#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/16/2211648.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_2211648_Fobs loop_ _publ_author_name 'He, Hong-Shan' _publ_section_title ; Bis[2-(4,5-dihydro-1H-imidazol-2-yl)phenolato-\k^2^N,O]nickel(II) ; _journal_coeditor_code WK2034 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3537 _journal_page_last m3538 _journal_volume 62 _journal_year 2006 _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 94.877 _cell_angle_gamma 90.000 _cell_length_a 8.0502 _cell_length_b 5.5733 _cell_length_c 17.6976 _exptl_crystal_F_000 396.00 _reflns_d_resolution_high 0.8111 _[local]_cod_data_source_file wk2034Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 170.37 _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 13845.47 11250.25 523.50 o 2 0 0 704.72 660.65 12.33 o 3 0 0 1028.06 1017.83 20.60 o 4 0 0 3.56 4.85 1.13 o 5 0 0 35.74 26.96 2.10 o 6 0 0 753.29 765.04 26.47 o 7 0 0 130.65 129.54 7.11 o 8 0 0 20.04 20.63 5.02 o 9 0 0 91.39 105.59 14.79 o 1 1 0 580.65 617.91 8.70 o 2 1 0 674.84 704.28 12.62 o 3 1 0 60.22 57.95 1.63 o 4 1 0 47.32 54.41 1.74 o 5 1 0 82.26 88.46 2.47 o 6 1 0 227.38 213.75 6.28 o 7 1 0 222.52 229.02 10.46 o 8 1 0 5.63 -0.83 4.21 o 9 1 0 3.27 2.77 5.55 o 0 2 0 3771.41 3896.10 67.39 o 1 2 0 3064.79 3342.76 46.27 o 2 2 0 805.33 816.86 11.74 o 3 2 0 314.75 304.09 4.59 o 4 2 0 1094.30 1078.24 18.03 o 5 2 0 780.07 747.69 18.17 o 6 2 0 144.70 146.98 4.73 o 7 2 0 66.69 75.11 4.36 o 8 2 0 80.95 78.63 5.35 o 9 2 0 58.53 65.75 5.80 o 1 3 0 316.41 320.37 4.85 o 2 3 0 12.52 15.11 1.35 o 3 3 0 2.63 0.05 1.27 o 4 3 0 13.33 13.24 1.89 o 5 3 0 49.81 51.63 2.92 o 6 3 0 0.01 -2.64 2.52 o 7 3 0 39.20 38.59 4.05 o 8 3 0 3.52 4.28 4.53 o 0 4 0 687.39 698.22 15.02 o 1 4 0 687.02 679.40 10.38 o 2 4 0 279.24 272.20 5.05 o 3 4 0 21.82 24.68 2.14 o 4 4 0 124.37 117.05 3.80 o 5 4 0 288.45 273.70 6.71 o 6 4 0 145.43 143.37 5.59 o 7 4 0 170.98 169.60 6.34 o 8 4 0 188.60 184.84 8.11 o 1 5 0 7.65 7.16 2.37 o 2 5 0 42.92 43.63 3.35 o 3 5 0 68.33 65.68 3.29 o 4 5 0 14.58 8.70 3.04 o 5 5 0 3.33 -1.35 3.44 o 6 5 0 6.02 3.40 3.76 o 0 6 0 240.35 244.22 10.40 o 1 6 0 63.35 68.53 4.52 o 2 6 0 24.69 27.92 4.57 o 3 6 0 128.46 130.48 5.86 o 4 6 0 96.69 103.43 6.53 o -9 1 1 64.05 64.39 6.39 o -8 1 1 123.58 116.63 9.11 o -7 1 1 186.27 194.38 6.52 o -6 1 1 789.88 805.05 14.35 o -5 1 1 2248.80 2260.21 36.57 o -4 1 1 1396.29 1399.27 20.78 o -3 1 1 451.41 448.50 9.69 o -2 1 1 2257.63 2323.40 34.94 o -1 1 1 1449.98 1550.29 21.47 o 0 1 1 76.95 114.55 1.82 o 1 1 1 2916.87 3048.59 44.84 o 2 1 1 2036.04 1880.10 29.37 o 3 1 1 109.48 94.18 2.04 o 4 1 1 150.86 136.58 3.39 o 5 1 1 506.96 506.86 7.91 o 6 1 1 728.44 761.59 12.67 o 7 1 1 910.89 993.02 26.31 o 8 1 1 247.42 258.03 20.40 o 9 1 1 3.67 7.73 6.13 o -9 2 1 0.05 -1.55 6.18 o -8 2 1 3.09 6.42 3.72 o -7 2 1 9.40 4.73 3.01 o -6 2 1 0.00 -3.20 2.13 o -5 2 1 33.39 38.30 3.75 o -4 2 1 62.10 69.80 3.33 o -3 2 1 193.81 232.83 4.19 o -2 2 1 256.47 289.60 4.22 o -1 2 1 97.04 99.45 2.06 o 0 2 1 233.06 244.64 3.54 o 1 2 1 215.18 245.63 3.63 o 2 2 1 1060.60 1235.36 18.59 o 3 2 1 95.42 100.32 2.38 o 4 2 1 0.00 -0.74 1.18 o 5 2 1 27.65 29.90 2.71 o 6 2 1 201.30 204.23 9.26 o 7 2 1 29.62 23.94 3.37 o 8 2 1 17.33 17.71 4.21 o 9 2 1 7.46 3.89 4.89 o -8 3 1 75.40 81.50 5.80 o -7 3 1 149.09 146.03 9.28 o -6 3 1 51.34 50.23 5.69 o -5 3 1 218.92 218.93 8.16 o -4 3 1 385.49 391.96 9.55 o -3 3 1 290.97 282.21 4.92 o -2 3 1 1384.34 1517.16 21.51 o -1 3 1 2315.30 2546.78 33.41 o 0 3 1 2061.95 2167.69 26.89 o 1 3 1 1120.03 1129.84 16.21 o 2 3 1 573.62 562.37 8.55 o 3 3 1 1109.01 1110.53 17.14 o 4 3 1 385.12 400.07 8.12 o 5 3 1 82.77 86.10 3.42 o 6 3 1 260.42 247.70 8.18 o 7 3 1 240.31 241.51 8.07 o 8 3 1 55.51 66.60 5.39 o -8 4 1 1.83 2.87 5.19 o -7 4 1 43.81 37.39 4.19 o -6 4 1 0.71 -1.97 3.04 o -5 4 1 9.40 8.71 2.73 o -4 4 1 8.73 11.33 2.20 o -3 4 1 71.34 74.46 2.86 o -2 4 1 7.50 3.72 1.64 o -1 4 1 144.58 154.12 3.57 o 0 4 1 94.98 96.11 2.81 o 1 4 1 93.09 102.62 2.90 o 2 4 1 83.14 79.77 2.67 o 3 4 1 72.75 82.06 3.24 o 4 4 1 1.37 -1.32 2.07 o 5 4 1 4.28 3.26 2.92 o 6 4 1 6.62 2.27 3.35 o 7 4 1 1.50 0.34 3.81 o -6 5 1 94.90 99.77 5.27 o -5 5 1 142.06 135.96 6.51 o -4 5 1 96.89 108.21 4.86 o -3 5 1 77.19 89.77 3.56 o -2 5 1 179.88 181.90 5.36 o -1 5 1 621.65 647.83 11.20 o 0 5 1 717.37 717.27 13.48 o 1 5 1 450.63 458.02 8.55 o 2 5 1 303.38 303.89 7.16 o 3 5 1 89.34 96.93 4.59 o 4 5 1 42.59 53.96 3.65 o 5 5 1 75.47 80.48 4.65 o 6 5 1 77.42 73.88 5.09 o -4 6 1 3.90 -0.35 4.80 o -3 6 1 0.28 2.48 4.40 o -2 6 1 16.32 18.22 4.50 o -1 6 1 39.82 38.40 4.01 o 0 6 1 65.06 65.23 4.61 o 1 6 1 18.36 15.95 3.80 o 2 6 1 18.28 14.05 5.21 o 3 6 1 14.18 5.78 4.42 o 4 6 1 0.02 -0.52 4.87 o -9 0 2 14.01 10.94 11.83 o -8 0 2 22.00 29.77 5.17 o -7 0 2 428.09 422.01 42.89 o -6 0 2 765.93 748.31 22.93 o -5 0 2 632.75 615.71 15.38 o -4 0 2 299.02 242.48 4.98 o -3 0 2 164.26 139.82 5.49 o -2 0 2 683.92 706.91 23.07 o 0 0 2 4629.61 4149.05 107.00 o 1 0 2 6379.57 6458.98 144.83 o 2 0 2 2258.75 2271.40 39.30 o 3 0 2 1169.68 1147.02 20.28 o 4 0 2 467.11 429.52 8.17 o 5 0 2 121.25 119.56 5.02 o 6 0 2 738.42 780.92 17.59 o 7 0 2 869.83 1057.15 34.74 o 8 0 2 163.76 171.49 13.90 o 9 0 2 32.78 40.82 8.28 o -9 1 2 5.45 1.39 4.96 o -8 1 2 7.67 7.12 3.54 o -7 1 2 0.63 0.29 2.84 o -6 1 2 79.93 80.26 3.13 o -5 1 2 8.02 10.63 1.49 o -4 1 2 704.71 784.12 11.95 o -3 1 2 46.84 55.86 1.57 o -2 1 2 33.36 31.76 0.99 o -1 1 2 260.35 276.96 5.49 o 0 1 2 3669.95 3905.97 50.55 o 1 1 2 3488.39 3716.10 51.50 o 2 1 2 65.10 64.38 1.56 o 3 1 2 111.47 126.51 2.30 o 4 1 2 0.87 0.41 0.77 o 5 1 2 268.85 289.83 5.05 o 6 1 2 43.09 42.97 2.30 o 7 1 2 3.50 2.22 2.43 o 8 1 2 8.64 12.02 5.25 o 9 1 2 0.95 -2.79 5.68 o -9 2 2 4.69 5.09 4.52 o -8 2 2 2.04 5.13 4.69 o -7 2 2 279.80 273.72 17.12 o -6 2 2 1390.17 1364.91 33.69 o -4 2 2 623.16 646.08 13.92 o -3 2 2 709.28 696.68 9.51 o -2 2 2 508.77 480.89 6.69 o -1 2 2 841.10 826.17 11.07 o 0 2 2 779.72 793.61 10.64 o 1 2 2 554.83 553.24 8.13 o 2 2 2 3838.38 4172.93 67.69 o 3 2 2 2489.63 2622.25 38.01 o 4 2 2 460.17 425.76 7.74 o 5 2 2 676.15 661.96 13.10 o 6 2 2 326.75 344.22 12.99 o 7 2 2 9.06 9.84 3.31 o 8 2 2 60.57 67.36 4.95 o 9 2 2 65.01 63.45 9.46 o -8 3 2 7.05 6.54 4.16 o -7 3 2 5.73 2.06 4.32 o -6 3 2 80.21 72.52 5.76 o -5 3 2 96.81 105.68 5.78 o -4 3 2 1.99 1.81 1.79 o -3 3 2 124.38 133.85 3.46 o -2 3 2 472.01 516.95 7.37 o -1 3 2 537.78 613.94 8.06 o 0 3 2 109.91 115.07 2.39 o 1 3 2 147.03 153.77 2.90 o 2 3 2 38.84 54.17 1.85 o 3 3 2 6.28 4.59 1.44 o 4 3 2 9.65 10.37 1.87 o 5 3 2 6.45 7.48 2.19 o 6 3 2 10.08 10.31 2.86 o 7 3 2 1.91 2.46 3.25 o 8 3 2 0.95 2.47 4.35 o -8 4 2 35.72 32.84 5.42 o -7 4 2 137.13 135.26 6.58 o -6 4 2 321.20 327.94 10.02 o -5 4 2 215.27 206.42 5.63 o -4 4 2 155.47 146.15 4.42 o -3 4 2 253.62 255.56 5.38 o -2 4 2 370.97 373.21 6.34 o -1 4 2 641.78 634.27 9.78 o 0 4 2 756.02 755.30 11.44 o 1 4 2 740.86 746.24 11.30 o 2 4 2 816.92 823.05 12.38 o 3 4 2 238.90 256.30 5.52 o 4 4 2 12.74 18.11 2.50 o 5 4 2 123.37 135.37 4.61 o 6 4 2 205.88 202.37 6.43 o 7 4 2 68.46 65.99 4.88 o -6 5 2 0.25 -0.72 3.87 o -5 5 2 4.79 5.59 3.48 o -4 5 2 16.74 16.44 3.09 o -3 5 2 43.70 46.09 3.06 o -2 5 2 0.00 -1.55 2.54 o -1 5 2 62.86 57.14 3.45 o 0 5 2 151.89 158.40 7.87 o 1 5 2 92.65 89.53 3.65 o 2 5 2 59.51 54.94 3.32 o 3 5 2 2.38 2.77 2.70 o 4 5 2 25.84 27.12 3.31 o 5 5 2 2.39 -0.99 3.49 o 6 5 2 0.94 -0.38 4.18 o -4 6 2 105.08 109.14 5.92 o -3 6 2 40.39 47.63 4.66 o -2 6 2 35.72 39.79 4.70 o -1 6 2 1.82 0.60 3.66 o 0 6 2 38.66 43.32 4.13 o 1 6 2 378.54 388.77 13.33 o 2 6 2 247.83 237.74 8.76 o 3 6 2 110.72 111.59 5.77 o 4 6 2 99.45 98.06 11.25 o -9 1 3 79.55 100.63 10.72 o -8 1 3 207.39 213.86 7.49 o -7 1 3 26.01 26.81 3.33 o -6 1 3 170.80 168.06 6.53 o -5 1 3 1388.96 1321.28 20.74 o -4 1 3 967.22 896.97 18.33 o -3 1 3 425.49 398.09 6.20 o -2 1 3 849.41 905.15 13.65 o -1 1 3 33.80 39.68 1.04 o 0 1 3 6155.54 6505.94 96.19 o 1 1 3 29025.00 27568.24 392.04 o 2 1 3 5948.57 5336.18 292.81 o 3 1 3 216.49 193.81 3.55 o 4 1 3 375.68 330.58 5.25 o 5 1 3 313.98 300.99 5.22 o 6 1 3 105.01 104.32 5.22 o 7 1 3 73.74 77.91 3.38 o 8 1 3 49.90 56.01 5.50 o 9 1 3 44.01 44.07 8.28 o -9 2 3 3.60 -1.03 4.21 o -8 2 3 0.01 -2.06 3.70 o -7 2 3 0.40 -2.55 3.12 o -6 2 3 371.86 372.97 8.98 o -5 2 3 331.93 343.79 9.56 o -4 2 3 10.74 11.05 1.50 o -3 2 3 46.42 47.61 1.49 o -2 2 3 366.27 378.78 6.68 o -1 2 3 290.51 331.82 4.69 o 0 2 3 151.69 155.79 2.55 o 1 2 3 639.59 718.66 10.28 o 2 2 3 568.75 617.08 9.13 o 3 2 3 4.44 8.77 1.20 o 4 2 3 21.62 24.33 2.66 o 5 2 3 27.02 29.99 2.15 o 6 2 3 132.65 140.02 4.28 o 7 2 3 0.21 -0.50 3.19 o 8 2 3 10.89 11.71 4.06 o 9 2 3 0.26 -0.97 6.35 o -8 3 3 42.39 33.13 8.07 o -6 3 3 292.60 297.00 7.36 o -5 3 3 112.20 109.77 6.58 o -4 3 3 818.56 802.68 14.23 o -3 3 3 488.32 478.44 8.18 o -2 3 3 9.50 14.35 1.38 o -1 3 3 616.51 627.99 8.81 o 0 3 3 2684.56 2866.27 39.06 o 1 3 3 1471.55 1538.08 20.48 o 2 3 3 446.50 413.69 7.14 o 3 3 3 384.62 356.89 6.01 o 4 3 3 375.27 375.06 7.11 o 5 3 3 221.99 213.49 5.36 o 6 3 3 243.68 243.46 8.36 o 7 3 3 151.59 151.98 5.73 o 8 3 3 35.05 38.33 5.07 o -8 4 3 0.01 -3.82 5.39 o -7 4 3 44.28 42.85 6.44 o -6 4 3 47.15 46.44 3.64 o -5 4 3 0.59 -0.66 2.62 o -4 4 3 23.89 20.46 2.57 o -3 4 3 15.14 16.04 2.14 o -2 4 3 3.81 2.11 1.66 o -1 4 3 3.84 1.28 1.73 o 0 4 3 0.20 -2.13 1.42 o 1 4 3 7.84 7.36 1.71 o 2 4 3 61.70 63.11 2.43 o 3 4 3 20.32 22.49 2.42 o 4 4 3 110.26 102.07 4.01 o 5 4 3 4.21 2.48 2.61 o 6 4 3 1.15 -3.41 3.35 o 7 4 3 6.67 -1.46 3.98 o -6 5 3 64.67 64.16 4.43 o -5 5 3 172.81 177.50 5.93 o -4 5 3 213.33 209.33 5.96 o -3 5 3 228.01 236.75 6.20 o -2 5 3 167.14 168.60 5.20 o -1 5 3 40.52 35.96 3.10 o 0 5 3 124.19 122.34 4.73 o 1 5 3 361.26 357.24 8.64 o 2 5 3 276.54 293.43 8.33 o 3 5 3 131.97 139.63 7.09 o 4 5 3 70.64 76.95 4.06 o 5 5 3 67.60 69.76 6.59 o 6 5 3 47.57 53.15 5.88 o -4 6 3 9.89 8.31 5.32 o -3 6 3 6.99 -0.22 4.89 o -2 6 3 6.48 5.42 4.26 o -1 6 3 0.71 -0.79 4.13 o 0 6 3 33.94 27.75 4.05 o 1 6 3 7.10 1.89 4.10 o 2 6 3 2.78 -1.51 4.87 o 3 6 3 4.94 7.04 4.30 o 4 6 3 0.07 -4.48 4.45 o -9 0 4 67.82 75.42 14.49 o -8 0 4 164.28 153.66 10.50 o -7 0 4 395.42 367.58 20.70 o -6 0 4 75.21 72.90 4.20 o -5 0 4 185.35 164.54 5.62 o -4 0 4 6617.99 6877.88 184.42 o -3 0 4 7259.82 7446.50 189.05 o 0 0 4 501.63 468.24 10.57 o 1 0 4 3689.00 3693.35 72.74 o 2 0 4 2058.09 1968.66 38.85 o 3 0 4 1505.15 1399.85 29.29 o 4 0 4 2.76 2.89 1.24 o 5 0 4 275.43 281.01 8.31 o 6 0 4 457.08 485.40 14.22 o 7 0 4 565.29 584.43 24.55 o 8 0 4 781.18 810.10 33.13 o 9 0 4 132.65 135.16 12.13 o -9 1 4 4.80 6.14 4.93 o -8 1 4 0.24 -4.82 3.21 o -7 1 4 0.99 3.70 2.94 o -6 1 4 13.36 11.10 2.73 o -5 1 4 4.62 1.75 1.28 o -4 1 4 11.69 14.39 1.33 o -3 1 4 294.73 338.85 6.70 o -2 1 4 168.25 179.32 3.23 o -1 1 4 99.30 98.30 1.90 o 0 1 4 56.55 63.71 1.55 o 1 1 4 5294.04 5385.06 91.77 o 2 1 4 746.45 732.48 14.30 o 3 1 4 1076.58 1082.94 14.45 o 4 1 4 59.72 66.19 2.14 o 5 1 4 18.47 20.66 1.60 o 6 1 4 76.98 77.64 2.85 o 7 1 4 91.41 94.88 3.86 o 8 1 4 58.09 53.48 6.77 o 9 1 4 9.96 13.01 7.99 o -9 2 4 9.75 12.20 4.42 o -8 2 4 20.84 24.01 4.34 o -7 2 4 104.99 108.49 9.07 o -6 2 4 420.10 392.99 17.45 o -5 2 4 1334.97 1272.45 35.02 o -4 2 4 1633.51 1642.46 29.25 o -3 2 4 620.52 591.54 11.49 o -2 2 4 385.53 375.23 5.43 o -1 2 4 594.19 596.75 8.14 o 0 2 4 626.76 615.59 8.89 o 1 2 4 2858.00 3065.56 42.57 o 2 2 4 1833.32 1778.58 24.37 o 3 2 4 994.51 909.24 13.83 o 4 2 4 668.98 613.97 15.03 o 5 2 4 124.29 119.34 3.21 o 6 2 4 82.65 88.78 3.64 o 7 2 4 171.55 171.71 6.45 o 8 2 4 156.94 165.32 6.99 o 9 2 4 54.93 53.12 8.73 o -8 3 4 0.30 -4.98 3.75 o -7 3 4 22.49 17.62 4.01 o -6 3 4 85.78 81.74 5.10 o -5 3 4 0.01 -1.83 2.51 o -4 3 4 42.80 45.00 2.47 o -3 3 4 8.30 10.90 1.83 o -2 3 4 52.05 60.32 1.87 o -1 3 4 4.53 5.13 1.20 o 0 3 4 39.71 40.34 1.55 o 1 3 4 126.46 128.01 3.46 o 2 3 4 0.02 -0.86 1.36 o 3 3 4 132.56 129.40 3.20 o 4 3 4 2.49 2.66 1.98 o 5 3 4 29.35 32.56 2.68 o 6 3 4 0.74 -0.09 2.63 o 7 3 4 0.03 -1.03 3.41 o 8 3 4 0.57 -2.29 4.44 o -7 4 4 0.85 -0.13 3.61 o -6 4 4 28.23 28.82 3.33 o -5 4 4 110.57 112.11 5.77 o -4 4 4 138.83 140.94 4.48 o -3 4 4 315.25 305.87 7.38 o -2 4 4 570.66 578.35 9.14 o -1 4 4 817.29 841.77 12.72 o 0 4 4 1338.76 1389.39 20.22 o 1 4 4 1292.34 1277.49 20.16 o 2 4 4 483.71 470.47 11.10 o 3 4 4 232.99 241.06 5.82 o 4 4 4 232.53 230.34 5.83 o 5 4 4 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