#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/61/2226116.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_2226116_Fobs loop_ _publ_author_name 'Zheng, Yin' 'Li, Shi-Rong' 'Zhou, Hong' 'Pan, Zhi-Quan' 'Li, Yi-Zhi' _publ_section_title ; Bis(\m-4-fluoro-2,6-diformylphenolato)bis[diaquanickel(II)] dichloride ; _journal_coeditor_code GK2267 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m668 _journal_volume 66 _journal_year 2010 _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 114.623 _cell_angle_gamma 90.000 _cell_length_a 8.3299 _cell_length_b 13.5756 _cell_length_c 9.9965 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file gk2267Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 217.24 _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 2 0 0 137.50 247.16 35.80 o 3 0 0 6026.60 5753.57 183.88 o 4 0 0 437.30 509.53 49.13 o 5 0 0 2286.52 2363.64 64.11 o 6 0 0 218.09 226.56 17.11 o 7 0 0 1790.78 1911.84 48.00 o 8 0 0 1584.80 1391.96 12.29 o 9 0 0 360.34 419.72 49.62 o 1 1 0 2338.18 2399.98 13.67 o 2 1 0 1173.31 1418.63 33.26 o 3 1 0 1995.13 2008.61 36.33 o 4 1 0 936.56 1006.19 101.70 o 5 1 0 4484.80 4121.06 122.17 o 6 1 0 391.43 436.79 17.07 o 7 1 0 127.38 212.58 27.97 o 8 1 0 6.84 8.13 5.49 o 9 1 0 120.67 127.91 26.97 o 0 2 0 7062.85 6689.85 59.28 o 1 2 0 1718.53 1862.13 60.20 o 2 2 0 1980.84 1833.25 119.82 o 3 2 0 4.97 44.00 19.47 o 4 2 0 27.49 68.29 22.80 o 5 2 0 500.09 545.72 15.78 o 6 2 0 424.13 428.66 22.62 o 7 2 0 15.05 26.69 9.39 o 8 2 0 46.42 61.02 19.35 o 9 2 0 140.82 124.07 48.17 o 1 3 0 5776.30 5562.72 111.01 o 2 3 0 515.69 559.87 20.43 o 3 3 0 11201.17 11576.74 190.77 o 4 3 0 5471.13 5040.06 24.29 o 5 3 0 1691.88 1600.46 38.34 o 6 3 0 165.48 232.56 19.22 o 7 3 0 46.29 60.44 26.98 o 8 3 0 97.56 115.16 28.24 o 9 3 0 140.10 125.90 7.81 o 0 4 0 9655.62 9139.94 55.34 o 1 4 0 1858.85 1869.40 51.59 o 2 4 0 4425.22 4229.84 112.98 o 3 4 0 2623.76 2758.26 57.01 o 4 4 0 122.07 137.50 7.89 o 5 4 0 372.48 360.67 44.25 o 6 4 0 635.25 560.34 15.15 o 7 4 0 1181.19 1318.74 63.00 o 8 4 0 337.75 366.07 33.94 o 9 4 0 119.48 142.91 34.96 o 1 5 0 3359.05 3213.06 19.31 o 2 5 0 853.78 845.86 16.00 o 3 5 0 241.75 288.70 16.85 o 4 5 0 278.01 305.36 21.37 o 5 5 0 478.29 442.75 7.45 o 6 5 0 15.26 25.86 42.35 o 7 5 0 633.19 700.22 38.96 o 8 5 0 49.64 67.76 16.99 o 0 6 0 255.99 309.98 19.09 o 1 6 0 559.02 536.84 34.22 o 2 6 0 5516.16 5221.19 103.55 o 3 6 0 240.82 270.71 27.10 o 4 6 0 4.02 11.48 2.87 o 5 6 0 103.52 208.21 21.86 o 6 6 0 2303.69 2306.26 44.86 o 7 6 0 481.30 454.27 17.42 o 8 6 0 131.69 189.33 20.46 o 1 7 0 2361.80 2320.30 42.94 o 2 7 0 708.45 762.80 25.36 o 3 7 0 2024.36 1853.50 89.58 o 4 7 0 1146.96 1105.96 77.64 o 5 7 0 83.36 99.59 10.54 o 6 7 0 134.72 220.29 23.20 o 7 7 0 10.99 14.49 18.36 o 8 7 0 220.51 206.94 69.32 o 0 8 0 358.19 415.42 24.78 o 1 8 0 1525.53 1423.91 144.51 o 2 8 0 858.16 836.10 18.40 o 3 8 0 124.33 247.38 24.47 o 4 8 0 119.19 158.46 20.72 o 5 8 0 9.25 17.16 17.09 o 6 8 0 603.72 540.79 11.47 o 7 8 0 85.36 106.89 35.33 o 8 8 0 14.10 19.44 26.26 o 1 9 0 274.92 320.50 16.64 o 2 9 0 432.60 499.02 25.25 o 3 9 0 314.21 385.95 23.28 o 4 9 0 42.16 54.40 22.16 o 5 9 0 763.96 675.57 36.33 o 6 9 0 34.61 36.12 3.45 o 7 9 0 21.93 30.84 14.51 o 0 10 0 1569.51 1746.70 45.48 o 1 10 0 2380.39 2326.14 30.38 o 2 10 0 545.87 643.57 25.59 o 3 10 0 10.00 17.54 36.95 o 4 10 0 96.98 120.33 50.31 o 5 10 0 193.02 223.42 5.65 o 6 10 0 1576.56 1541.08 36.34 o 7 10 0 472.46 454.48 29.89 o 1 11 0 1310.36 1207.78 16.96 o 2 11 0 45.51 62.00 8.49 o 3 11 0 12.02 23.98 19.20 o 4 11 0 820.59 742.23 21.69 o 5 11 0 20.78 39.30 21.57 o 6 11 0 68.81 58.02 8.22 o 7 11 0 52.55 57.75 46.24 o 0 12 0 182.11 227.25 46.58 o 1 12 0 4.69 28.83 25.69 o 2 12 0 349.52 418.01 32.16 o 3 12 0 165.11 161.25 14.30 o 4 12 0 129.80 177.16 25.14 o 5 12 0 182.97 175.96 40.67 o 6 12 0 26.32 45.81 14.41 o 1 13 0 139.14 279.74 51.07 o 2 13 0 1567.68 1546.73 36.79 o 3 13 0 1577.47 1361.02 130.73 o 4 13 0 823.34 719.37 22.84 o 5 13 0 1161.40 1097.63 66.77 o 0 14 0 1603.13 1681.06 58.11 o 1 14 0 695.78 668.03 41.28 o 2 14 0 18.32 28.25 9.18 o 3 14 0 109.22 126.17 22.10 o 4 14 0 64.46 65.54 8.05 o 5 14 0 283.31 328.30 27.31 o 1 15 0 0.82 10.64 19.08 o 2 15 0 186.74 203.83 9.95 o 3 15 0 336.96 368.10 40.49 o 4 15 0 24.71 41.15 16.77 o 0 16 0 867.91 845.22 40.36 o 1 16 0 857.59 748.92 20.74 o 2 16 0 253.84 324.56 31.05 o -9 1 1 16.22 62.16 52.93 o -8 1 1 511.17 460.47 24.37 o -7 1 1 1540.96 1394.32 94.48 o -6 1 1 777.06 807.53 26.74 o -5 1 1 3093.12 2864.27 17.33 o -4 1 1 596.99 582.22 20.13 o -3 1 1 202.87 222.66 13.79 o -2 1 1 12619.26 12860.57 82.32 o -1 1 1 10403.82 10364.62 298.09 o 0 1 1 7052.47 7061.01 42.09 o 1 1 1 4748.00 4577.11 108.06 o 2 1 1 176.33 331.79 41.60 o 3 1 1 3264.09 3171.82 50.11 o 4 1 1 2.95 28.91 9.00 o 5 1 1 860.55 823.07 21.45 o 6 1 1 422.63 435.99 22.26 o 7 1 1 643.88 597.64 18.79 o 8 1 1 2610.27 2352.34 172.12 o -9 2 1 924.97 832.80 27.48 o -8 2 1 122.35 201.65 33.80 o -7 2 1 17.37 18.33 4.01 o -6 2 1 50.79 75.80 17.44 o -5 2 1 7770.05 7300.76 42.27 o -4 2 1 4815.90 4764.97 28.01 o -3 2 1 1649.93 1620.05 60.69 o -2 2 1 47193.22 44516.46 163.23 o -1 2 1 2712.47 2984.96 26.52 o 0 2 1 177.10 187.34 42.91 o 1 2 1 2575.21 2450.20 55.09 o 2 2 1 167.21 161.29 10.56 o 3 2 1 7147.86 6804.18 52.50 o 4 2 1 3293.75 3256.59 17.03 o 5 2 1 3475.77 3285.56 80.87 o 6 2 1 1269.24 1191.16 47.62 o 7 2 1 34.44 60.57 18.04 o 8 2 1 5.89 26.25 25.58 o -9 3 1 1.96 12.08 17.48 o -8 3 1 4.63 8.90 11.78 o -7 3 1 770.43 748.74 20.83 o -6 3 1 3.66 11.50 5.08 o -5 3 1 193.36 273.92 25.52 o -4 3 1 3233.69 3113.72 124.25 o -3 3 1 6814.55 6321.16 86.80 o -2 3 1 2297.50 2451.61 94.20 o -1 3 1 309.58 375.58 62.49 o 0 3 1 5853.09 5541.67 30.66 o 1 3 1 1485.91 1550.88 17.41 o 2 3 1 548.92 491.45 8.10 o 3 3 1 420.94 394.61 5.58 o 4 3 1 516.41 489.32 17.24 o 5 3 1 206.73 241.77 12.41 o 6 3 1 113.12 131.73 19.14 o 7 3 1 17.25 13.43 3.87 o 8 3 1 114.00 196.78 41.01 o -9 4 1 1.34 2.83 7.59 o -8 4 1 129.41 141.35 18.16 o -7 4 1 33.87 61.53 22.69 o -6 4 1 81.17 84.01 17.62 o -5 4 1 35.46 50.18 15.75 o -4 4 1 3617.11 3567.28 48.83 o -3 4 1 5979.99 5854.94 45.17 o -2 4 1 273.19 278.75 17.67 o -1 4 1 43.08 74.40 19.33 o 0 4 1 3878.64 3728.05 22.93 o 1 4 1 16794.96 16731.78 192.73 o 2 4 1 2651.51 2724.06 40.20 o 3 4 1 537.42 525.25 29.73 o 4 4 1 3297.51 3325.44 27.59 o 5 4 1 477.90 491.88 19.27 o 6 4 1 10.78 38.72 21.72 o 7 4 1 320.84 295.05 15.67 o 8 4 1 15.87 22.68 21.94 o -9 5 1 103.95 108.08 8.70 o -8 5 1 523.25 582.28 42.80 o -7 5 1 864.05 842.66 26.21 o -6 5 1 2353.39 2375.38 50.40 o -5 5 1 2032.33 1950.54 51.65 o -4 5 1 31.47 37.50 4.61 o -3 5 1 717.77 739.22 18.20 o -2 5 1 943.20 836.22 94.50 o -1 5 1 1844.89 2035.10 70.41 o 0 5 1 142.69 167.61 10.97 o 1 5 1 9228.85 8538.09 108.22 o 2 5 1 8612.90 7918.76 136.07 o 3 5 1 546.79 562.09 16.51 o 4 5 1 210.76 222.77 9.51 o 5 5 1 207.20 248.27 39.88 o 6 5 1 1714.62 1766.23 69.23 o 7 5 1 454.75 476.04 45.01 o 8 5 1 263.99 301.40 23.72 o -9 6 1 138.79 119.02 8.93 o -8 6 1 193.28 210.19 18.64 o -7 6 1 9.58 40.93 42.53 o -6 6 1 32.88 34.99 46.46 o -5 6 1 345.84 379.68 15.48 o -4 6 1 977.81 963.53 118.04 o -3 6 1 4100.05 3869.99 59.33 o -2 6 1 2147.28 2553.44 40.11 o -1 6 1 232.54 263.94 23.50 o 0 6 1 1903.87 2085.06 57.78 o 1 6 1 4732.52 4415.15 20.58 o 2 6 1 431.13 431.51 21.69 o 3 6 1 1258.31 1306.81 129.36 o 4 6 1 303.74 275.88 45.07 o 5 6 1 192.90 187.11 19.39 o 6 6 1 94.39 89.17 60.21 o 7 6 1 116.42 121.31 44.13 o 8 6 1 74.52 70.63 6.90 o -8 7 1 23.12 22.77 3.07 o -7 7 1 74.51 78.03 15.41 o -6 7 1 251.69 349.86 36.24 o -5 7 1 155.75 167.16 22.77 o -4 7 1 204.74 208.47 23.68 o -3 7 1 603.66 590.41 35.18 o -2 7 1 15.24 32.30 17.09 o -1 7 1 1637.54 1615.47 64.89 o 0 7 1 1010.15 1188.27 63.52 o 1 7 1 369.93 362.18 7.57 o 2 7 1 6.93 10.55 12.13 o 3 7 1 120.10 155.74 13.02 o 4 7 1 31.96 39.41 11.04 o 5 7 1 39.03 38.44 13.68 o 6 7 1 455.30 446.91 23.62 o 7 7 1 144.63 149.81 58.67 o 8 7 1 0.82 3.13 2.28 o -8 8 1 585.24 482.78 42.16 o -7 8 1 1.13 8.70 15.35 o -6 8 1 808.04 786.06 16.71 o -5 8 1 58.93 66.80 22.04 o -4 8 1 639.47 651.93 27.66 o -3 8 1 4534.82 4243.85 103.62 o -2 8 1 2356.36 2177.68 26.59 o -1 8 1 444.58 416.45 11.66 o 0 8 1 874.47 824.37 33.54 o 1 8 1 1273.74 1186.63 44.42 o 2 8 1 613.98 599.77 20.96 o 3 8 1 804.31 746.17 35.04 o 4 8 1 2148.24 2056.07 28.25 o 5 8 1 790.19 790.33 20.37 o 6 8 1 296.78 346.78 17.25 o 7 8 1 138.72 135.71 62.56 o -8 9 1 418.20 460.24 38.17 o -7 9 1 213.99 192.79 33.47 o -6 9 1 660.59 715.49 33.68 o -5 9 1 77.48 72.48 7.87 o -4 9 1 196.24 201.41 11.74 o -3 9 1 84.95 177.82 24.23 o -2 9 1 188.71 201.55 19.23 o -1 9 1 4271.77 3940.87 26.20 o 0 9 1 254.83 334.81 18.12 o 1 9 1 428.56 457.20 35.18 o 2 9 1 3680.27 3540.83 58.40 o 3 9 1 10.48 18.08 2.78 o 4 9 1 245.55 224.98 23.26 o 5 9 1 73.77 111.04 30.49 o 6 9 1 783.37 761.47 14.42 o 7 9 1 556.59 486.17 78.76 o -7 10 1 159.65 245.54 45.69 o -6 10 1 135.88 162.16 30.36 o -5 10 1 215.30 298.37 24.47 o -4 10 1 1.65 9.08 12.90 o -3 10 1 304.79 291.55 39.48 o -2 10 1 153.30 198.16 11.38 o -1 10 1 393.47 390.67 10.69 o 0 10 1 119.99 100.34 6.93 o 1 10 1 994.53 1084.90 24.57 o 2 10 1 53.34 80.85 16.93 o 3 10 1 520.86 485.03 31.67 o 4 10 1 106.99 109.18 7.23 o 5 10 1 2.36 25.98 23.90 o 6 10 1 140.90 144.96 14.86 o 7 10 1 179.69 164.58 29.75 o -7 11 1 653.97 573.10 20.33 o -6 11 1 251.98 250.88 27.34 o -5 11 1 197.74 213.52 10.11 o -4 11 1 499.10 434.34 5.58 o -3 11 1 0.10 4.03 4.07 o -2 11 1 404.82 443.50 24.89 o -1 11 1 587.86 558.79 29.03 o 0 11 1 3116.98 2973.01 51.96 o 1 11 1 2347.25 2138.76 63.22 o 2 11 1 447.69 446.49 18.18 o 3 11 1 344.11 361.17 24.57 o 4 11 1 164.71 166.33 12.64 o 5 11 1 225.37 274.70 19.06 o 6 11 1 120.68 227.07 31.41 o -6 12 1 277.16 275.22 19.81 o -5 12 1 784.07 686.83 8.05 o -4 12 1 765.58 705.10 17.86 o -3 12 1 730.08 692.56 30.30 o -2 12 1 814.15 838.83 44.29 o -1 12 1 842.66 839.46 27.76 o 0 12 1 197.73 265.34 28.74 o 1 12 1 417.36 491.92 33.89 o 2 12 1 403.79 422.83 22.48 o 3 12 1 1290.86 1149.77 40.40 o 4 12 1 1412.85 1346.96 18.96 o 5 12 1 401.64 426.15 30.31 o 6 12 1 247.23 296.00 27.41 o -6 13 1 37.09 65.02 18.89 o -5 13 1 0.56 1.30 4.51 o -4 13 1 92.47 155.62 22.57 o -3 13 1 28.04 56.07 34.48 o -2 13 1 21.62 22.60 16.61 o -1 13 1 723.46 757.00 44.26 o 0 13 1 14.64 39.19 36.75 o 1 13 1 390.98 382.16 35.35 o 2 13 1 0.23 5.51 9.65 o 3 13 1 1.09 11.60 17.36 o 4 13 1 1.93 11.99 9.04 o 5 13 1 13.85 26.78 21.91 o -5 14 1 271.15 298.91 15.06 o -4 14 1 678.09 678.85 41.97 o -3 14 1 240.43 250.00 31.01 o -2 14 1 335.24 322.52 55.33 o -1 14 1 265.88 326.70 39.58 o 0 14 1 11.22 24.89 7.42 o 1 14 1 29.89 44.53 13.49 o 2 14 1 446.09 415.11 17.29 o 3 14 1 898.70 843.17 24.22 o 4 14 1 164.64 245.96 29.43 o -4 15 1 496.47 547.23 40.86 o -3 15 1 652.98 576.32 41.56 o -2 15 1 594.33 570.10 47.10 o -1 15 1 104.50 125.90 21.18 o 0 15 1 1563.73 1515.51 38.29 o 1 15 1 643.69 635.34 40.17 o 2 15 1 69.79 78.95 17.05 o 3 15 1 341.19 411.08 39.66 o -2 16 1 71.83 99.98 40.17 o -1 16 1 5.96 14.27 32.70 o 0 16 1 6.81 9.20 3.23 o 1 16 1 218.73 208.48 15.63 o 2 16 1 9.13 9.70 27.78 o -9 0 2 164.31 196.75 30.13 o -8 0 2 320.18 300.72 23.23 o -7 0 2 3284.97 3138.18 63.51 o -6 0 2 883.15 814.40 24.85 o -5 0 2 255.44 314.36 39.66 o -4 0 2 11821.93 12417.54 147.98 o -3 0 2 166.14 211.85 27.94 o -2 0 2 124.47 149.66 77.36 o -1 0 2 1129.77 1403.22 63.88 o 0 0 2 5091.95 5060.19 89.45 o 1 0 2 6825.79 6382.92 32.92 o 2 0 2 159.69 174.20 3.32 o 3 0 2 2739.24 2474.37 193.55 o 4 0 2 1137.79 1246.62 30.41 o 5 0 2 498.20 562.12 32.90 o 6 0 2 826.99 783.41 23.62 o 7 0 2 857.47 817.58 39.66 o 8 0 2 270.28 228.22 6.37 o -9 1 2 859.87 774.20 56.26 o -8 1 2 243.20 288.70 15.03 o -7 1 2 54.22 79.53 17.41 o -6 1 2 14.76 21.13 6.46 o -5 1 2 5.65 10.65 8.13 o -4 1 2 1837.88 1915.15 24.34 o -3 1 2 8.69 14.63 11.23 o -2 1 2 702.51 797.01 34.53 o -1 1 2 2348.11 2425.95 114.04 o 0 1 2 1347.64 1363.71 72.43 o 1 1 2 1172.52 1531.44 30.88 o 2 1 2 330.54 326.07 24.09 o 3 1 2 3516.40 3207.55 20.41 o 4 1 2 1222.29 1218.02 140.93 o 5 1 2 115.52 167.50 19.15 o 6 1 2 1521.99 1377.75 12.10 o 7 1 2 16.27 14.56 1.42 o 8 1 2 189.23 239.57 26.05 o -9 2 2 2.24 3.44 1.00 o -8 2 2 436.82 433.16 16.59 o -7 2 2 58.01 54.77 7.73 o -6 2 2 98.22 183.96 22.30 o -5 2 2 704.97 623.54 4.01 o -4 2 2 2849.59 2751.49 38.33 o -3 2 2 7253.44 6862.46 104.29 o -2 2 2 8702.81 8987.12 134.47 o -1 2 2 32.30 62.57 22.78 o 0 2 2 3267.86 3043.66 190.41 o 1 2 2 349.25 383.24 28.41 o 2 2 2 980.70 1090.05 32.01 o 3 2 2 1493.70 1535.39 48.47 o 4 2 2 632.98 630.89 17.77 o 5 2 2 591.45 622.50 30.22 o 6 2 2 245.82 271.82 17.08 o 7 2 2 297.58 285.36 26.20 o 8 2 2 11.95 26.78 13.87 o -9 3 2 597.88 650.61 42.00 o -8 3 2 421.86 424.94 13.72 o -7 3 2 193.46 163.67 45.85 o -6 3 2 5.87 13.70 5.69 o -5 3 2 127.95 116.27 33.97 o -4 3 2 11111.23 10802.59 237.12 o -3 3 2 2983.19 2828.08 119.05 o -2 3 2 69.51 53.47 15.37 o -1 3 2 4135.34 4089.46 43.31 o 0 3 2 279.25 303.94 23.22 o 1 3 2 176.65 245.57 23.04 o 2 3 2 2212.07 2098.21 61.62 o 3 3 2 2788.31 2885.10 70.04 o 4 3 2 4024.00 3763.57 22.32 o 5 3 2 608.16 630.73 25.21 o 6 3 2 1482.00 1399.28 18.68 o 7 3 2 187.05 180.46 32.68 o 8 3 2 2.10 7.78 34.44 o -9 4 2 163.18 167.04 39.66 o -8 4 2 53.47 69.50 35.68 o -7 4 2 1508.58 1525.23 158.07 o -6 4 2 2282.75 2281.53 14.44 o -5 4 2 2236.26 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