#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/30/2223089.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_2223089_Fobs loop_ _publ_author_name 'Chen, Wu' 'Yuan, Ji-Wen' 'Lei, Lei' 'Zeng, Qing-Fu' _publ_section_title ; Tetraaquabis[2-(2,4-dichlorophenoxy)acetato]nickel(II) ; _journal_coeditor_code HB5064 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1148 _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 95.870 _cell_angle_gamma 90.000 _cell_length_a 16.8600 _cell_length_b 8.1370 _cell_length_c 8.3010 _exptl_crystal_F_000 580.00 _reflns_d_resolution_high 0.8360 _[local]_cod_data_source_file hb5064Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' H in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 197.08 _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 2051.12 955.59 17.46 o 2 0 0 2300.79 1248.01 14.57 o 3 0 0 1417.56 828.96 16.24 o 4 0 0 4049.19 2398.94 13.38 o 5 0 0 2826.75 1828.67 18.50 o 6 0 0 69.15 57.63 3.47 o 7 0 0 1908.38 1605.96 23.59 o 8 0 0 1020.39 782.01 14.83 o 9 0 0 238.07 170.51 14.14 o 10 0 0 3774.88 3736.07 27.43 o 11 0 0 166.68 64.90 25.55 o 12 0 0 2.12 9.11 3.83 o 13 0 0 24.22 45.43 6.32 o 14 0 0 576.55 541.91 28.71 o 15 0 0 1378.40 1426.36 23.47 o 16 0 0 19.77 -10.59 13.42 o 17 0 0 94.05 137.98 9.69 o 18 0 0 490.70 601.31 48.03 o 19 0 0 221.30 275.10 15.14 o 20 0 0 65.21 54.45 13.12 o 1 1 0 4217.88 4496.24 57.25 o 2 1 0 1203.00 1338.71 8.43 o 3 1 0 305.87 290.54 4.53 o 4 1 0 878.27 866.68 8.64 o 5 1 0 2308.80 2029.64 14.47 o 6 1 0 2185.85 1978.22 15.56 o 7 1 0 927.44 829.85 38.75 o 8 1 0 10.92 5.82 2.48 o 9 1 0 5351.38 4476.03 68.37 o 10 1 0 1209.34 1000.67 39.87 o 11 1 0 256.45 211.34 7.85 o 12 1 0 94.80 73.57 5.47 o 13 1 0 61.88 44.27 5.11 o 14 1 0 809.41 762.83 16.31 o 15 1 0 92.96 96.58 20.47 o 16 1 0 208.61 223.71 16.66 o 17 1 0 52.05 52.34 7.10 o 18 1 0 5.90 16.26 6.04 o 19 1 0 4.92 3.56 7.01 o 0 2 0 179.75 91.18 4.27 o 1 2 0 11634.39 11167.30 182.28 o 2 2 0 68.78 113.49 6.07 o 3 2 0 10390.05 10748.26 238.94 o 4 2 0 1272.93 1444.84 12.66 o 5 2 0 752.20 880.38 10.90 o 6 2 0 59.71 73.37 4.04 o 7 2 0 5110.95 5373.51 90.84 o 8 2 0 1224.51 1325.48 15.89 o 9 2 0 824.36 861.72 13.75 o 10 2 0 468.53 446.55 18.97 o 11 2 0 1558.85 1398.34 19.43 o 12 2 0 906.25 741.27 15.01 o 13 2 0 681.05 637.28 14.68 o 14 2 0 191.01 170.19 8.97 o 15 2 0 656.90 646.31 18.16 o 16 2 0 626.92 651.57 44.48 o 17 2 0 79.37 84.67 8.67 o 18 2 0 233.18 303.03 13.25 o 19 2 0 0.60 8.80 5.99 o 1 3 0 74.90 141.98 4.79 o 2 3 0 156.91 120.81 5.34 o 3 3 0 13706.70 13996.12 179.61 o 4 3 0 359.43 437.78 8.40 o 5 3 0 211.05 325.46 7.52 o 6 3 0 1228.72 1541.53 16.59 o 7 3 0 2151.55 2424.74 21.72 o 8 3 0 2033.30 2139.22 21.48 o 9 3 0 70.70 84.88 5.65 o 10 3 0 75.86 87.44 6.07 o 11 3 0 87.04 88.09 8.67 o 12 3 0 2244.47 2169.97 42.64 o 13 3 0 2154.30 2033.48 27.01 o 14 3 0 0.30 -0.91 4.86 o 15 3 0 480.79 437.13 14.41 o 16 3 0 91.72 75.99 8.46 o 17 3 0 170.03 161.71 10.11 o 18 3 0 48.88 53.21 9.61 o 19 3 0 24.66 38.97 7.79 o 0 4 0 2392.74 2156.16 27.18 o 1 4 0 873.58 863.34 12.33 o 2 4 0 10256.19 10804.92 150.49 o 3 4 0 23.45 15.60 4.36 o 4 4 0 8653.30 10323.40 42.90 o 5 4 0 1802.37 2239.14 21.45 o 6 4 0 1381.37 1494.62 18.13 o 7 4 0 22.20 13.26 4.49 o 8 4 0 356.12 437.27 11.02 o 9 4 0 490.86 546.41 19.74 o 10 4 0 69.58 63.83 13.93 o 11 4 0 2.70 6.01 4.49 o 12 4 0 74.79 82.89 6.63 o 13 4 0 154.89 133.59 9.65 o 14 4 0 1263.84 1231.07 55.33 o 15 4 0 141.67 127.50 10.13 o 16 4 0 74.78 94.86 12.90 o 17 4 0 402.76 393.40 15.23 o 18 4 0 10.97 12.43 7.28 o 1 5 0 165.48 171.33 10.08 o 2 5 0 328.68 362.76 9.60 o 3 5 0 7.06 4.16 3.32 o 4 5 0 51.61 87.54 13.07 o 5 5 0 280.96 298.65 9.38 o 6 5 0 1.09 4.21 3.65 o 7 5 0 704.94 810.98 15.41 o 8 5 0 8.04 11.91 4.35 o 9 5 0 261.71 300.19 11.32 o 10 5 0 757.67 769.67 16.56 o 11 5 0 74.31 86.24 7.03 o 12 5 0 18.84 13.66 5.15 o 13 5 0 470.27 519.48 16.06 o 14 5 0 14.27 19.17 6.36 o 15 5 0 4.24 12.57 5.30 o 16 5 0 47.34 50.38 8.15 o 17 5 0 0.42 -6.89 6.89 o 0 6 0 3225.91 3317.78 41.70 o 1 6 0 2429.92 2431.76 36.53 o 2 6 0 1666.16 1797.63 22.84 o 3 6 0 186.27 187.17 8.61 o 4 6 0 38.23 47.12 6.88 o 5 6 0 2510.66 2486.46 28.01 o 6 6 0 1206.57 1246.54 20.42 o 7 6 0 371.93 387.38 12.44 o 8 6 0 552.64 534.88 14.62 o 9 6 0 1748.75 1713.53 54.14 o 10 6 0 4.66 2.77 8.55 o 11 6 0 79.14 72.64 10.43 o 12 6 0 455.85 498.81 18.54 o 13 6 0 595.31 644.88 49.56 o 14 6 0 137.57 154.72 11.15 o 15 6 0 76.07 99.32 10.85 o 1 7 0 27.50 25.53 7.52 o 2 7 0 258.19 262.78 24.65 o 3 7 0 0.10 0.91 4.18 o 4 7 0 88.63 138.79 10.43 o 5 7 0 329.63 390.16 13.34 o 6 7 0 208.10 190.66 11.71 o 7 7 0 14.32 21.64 6.88 o 8 7 0 85.02 98.42 8.52 o 9 7 0 797.96 663.57 18.67 o 10 7 0 136.66 175.67 12.43 o 11 7 0 0.01 5.64 6.53 o 12 7 0 4.54 -1.42 7.12 o 13 7 0 129.62 145.87 11.17 o 0 8 0 2928.09 2796.92 48.45 o 1 8 0 437.85 408.34 14.11 o 2 8 0 757.05 677.40 18.03 o 3 8 0 94.58 100.29 10.25 o 4 8 0 250.98 221.16 12.99 o 5 8 0 216.77 192.97 11.14 o 6 8 0 504.59 498.49 19.44 o 7 8 0 188.42 167.25 11.17 o 8 8 0 197.47 190.50 14.87 o 9 8 0 191.40 223.06 20.60 o 10 8 0 336.99 262.63 14.62 o 11 8 0 18.17 22.29 7.76 o 1 9 0 214.14 230.42 11.99 o 2 9 0 10.59 -3.56 8.07 o 3 9 0 420.86 376.52 15.52 o 4 9 0 5.13 16.11 7.34 o 5 9 0 62.06 92.60 9.80 o 6 9 0 126.32 114.76 9.95 o 7 9 0 48.12 46.88 8.88 o -20 1 1 28.46 15.98 12.99 o -19 1 1 5.53 3.50 10.85 o -18 1 1 237.71 322.86 19.23 o -17 1 1 360.56 413.44 21.62 o -16 1 1 10.24 16.58 9.14 o -15 1 1 55.74 57.94 9.49 o -14 1 1 1143.31 1130.25 28.37 o -13 1 1 992.91 976.52 24.78 o -12 1 1 399.14 349.35 14.95 o -11 1 1 2288.09 1836.81 30.00 o -10 1 1 4332.87 3355.72 37.26 o -9 1 1 1259.00 991.21 20.00 o -8 1 1 8.25 17.09 3.59 o -7 1 1 558.21 444.97 11.54 o -6 1 1 23.30 27.77 3.50 o -5 1 1 2321.42 1959.95 20.42 o -4 1 1 84.85 148.18 5.55 o -3 1 1 16537.17 14998.02 196.64 o -2 1 1 11683.40 11668.28 159.29 o -1 1 1 1949.11 2384.42 16.24 o 0 1 1 4392.95 4653.38 92.98 o 1 1 1 5767.72 6057.18 110.15 o 2 1 1 22.52 78.62 3.67 o 3 1 1 1057.32 893.19 12.22 o 4 1 1 9204.92 7829.55 162.28 o 5 1 1 7128.19 6401.74 37.77 o 6 1 1 907.22 835.34 15.04 o 7 1 1 1925.79 1760.67 23.33 o 8 1 1 3680.73 3164.89 33.50 o 9 1 1 293.37 234.15 10.17 o 10 1 1 2.97 5.81 4.36 o 11 1 1 417.52 400.45 15.04 o 12 1 1 696.49 637.76 19.91 o 13 1 1 75.32 69.31 8.37 o 14 1 1 139.21 131.43 11.54 o 15 1 1 625.56 631.95 23.24 o 16 1 1 211.83 227.32 16.32 o 17 1 1 4.09 -3.08 7.69 o 18 1 1 155.78 208.77 16.92 o 19 1 1 390.81 506.42 26.58 o -19 2 1 3.07 -0.85 7.52 o -18 2 1 55.24 90.58 12.05 o -17 2 1 45.12 43.16 10.60 o -16 2 1 117.84 142.11 12.48 o -15 2 1 22.04 23.76 7.43 o -14 2 1 0.13 9.74 5.90 o -13 2 1 162.48 146.81 10.51 o -12 2 1 152.50 132.97 9.40 o -11 2 1 790.69 707.92 19.57 o -10 2 1 28.13 38.20 5.47 o -9 2 1 654.16 601.70 16.32 o -8 2 1 597.06 594.52 15.30 o -7 2 1 1064.53 1075.99 19.06 o -6 2 1 226.08 200.14 8.29 o -5 2 1 615.18 684.77 13.42 o -4 2 1 330.02 415.32 10.08 o -3 2 1 102.18 123.31 5.47 o -2 2 1 3073.71 3796.76 26.58 o -1 2 1 16.62 15.47 2.56 o 0 2 1 1302.68 1455.16 15.98 o 1 2 1 313.50 407.37 8.80 o 2 2 1 1570.68 1800.58 18.80 o 3 2 1 2967.59 3632.68 27.94 o 4 2 1 1321.12 1609.75 19.91 o 5 2 1 617.01 682.29 14.01 o 6 2 1 578.96 646.57 14.44 o 7 2 1 69.06 54.44 5.64 o 8 2 1 640.90 684.94 16.83 o 9 2 1 471.72 455.31 14.36 o 10 2 1 451.97 390.79 14.44 o 11 2 1 1528.66 1333.55 27.26 o 12 2 1 25.58 23.33 6.41 o 13 2 1 27.35 11.02 7.52 o 14 2 1 17.12 -4.44 8.80 o 15 2 1 5.62 10.25 7.01 o 16 2 1 118.31 121.69 12.82 o 17 2 1 14.72 8.72 8.72 o 18 2 1 0.02 11.11 7.01 o 19 2 1 10.02 8.29 11.37 o -19 3 1 60.96 84.69 12.73 o -18 3 1 51.28 51.19 12.90 o -17 3 1 208.54 205.27 16.49 o -16 3 1 303.32 335.16 18.97 o -15 3 1 431.32 447.79 20.25 o -14 3 1 228.74 213.90 14.44 o -13 3 1 149.27 154.85 11.71 o -12 3 1 890.47 873.45 24.53 o -11 3 1 852.99 765.95 21.79 o -10 3 1 999.89 992.41 23.24 o -9 3 1 774.95 779.79 19.66 o -8 3 1 1293.64 1391.84 24.87 o -7 3 1 970.73 1193.23 21.88 o -6 3 1 1599.41 1978.41 26.41 o -5 3 1 801.97 1020.35 18.37 o -4 3 1 473.29 687.59 14.70 o -3 3 1 119.72 88.79 6.07 o -2 3 1 1117.72 1324.92 18.89 o -1 3 1 914.38 1103.16 17.01 o 0 3 1 2783.97 3303.85 28.97 o 1 3 1 2298.12 2724.53 26.58 o 2 3 1 4625.84 5410.10 37.43 o 3 3 1 3601.98 3808.38 32.47 o 4 3 1 3064.45 3160.88 30.68 o 5 3 1 1210.94 1183.58 20.51 o 6 3 1 2492.16 2687.70 30.85 o 7 3 1 1511.92 1593.60 25.89 o 8 3 1 508.93 588.03 16.75 o 9 3 1 346.65 435.66 15.38 o 10 3 1 199.68 229.45 12.22 o 11 3 1 467.52 494.54 17.95 o 12 3 1 267.42 256.97 14.95 o 13 3 1 567.02 554.19 21.11 o 14 3 1 204.04 202.87 15.04 o 15 3 1 114.65 89.22 12.05 o 16 3 1 168.38 132.54 14.01 o 17 3 1 286.88 273.21 18.46 o 18 3 1 94.16 82.21 13.76 o -18 4 1 5.31 -1.88 9.49 o -17 4 1 8.16 22.39 7.95 o -16 4 1 71.59 85.97 12.13 o -15 4 1 44.58 72.72 10.60 o -14 4 1 8.40 9.83 7.52 o -13 4 1 176.64 172.11 12.90 o -12 4 1 156.04 125.11 11.28 o -11 4 1 728.27 760.14 23.07 o -10 4 1 2.34 -3.16 6.07 o -9 4 1 3.13 4.44 5.04 o -8 4 1 238.56 202.62 11.37 o -7 4 1 717.97 710.74 18.80 o -6 4 1 387.79 431.47 14.10 o -5 4 1 345.55 391.65 13.16 o -4 4 1 77.98 65.46 5.73 o -3 4 1 893.99 1030.61 19.74 o -2 4 1 1904.82 1877.49 26.15 o -1 4 1 114.75 180.74 8.46 o 0 4 1 1762.22 2248.63 27.86 o 1 4 1 154.49 131.86 7.78 o 2 4 1 398.90 377.46 12.31 o 3 4 1 102.81 128.87 8.03 o 4 4 1 946.54 1039.58 20.94 o 5 4 1 805.16 882.34 19.74 o 6 4 1 21.77 35.81 6.15 o 7 4 1 394.07 400.02 14.44 o 8 4 1 132.51 146.47 9.83 o 9 4 1 131.32 179.37 11.19 o 10 4 1 227.92 234.92 13.84 o 11 4 1 54.21 63.49 8.37 o 12 4 1 94.08 99.47 10.00 o 13 4 1 152.24 175.96 13.67 o 14 4 1 196.15 207.49 15.55 o 15 4 1 24.81 11.62 9.57 o 16 4 1 129.54 104.17 14.01 o 17 4 1 4.68 -10.08 10.08 o -17 5 1 51.48 66.57 12.39 o -16 5 1 447.02 478.99 23.24 o -15 5 1 304.92 364.99 19.83 o -14 5 1 2.57 -6.92 7.18 o -13 5 1 123.36 126.05 12.13 o -12 5 1 396.01 423.52 19.31 o -11 5 1 219.37 220.65 15.04 o -10 5 1 18.80 10.77 7.18 o -9 5 1 1508.12 1583.86 32.30 o -8 5 1 1776.17 1890.39 34.35 o -7 5 1 397.37 441.38 16.58 o -6 5 1 171.73 169.38 10.85 o -5 5 1 3724.08 4267.46 45.12 o -4 5 1 1162.01 1371.33 25.98 o -3 5 1 3.29 5.55 5.13 o -2 5 1 6.95 15.89 5.38 o -1 5 1 2939.29 3454.85 38.71 o 0 5 1 539.66 595.81 16.75 o 1 5 1 1419.72 1524.12 26.83 o 2 5 1 3115.82 3496.55 38.88 o 3 5 1 3477.99 4017.07 42.39 o 4 5 1 232.36 195.70 11.28 o 5 5 1 1497.83 1525.58 28.71 o 6 5 1 2858.37 3334.01 41.19 o 7 5 1 442.99 483.34 17.95 o 8 5 1 97.99 132.54 10.08 o 9 5 1 88.34 110.41 10.85 o 10 5 1 874.09 928.66 26.32 o 11 5 1 76.35 71.78 10.43 o 12 5 1 139.64 147.93 13.16 o 13 5 1 396.15 431.13 20.94 o 14 5 1 632.01 584.27 25.38 o 15 5 1 47.53 39.40 10.68 o 16 5 1 120.73 130.32 14.87 o -15 6 1 2.57 3.59 8.72 o -14 6 1 14.05 7.61 8.72 o -13 6 1 25.89 14.44 9.23 o -12 6 1 5.94 13.67 7.43 o -11 6 1 132.13 114.43 12.56 o -10 6 1 13.95 40.34 8.03 o -9 6 1 93.78 120.15 12.99 o -8 6 1 422.98 520.43 20.94 o -7 6 1 21.59 15.98 8.29 o -6 6 1 53.08 70.59 8.89 o -5 6 1 27.74 21.96 7.61 o -4 6 1 22.51 19.23 6.92 o -3 6 1 0.05 7.26 6.07 o -2 6 1 4.62 -1.54 5.98 o -1 6 1 1.27 21.28 6.49 o 0 6 1 483.47 493.17 18.29 o 1 6 1 53.45 66.66 8.63 o 2 6 1 0.19 5.64 6.75 o 3 6 1 334.48 320.12 15.21 o 4 6 1 676.18 694.17 21.62 o 5 6 1 2.94 10.00 7.26 o 6 6 1 86.75 89.73 9.91 o 7 6 1 608.12 655.62 22.73 o 8 6 1 129.48 133.31 12.22 o 9 6 1 107.97 119.38 12.99 o 10 6 1 206.84 246.37 16.58 o 11 6 1 47.45 61.10 11.54 o 12 6 1 57.13 40.42 10.34 o 13 6 1 1.84 12.31 8.20 o 14 6 1 16.69 21.71 9.57 o 15 6 1 7.51 12.82 11.37 o -14 7 1 2.21 3.76 11.19 o -13 7 1 71.24 75.37 13.33 o -12 7 1 428.23 478.81 23.24 o -11 7 1 272.74 328.84 19.40 o -10 7 1 217.26 258.25 17.35 o -9 7 1 317.91 322.26 19.57 o -8 7 1 1192.28 1338.68 33.76 o -7 7 1 59.35 65.12 10.43 o -6 7 1 172.37 156.22 13.50 o -5 7 1 533.29 502.83 20.51 o -4 7 1 757.83 636.40 22.82 o -3 7 1 75.40 44.95 8.80 o -2 7 1 1008.03 961.47 27.26 o -1 7 1 1695.14 1595.39 33.84 o 0 7 1 240.94 239.62 14.61 o 1 7 1 396.64 390.71 18.37 o 2 7 1 1566.99 1540.87 33.50 o 3 7 1 1032.06 1067.78 28.46 o 4 7 1 292.49 306.88 17.35 o 5 7 1 436.96 438.22 19.66 o 6 7 1 1216.11 1230.41 31.96 o 7 7 1 506.24 523.94 22.05 o 8 7 1 24.67 44.61 10.00 o 9 7 1 328.65 360.80 20.00 o 10 7 1 253.92 267.91 17.43 o 11 7 1 51.96 48.28 10.68 o 12 7 1 159.49 191.08 16.24 o 13 7 1 595.20 613.75 27.52 o -11 8 1 130.09 83.32 13.42 o -10 8 1 0.07 15.13 9.91 o -9 8 1 202.41 255.86 18.80 o -8 8 1 117.22 111.18 13.67 o -7 8 1 33.46 16.92 10.51 o -6 8 1 122.15 120.58 13.25 o -5 8 1 173.66 171.17 13.67 o -4 8 1 192.90 191.08 15.55 o -3 8 1 37.94 59.73 11.02 o -2 8 1 179.49 135.02 13.67 o -1 8 1 69.38 84.09 11.71 o 0 8 1 91.88 130.32 13.42 o 1 8 1 28.69 39.22 9.74 o 2 8 1 28.40 35.21 8.80 o 3 8 1 198.63 195.95 15.30 o 4 8 1 13.67 2.99 8.97 o 5 8 1 319.15 266.20 18.20 o 6 8 1 180.92 205.01 16.32 o 7 8 1 49.17 52.13 11.62 o 8 8 1 144.92 144.76 16.58 o 9 8 1 100.21 130.75 15.13 o 10 8 1 17.08 15.38 11.28 o 11 8 1 439.05 432.07 24.44 o -7 9 1 176.73 144.85 16.58 o -6 9 1 63.39 83.49 13.25 o -5 9 1 93.80 124.51 13.50 o -4 9 1 292.19 294.74 18.97 o -3 9 1 1135.48 1054.02 34.18 o -2 9 1 390.42 313.88 21.36 o -1 9 1 458.47 405.07 22.30 o 0 9 1 311.44 258.42 18.72 o 1 9 1 470.52 389.60 21.02 o 2 9 1 51.32 31.79 12.65 o 3 9 1 97.77 96.31 13.33 o 4 9 1 152.47 127.67 15.38 o 5 9 1 440.06 399.85 22.82 o 6 9 1 99.57 67.77 13.67 o 7 9 1 105.41 106.14 14.53 o -20 0 2 185.42 256.11 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