71 o 3 3 1 1234.01 1165.55 19.72 o 4 3 1 509.44 686.75 26.29 o 5 3 1 977.87 917.31 21.09 o 6 3 1 102.37 185.75 29.97 o 7 3 1 1638.52 1646.02 38.89 o 8 3 1 840.82 798.78 29.43 o 9 3 1 739.99 724.31 30.23 o 10 3 1 1084.03 979.48 48.68 o 11 3 1 2.85 10.46 19.05 o -11 4 1 716.90 735.31 61.72 o -10 4 1 244.75 347.55 28.78 o -9 4 1 568.68 597.26 30.15 o -8 4 1 1084.20 1089.36 35.80 o -7 4 1 338.09 411.60 23.44 o -6 4 1 764.72 748.42 50.56 o -5 4 1 2855.62 2872.46 102.59 o -4 4 1 4165.18 3898.52 63.94 o -3 4 1 1480.83 1684.30 35.78 o -2 4 1 1120.25 1328.21 34.18 o -1 4 1 1373.63 1402.90 83.04 o 0 4 1 3316.52 3500.29 97.58 o 1 4 1 327.93 443.46 36.67 o 2 4 1 5869.72 5964.26 74.50 o 3 4 1 1984.38 1996.22 39.11 o 4 4 1 335.16 370.44 18.37 o 5 4 1 143.27 333.69 49.61 o 6 4 1 1274.85 1256.63 34.80 o 7 4 1 2.30 20.55 16.40 o 8 4 1 99.79 94.71 27.15 o 9 4 1 1464.17 1509.48 43.25 o 10 4 1 181.17 210.58 31.14 o 11 4 1 1381.91 1270.61 55.64 o -11 5 1 201.91 215.91 48.60 o -10 5 1 357.05 396.25 37.63 o -9 5 1 2.65 61.15 18.79 o -8 5 1 17.47 163.04 21.07 o -7 5 1 669.32 649.36 28.90 o -6 5 1 175.58 255.35 29.96 o -5 5 1 689.23 790.16 40.05 o -4 5 1 1093.43 1109.87 33.56 o -3 5 1 355.47 319.77 20.31 o -2 5 1 196.59 157.05 22.88 o -1 5 1 1734.15 1698.34 37.63 o 0 5 1 464.14 594.75 24.23 o 1 5 1 602.62 600.80 23.61 o 2 5 1 42.29 60.11 12.94 o 3 5 1 37.36 4.32 11.97 o 4 5 1 718.62 803.17 63.11 o 5 5 1 666.27 725.44 28.32 o 6 5 1 516.68 502.83 35.82 o 7 5 1 60.79 147.55 42.85 o 8 5 1 577.70 529.09 41.57 o 9 5 1 74.85 141.45 50.00 o 10 5 1 216.92 293.84 37.01 o 11 5 1 189.97 240.35 36.57 o -10 6 1 606.55 574.26 41.91 o -9 6 1 798.34 800.44 37.40 o -8 6 1 457.07 485.36 32.83 o -7 6 1 326.44 424.33 30.12 o -6 6 1 3126.00 3186.36 64.45 o -5 6 1 1220.55 1140.58 37.80 o -4 6 1 740.80 708.46 29.64 o -3 6 1 4070.90 4069.56 69.49 o -2 6 1 1136.51 1124.53 34.40 o -1 6 1 35.01 54.00 14.71 o 0 6 1 33.23 40.51 18.59 o 1 6 1 5007.71 4975.62 76.92 o 2 6 1 7669.01 7537.99 102.99 o 3 6 1 49.25 46.00 14.70 o 4 6 1 1423.45 1342.18 38.62 o 5 6 1 0.51 17.92 14.57 o 6 6 1 6.28 33.08 16.65 o 7 6 1 444.53 402.65 47.14 o 8 6 1 195.91 196.20 25.31 o 9 6 1 1419.06 1339.98 67.08 o 10 6 1 38.58 54.13 27.14 o -9 7 1 213.65 228.06 33.11 o -8 7 1 13.90 44.68 21.92 o -7 7 1 160.22 169.55 23.80 o -6 7 1 237.48 199.15 24.62 o -5 7 1 481.73 489.61 31.43 o -4 7 1 2172.30 2258.21 72.03 o -3 7 1 995.04 967.85 38.70 o -2 7 1 391.02 431.32 27.18 o -1 7 1 505.15 587.94 43.79 o 0 7 1 292.46 304.58 25.10 o 1 7 1 360.13 500.59 28.56 o 2 7 1 935.57 816.32 60.96 o 3 7 1 117.95 166.64 21.52 o 4 7 1 119.10 175.51 26.91 o 5 7 1 19.41 13.62 16.60 o 6 7 1 22.62 35.31 17.81 o 7 7 1 79.97 53.67 23.26 o 8 7 1 90.49 73.31 22.69 o 9 7 1 36.47 32.13 27.51 o -8 8 1 110.46 95.16 24.89 o -7 8 1 22.40 32.53 24.12 o -6 8 1 784.67 697.18 35.76 o -5 8 1 695.22 586.38 32.76 o -4 8 1 1474.70 1438.15 50.08 o -3 8 1 775.04 797.77 36.01 o -2 8 1 655.34 622.12 32.49 o -1 8 1 213.59 266.01 37.15 o 0 8 1 71.36 46.78 23.57 o 1 8 1 41.19 51.66 18.48 o 2 8 1 1853.52 1787.77 50.26 o 3 8 1 185.58 237.27 26.08 o 4 8 1 2044.80 1896.66 87.17 o 5 8 1 37.40 55.74 20.37 o 6 8 1 197.08 175.94 25.71 o 7 8 1 70.53 39.90 21.10 o 8 8 1 1.37 -11.89 27.64 o -7 9 1 101.72 115.16 27.31 o -6 9 1 26.42 41.54 21.78 o -5 9 1 740.85 742.35 45.37 o -4 9 1 351.27 396.60 34.06 o -3 9 1 211.97 241.01 28.24 o -2 9 1 514.76 556.88 34.08 o -1 9 1 180.13 169.47 31.13 o 0 9 1 1038.57 1052.59 50.31 o 1 9 1 561.84 535.40 39.60 o 2 9 1 736.86 755.35 36.81 o 3 9 1 1100.17 1083.14 43.18 o 4 9 1 29.03 -2.11 19.40 o 5 9 1 542.11 535.01 34.64 o 6 9 1 1.02 -26.37 17.58 o 7 9 1 524.65 576.57 46.89 o -6 10 1 18.39 -20.57 21.82 o -5 10 1 31.10 9.44 23.15 o -4 10 1 1.32 -29.20 19.47 o -3 10 1 36.91 36.57 22.61 o -2 10 1 2.30 24.45 27.86 o -1 10 1 86.89 78.79 30.38 o 0 10 1 42.79 129.71 32.36 o 1 10 1 2.09 8.97 24.18 o 2 10 1 23.88 63.53 23.29 o 3 10 1 150.19 208.19 29.09 o 4 10 1 115.69 103.53 33.53 o 5 10 1 37.17 71.51 25.09 o 6 10 1 1.94 -2.66 23.54 o -3 11 1 49.93 38.82 32.63 o -2 11 1 337.80 441.42 48.73 o -1 11 1 1.44 9.41 32.76 o 0 11 1 246.85 265.91 56.21 o 1 11 1 116.93 131.22 34.98 o 2 11 1 125.32 222.86 40.24 o 3 11 1 221.53 211.69 47.51 o -12 0 2 787.61 528.87 37.89 o -11 0 2 324.47 338.04 45.03 o -10 0 2 674.04 567.77 46.66 o -9 0 2 1864.49 1713.78 70.50 o -8 0 2 176.59 223.60 31.37 o -7 0 2 4557.37 4581.19 115.45 o -6 0 2 231.41 243.63 25.85 o -5 0 2 2941.21 2849.63 76.40 o -4 0 2 5688.42 6840.92 137.42 o -3 0 2 16951.36 18239.13 311.17 o -2 0 2 17950.05 18090.36 218.86 o -1 0 2 53.59 32.72 3.98 o 0 0 2 9025.94 9401.12 169.95 o 1 0 2 9.85 30.20 5.75 o 2 0 2 23615.39 26674.93 315.98 o 3 0 2 89.14 91.46 10.33 o 4 0 2 202.84 161.49 15.61 o 5 0 2 1824.84 1796.93 52.33 o 6 0 2 676.87 560.39 31.13 o 7 0 2 1241.83 1218.06 49.38 o 8 0 2 1707.34 1707.65 62.50 o 11 0 2 20.94 -27.72 20.88 o -12 1 2 125.75 97.76 24.56 o -11 1 2 5.90 -17.58 14.45 o -10 1 2 2224.54 1956.31 182.06 o -9 1 2 3.42 27.22 16.15 o -8 1 2 149.15 133.07 16.24 o -7 1 2 0.52 154.19 26.47 o -6 1 2 5672.36 5773.30 76.58 o -5 1 2 27.24 15.82 7.64 o -4 1 2 395.07 456.89 14.97 o -3 1 2 12431.72 12818.39 152.15 o -2 1 2 13.47 2.68 5.87 o -1 1 2 1553.07 1844.20 19.09 o 0 1 2 1.54 3.70 1.92 o 1 1 2 3.24 10.06 4.66 o 2 1 2 4328.51 4832.35 53.23 o 3 1 2 195.92 223.78 30.61 o 4 1 2 293.62 333.87 12.63 o 5 1 2 823.38 1056.45 29.72 o 6 1 2 137.39 296.36 25.08 o 7 1 2 973.27 912.71 31.00 o 8 1 2 1001.46 929.40 28.17 o 9 1 2 656.55 655.90 33.00 o 10 1 2 72.75 82.22 20.40 o 12 1 2 2.28 -30.20 24.53 o -12 2 2 1200.09 931.42 59.86 o -11 2 2 588.20 588.65 65.80 o -10 2 2 741.23 674.75 35.90 o -9 2 2 519.50 514.76 25.39 o -8 2 2 605.57 640.87 26.00 o -7 2 2 5214.90 5273.72 76.88 o -6 2 2 3035.66 3230.48 53.17 o -5 2 2 754.24 892.37 24.75 o -4 2 2 12630.19 13078.98 194.52 o -3 2 2 556.72 548.45 16.16 o -2 2 2 6646.03 7283.53 81.78 o -1 2 2 70146.07 75151.66 514.09 o 0 2 2 9289.32 9306.05 84.70 o 1 2 2 1192.80 1227.74 17.89 o 2 2 2 4032.64 4104.51 85.70 o 3 2 2 11845.91 12273.75 118.49 o 4 2 2 2321.27 2613.92 59.75 o 5 2 2 6404.20 6767.91 72.88 o 6 2 2 5934.24 6017.87 68.38 o 7 2 2 1531.92 1678.81 32.25 o 8 2 2 342.30 434.46 34.16 o 9 2 2 637.71 617.62 27.01 o 10 2 2 242.47 335.33 39.44 o 11 2 2 548.12 497.12 51.94 o 12 2 2 45.60 13.20 28.65 o -12 3 2 20.19 34.32 33.07 o -11 3 2 729.25 738.50 40.39 o -10 3 2 242.71 317.23 27.23 o -9 3 2 61.89 117.46 18.11 o -8 3 2 32.60 52.23 14.29 o -7 3 2 726.89 731.06 33.20 o -6 3 2 4124.86 4162.58 64.90 o -5 3 2 2867.14 3024.02 50.88 o -4 3 2 4448.56 4466.76 63.25 o -3 3 2 3100.90 3113.80 47.76 o -2 3 2 3637.15 3822.17 61.53 o -1 3 2 1404.26 1515.47 28.49 o 0 3 2 219.72 219.04 9.67 o 1 3 2 2025.64 1980.89 27.13 o 2 3 2 299.38 310.14 13.68 o 3 3 2 435.92 512.81 14.05 o 4 3 2 1819.15 1880.83 30.26 o 5 3 2 54.43 67.59 10.46 o 6 3 2 768.38 747.28 20.97 o 7 3 2 148.94 158.00 16.83 o 8 3 2 666.71 658.92 32.39 o 9 3 2 113.11 159.33 19.68 o 10 3 2 213.35 266.90 32.39 o 11 3 2 328.09 299.76 52.17 o -11 4 2 412.94 425.05 41.52 o -10 4 2 0.93 22.59 16.88 o -9 4 2 170.33 190.08 22.50 o -8 4 2 266.33 349.87 33.48 o -7 4 2 15.09 23.89 13.23 o -6 4 2 900.42 876.62 29.93 o -5 4 2 1686.19 1665.24 38.97 o -4 4 2 2285.39 2364.13 50.99 o -3 4 2 3254.38 3330.57 53.60 o -2 4 2 1253.64 1223.19 29.56 o -1 4 2 4.88 25.23 11.90 o 0 4 2 62.83 59.75 10.88 o 1 4 2 1517.49 1370.23 30.76 o 2 4 2 3738.49 3683.76 54.71 o 3 4 2 666.16 650.62 17.25 o 4 4 2 4096.34 4240.06 133.71 o 5 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