#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/42/2214200.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_2214200_Fobs loop_ _publ_author_name 'Li, Li-Zhong' 'Wang, Li-Hua' _publ_section_title ; Bis[2,4-dibromo-6-(cyclopropyliminomethyl)phenolato]nickel(II) ; _journal_coeditor_code GK2080 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1791 _journal_volume 63 _journal_year 2007 _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 94.620 _cell_angle_gamma 90.000 _cell_length_a 8.0170 _cell_length_b 9.2420 _cell_length_c 14.0880 _exptl_crystal_F_000 668.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file gk2080Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 247.52 _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 0 299.43 409.77 12.69 o 2 0 0 1472.27 1410.69 37.83 o 3 0 0 1890.57 1969.02 53.77 o 4 0 0 4.56 20.24 11.73 o 5 0 0 26687.02 26528.07 664.05 o 6 0 0 123.08 164.60 25.33 o 7 0 0 335.12 356.39 45.50 o 8 0 0 860.59 995.77 131.31 o 9 0 0 331.17 316.12 95.02 o 10 0 0 1857.73 1936.61 196.05 o 1 1 0 772.81 860.63 16.79 o 2 1 0 26.17 30.98 5.44 o 3 1 0 129.94 139.29 10.13 o 4 1 0 6789.64 7297.62 116.54 o 5 1 0 8.79 11.01 10.05 o 6 1 0 1819.27 1852.25 46.91 o 7 1 0 56.35 31.20 22.38 o 8 1 0 81.04 75.47 40.28 o 9 1 0 800.00 764.89 86.77 o 10 1 0 19.36 5.82 47.05 o 0 2 0 24330.62 26224.94 523.06 o 1 2 0 705.31 676.89 16.32 o 2 2 0 4605.42 4544.70 73.09 o 3 2 0 690.25 611.76 20.27 o 4 2 0 7.15 13.38 8.38 o 5 2 0 9311.62 9316.11 149.92 o 6 2 0 345.70 391.48 53.81 o 7 2 0 1734.00 1957.29 69.47 o 8 2 0 142.82 109.95 40.53 o 9 2 0 84.52 150.45 59.48 o 10 2 0 431.04 503.22 77.18 o 1 3 0 5430.67 5575.91 87.19 o 2 3 0 171.90 173.80 11.25 o 3 3 0 1587.17 1716.54 40.92 o 4 3 0 6276.45 6176.68 103.71 o 5 3 0 90.93 89.79 13.46 o 6 3 0 2172.58 2079.54 68.45 o 7 3 0 71.94 41.97 22.58 o 8 3 0 131.40 133.72 28.27 o 9 3 0 389.32 442.33 69.33 o 10 3 0 1.08 67.03 75.34 o 0 4 0 536.48 526.07 24.41 o 1 4 0 3731.19 3827.79 65.22 o 2 4 0 12828.17 12722.81 191.18 o 3 4 0 6623.78 6296.36 104.42 o 4 4 0 38.83 48.17 11.84 o 5 4 0 847.13 821.71 42.25 o 6 4 0 771.10 698.15 55.72 o 7 4 0 2253.28 2566.50 86.91 o 8 4 0 702.12 764.54 53.77 o 9 4 0 68.14 88.34 34.58 o 1 5 0 50.40 52.76 11.43 o 2 5 0 2692.55 2705.01 53.55 o 3 5 0 2957.99 2991.55 59.81 o 4 5 0 1.44 -0.79 11.82 o 5 5 0 312.72 304.31 30.36 o 6 5 0 34.54 39.40 20.82 o 7 5 0 990.38 996.12 56.95 o 8 5 0 126.30 61.16 28.29 o 9 5 0 1.00 -20.43 31.37 o 0 6 0 2373.77 2264.47 98.49 o 1 6 0 44.58 59.08 11.28 o 2 6 0 3168.51 3201.22 67.84 o 3 6 0 1201.65 1143.72 40.93 o 4 6 0 46.12 38.83 16.93 o 5 6 0 766.87 746.50 47.51 o 6 6 0 2.85 9.18 20.66 o 7 6 0 1074.71 1102.34 60.35 o 8 6 0 85.74 130.60 31.00 o 1 7 0 432.28 442.74 32.66 o 2 7 0 3404.81 3507.46 78.82 o 3 7 0 4573.57 4650.22 98.12 o 4 7 0 127.59 154.21 28.74 o 5 7 0 295.66 331.58 38.76 o 6 7 0 830.29 825.56 60.92 o 7 7 0 377.80 329.33 43.69 o 8 7 0 529.41 568.92 57.24 o 0 8 0 4112.62 3831.81 140.55 o 1 8 0 995.47 1006.97 84.71 o 2 8 0 195.84 226.33 28.25 o 3 8 0 44.37 43.21 23.57 o 4 8 0 105.26 37.37 40.84 o 5 8 0 1222.33 1363.29 100.37 o 6 8 0 244.46 419.56 65.82 o 7 8 0 49.08 56.19 45.10 o 1 9 0 273.79 274.46 34.36 o 2 9 0 717.25 644.24 48.66 o 3 9 0 376.93 461.69 61.47 o 4 9 0 171.80 180.78 92.01 o 5 9 0 2.30 -45.26 34.39 o 6 9 0 0.01 15.69 42.33 o 0 10 0 1875.33 1925.59 102.55 o 1 10 0 81.82 106.49 26.30 o 2 10 0 0.55 -2.54 22.62 o 3 10 0 29.16 -10.35 35.00 o 4 10 0 211.92 240.11 56.26 o 5 10 0 310.43 427.16 66.88 o 1 11 0 89.99 160.98 52.91 o 2 11 0 22.82 49.50 42.87 o 3 11 0 10.74 39.19 43.08 o 0 12 0 4.37 -12.82 49.11 o -10 1 1 138.66 140.73 56.11 o -9 1 1 1606.07 1847.97 143.02 o -8 1 1 0.66 -21.17 22.95 o -7 1 1 4872.57 5070.72 124.07 o -6 1 1 4.15 -5.29 12.76 o -5 1 1 885.86 857.08 28.60 o -4 1 1 9503.05 9532.47 147.88 o -3 1 1 857.62 904.97 22.76 o -2 1 1 52395.16 54102.40 759.01 o -1 1 1 2276.57 2576.36 40.66 o 0 1 1 3075.78 3147.98 52.40 o 1 1 1 5359.04 5649.41 83.90 o 2 1 1 490.61 585.40 15.31 o 3 1 1 26312.54 26842.39 385.15 o 4 1 1 7566.12 8350.04 132.08 o 5 1 1 87.12 84.90 12.06 o 6 1 1 223.81 233.10 23.41 o 7 1 1 1061.49 1004.17 98.11 o 8 1 1 2594.44 2659.68 207.89 o 9 1 1 294.86 302.73 152.01 o 10 1 1 47.28 91.17 49.69 o -10 2 1 43.92 -70.48 98.68 o -9 2 1 629.10 595.50 78.25 o -8 2 1 721.60 742.37 58.98 o -7 2 1 806.28 867.61 49.66 o -6 2 1 3507.72 3513.26 88.09 o -5 2 1 659.61 688.71 29.11 o -4 2 1 2131.44 2045.71 50.06 o -3 2 1 2073.34 2143.65 41.75 o -2 2 1 2958.34 2874.22 49.50 o -1 2 1 12967.12 13947.90 200.83 o 0 2 1 5439.53 5827.50 87.25 o 1 2 1 34886.53 37643.36 529.83 o 2 2 1 4722.90 4788.19 76.54 o 3 2 1 2686.31 2538.27 47.67 o 4 2 1 5193.13 5022.30 86.60 o 5 2 1 73.37 70.53 15.89 o 6 2 1 973.90 888.34 51.66 o 7 2 1 1055.28 1107.07 55.25 o 8 2 1 284.26 368.40 46.93 o 9 2 1 466.08 550.85 74.12 o 10 2 1 42.73 64.65 50.58 o -10 3 1 44.24 98.59 50.75 o -9 3 1 262.51 400.89 48.62 o -8 3 1 766.32 743.28 58.86 o -7 3 1 1193.93 1150.42 56.75 o -6 3 1 1501.83 1548.86 91.80 o -5 3 1 2445.96 2378.50 60.27 o -4 3 1 8497.59 8453.50 135.60 o -3 3 1 10959.72 11935.02 180.74 o -2 3 1 5602.63 5654.09 90.32 o -1 3 1 248.46 281.91 13.12 o 0 3 1 8162.09 8379.76 125.32 o 1 3 1 15854.64 16407.09 237.69 o 2 3 1 2787.67 2864.96 51.63 o 3 3 1 2123.67 1886.89 40.86 o 4 3 1 444.34 428.25 19.97 o 5 3 1 6758.55 6803.06 143.17 o 6 3 1 1596.98 1605.90 49.93 o 7 3 1 325.55 351.16 35.91 o 8 3 1 396.85 387.39 39.94 o 9 3 1 277.96 185.33 68.34 o -9 4 1 29.97 49.65 31.17 o -8 4 1 5.54 6.23 24.50 o -7 4 1 17.35 13.81 21.91 o -6 4 1 753.46 762.33 45.34 o -5 4 1 349.09 345.98 32.77 o -4 4 1 8.97 -0.80 9.89 o -3 4 1 287.10 280.73 16.61 o -2 4 1 22.39 24.78 8.22 o -1 4 1 5113.12 5050.51 82.20 o 0 4 1 1039.72 1048.00 24.86 o 1 4 1 623.85 683.05 20.33 o 2 4 1 2685.28 2692.62 51.33 o 3 4 1 42.82 43.16 12.43 o 4 4 1 1480.68 1530.56 38.83 o 5 4 1 1351.44 1385.04 81.98 o 6 4 1 349.71 344.18 33.59 o 7 4 1 442.27 432.74 40.58 o 8 4 1 187.05 183.85 33.21 o 9 4 1 171.08 199.70 53.31 o -9 5 1 526.34 635.71 60.90 o -8 5 1 615.00 559.72 60.85 o -7 5 1 8.01 -8.95 21.82 o -6 5 1 677.83 664.03 44.31 o -5 5 1 5686.82 5588.30 151.89 o -4 5 1 4019.27 3768.21 72.88 o -3 5 1 3790.79 3612.57 68.33 o -2 5 1 94.16 127.47 15.08 o -1 5 1 1458.05 1457.60 33.85 o 0 5 1 8995.51 8871.00 137.98 o 1 5 1 4288.61 4117.00 72.05 o 2 5 1 4829.85 5120.08 88.21 o 3 5 1 679.26 671.91 26.69 o 4 5 1 143.66 140.18 17.94 o 5 5 1 6716.35 6777.21 131.90 o 6 5 1 703.83 797.60 48.55 o 7 5 1 618.82 627.23 51.32 o 8 5 1 79.59 80.15 28.18 o 9 5 1 47.81 95.36 42.15 o -9 6 1 334.70 292.99 47.49 o -8 6 1 107.34 139.27 31.23 o -7 6 1 899.08 954.20 56.92 o -6 6 1 158.93 138.41 26.57 o -5 6 1 636.06 588.49 40.22 o -4 6 1 2581.06 2540.00 65.26 o -3 6 1 12.06 10.17 11.78 o -2 6 1 1764.67 1635.38 40.14 o -1 6 1 141.82 130.87 13.36 o 0 6 1 725.21 708.38 24.36 o 1 6 1 8370.75 8276.68 133.56 o 2 6 1 199.46 224.70 21.99 o 3 6 1 185.59 210.38 18.29 o 4 6 1 327.96 328.72 25.33 o 5 6 1 325.59 326.87 33.23 o 6 6 1 1490.44 1561.67 98.64 o 7 6 1 30.12 0.85 24.64 o 8 6 1 0.18 -5.30 28.02 o -8 7 1 108.40 226.29 58.74 o -7 7 1 176.57 175.62 87.92 o -6 7 1 1.22 0.06 34.83 o -5 7 1 120.27 142.49 31.94 o -4 7 1 1831.39 1856.90 77.59 o -3 7 1 119.42 124.93 19.50 o -2 7 1 2977.00 3040.76 81.37 o -1 7 1 24.99 28.52 14.24 o 0 7 1 489.93 515.09 30.03 o 1 7 1 616.67 555.33 30.18 o 2 7 1 147.14 113.11 17.98 o 3 7 1 859.67 938.36 43.73 o 4 7 1 4.56 16.07 16.01 o 5 7 1 254.06 231.72 35.01 o 6 7 1 50.45 60.47 26.99 o 7 7 1 8.15 70.67 29.08 o 8 7 1 419.59 443.50 51.63 o -7 8 1 121.04 118.83 58.43 o -6 8 1 23.35 45.29 40.30 o -5 8 1 406.64 397.37 60.11 o -4 8 1 690.87 732.84 180.10 o -3 8 1 0.70 10.88 22.96 o -2 8 1 165.59 185.57 25.28 o -1 8 1 0.91 21.03 18.15 o 0 8 1 966.49 872.46 46.15 o 1 8 1 3336.40 3159.62 126.13 o 2 8 1 425.73 488.20 41.81 o 3 8 1 21.45 -11.01 20.24 o 4 8 1 8.75 -19.94 40.58 o 5 8 1 43.74 76.01 40.02 o 6 8 1 721.34 722.41 155.97 o 7 8 1 228.89 280.42 59.52 o -6 9 1 38.97 136.83 94.37 o -5 9 1 99.55 66.48 88.68 o -4 9 1 295.66 287.37 59.75 o -3 9 1 800.09 776.02 140.60 o -2 9 1 1388.83 1384.16 59.94 o -1 9 1 64.48 73.94 31.37 o 0 9 1 34.73 61.40 21.94 o 1 9 1 495.28 430.87 37.13 o 2 9 1 294.02 272.73 55.24 o 3 9 1 1010.88 948.75 78.07 o 4 9 1 69.91 80.88 40.24 o 5 9 1 82.26 147.72 48.99 o 6 9 1 7.92 35.40 44.35 o -5 10 1 324.74 334.76 59.42 o -4 10 1 5.13 -22.86 35.26 o -3 10 1 7.79 14.38 35.06 o -2 10 1 0.20 9.71 23.87 o -1 10 1 641.86 643.11 52.73 o 0 10 1 520.04 504.43 42.27 o 1 10 1 0.64 12.38 33.94 o 2 10 1 500.96 529.54 49.76 o 3 10 1 12.64 -27.19 53.36 o 4 10 1 409.67 297.44 60.55 o 5 10 1 44.95 88.35 45.76 o -3 11 1 82.52 132.78 48.90 o -2 11 1 80.29 144.11 48.27 o -1 11 1 8.13 16.28 39.35 o 0 11 1 378.63 406.99 71.25 o 1 11 1 1.70 -0.89 25.88 o 2 11 1 106.29 142.78 48.39 o 3 11 1 39.28 34.10 38.98 o -10 0 2 474.44 576.85 116.14 o -9 0 2 658.02 580.12 107.71 o -8 0 2 293.60 322.72 48.84 o -7 0 2 3369.01 3156.23 167.87 o -6 0 2 15098.56 14442.24 396.62 o -5 0 2 1936.24 1898.58 63.04 o -4 0 2 11576.16 11576.70 248.82 o -3 0 2 5838.44 6249.53 138.96 o -2 0 2 9326.77 10348.29 213.74 o -1 0 2 14100.36 14894.95 298.90 o 0 0 2 9400.93 9763.89 198.80 o 1 0 2 6506.20 6960.88 144.20 o 2 0 2 22557.09 23645.79 497.81 o 3 0 2 919.40 994.47 49.20 o 4 0 2 6810.94 6659.01 153.82 o 5 0 2 1235.75 1170.49 47.30 o 6 0 2 7637.35 8226.04 196.95 o 7 0 2 2036.46 2138.43 102.03 o 8 0 2 45.70 -9.22 59.31 o 9 0 2 232.81 269.49 90.83 o 10 0 2 365.67 530.16 119.22 o -10 1 2 32.23 167.40 60.14 o -9 1 2 171.13 215.59 54.25 o -8 1 2 117.54 123.43 33.22 o -7 1 2 67.30 34.65 19.33 o -6 1 2 1130.50 1005.37 40.49 o -5 1 2 400.99 400.19 21.05 o -4 1 2 1270.43 1289.55 34.74 o -3 1 2 448.80 404.74 15.06 o -2 1 2 5727.62 5999.01 101.84 o -1 1 2 7108.47 7473.87 109.47 o 0 1 2 108.02 107.58 8.07 o 1 1 2 621.85 652.22 27.50 o 2 1 2 4131.88 4239.32 67.49 o 3 1 2 1151.26 1117.58 26.55 o 4 1 2 3706.45 3846.76 69.02 o 5 1 2 186.21 247.09 17.53 o 6 1 2 1145.02 1259.17 44.30 o 7 1 2 344.26 376.31 35.90 o 8 1 2 209.97 216.66 42.42 o 9 1 2 191.88 251.93 68.79 o 10 1 2 0.12 26.94 66.74 o -10 2 2 0.44 13.42 49.71 o -9 2 2 979.04 874.64 70.15 o -8 2 2 58.52 61.92 29.20 o -7 2 2 83.23 64.65 21.12 o -6 2 2 4480.57 4543.24 98.01 o -5 2 2 517.99 541.90 36.33 o -4 2 2 12928.72 13201.05 199.65 o -3 2 2 240.97 277.98 14.40 o -2 2 2 121.21 131.83 9.49 o -1 2 2 11979.64 12185.58 193.92 o 0 2 2 6726.11 7434.53 121.78 o 1 2 2 48055.73 50155.46 704.64 o 2 2 2 6968.64 7351.11 112.50 o 3 2 2 780.98 734.58 21.23 o 4 2 2 1982.95 1761.12 39.45 o 5 2 2 15.81 14.97 15.68 o 6 2 2 5281.79 5132.10 107.28 o 7 2 2 166.81 230.09 45.67 o 8 2 2 630.89 744.35 63.50 o 9 2 2 189.82 370.65 65.92 o 10 2 2 37.74 103.39 81.61 o -10 3 2 1.86 37.89 48.56 o -9 3 2 32.43 -4.69 31.11 o -8 3 2 430.39 367.82 44.83 o -7 3 2 1664.91 1728.93 65.48 o -6 3 2 543.62 515.61 32.90 o -5 3 2 45.45 31.06 16.17 o -4 3 2 2451.35 2380.09 48.70 o -3 3 2 3111.69 3041.96 55.65 o -2 3 2 14132.38 14962.40 219.90 o -1 3 2 3296.73 3397.90 57.13 o 0 3 2 288.08 274.62 14.19 o 1 3 2 912.98 817.38 20.61 o 2 3 2 2405.14 2458.44 46.12 o 3 3 2 8337.32 8578.54 134.31 o 4 3 2 63.88 92.74 11.71 o 5 3 2 0.68 10.08 13.30 o 6 3 2 2365.61 2316.35 73.60 o 7 3 2 533.33 543.06 42.91 o 8 3 2 1294.87 1348.81 114.32 o 9 3 2 5.61 -12.08 43.07 o -9 4 2 288.58 249.97 73.59 o -8 4 2 2152.94 2150.98 91.98 o -7 4 2 305.79 372.49 45.00 o -6 4 2 671.35 640.23 42.25 o -5 4 2 2497.92 2490.11 84.49 o -4 4 2 3589.12 3410.71 72.23 o -3 4 2 3362.29 3114.70 59.37 o -2 4 2 1348.65 1216.98 29.91 o -1 4 2 1218.12 1189.02 27.66 o 0 4 2 7275.54 7657.62 118.50 o 1 4 2 7931.13 7776.90 121.00 o 2 4 2 7687.62 7669.72 121.45 o 3 4 2 5425.40 5144.68 88.70 o 4 4 2 514.79 532.75 28.17 o 5 4 2 2125.99 2134.83 57.88 o 6 4 2 2812.15 3061.42 90.19 o 7 4 2 353.50 429.94 64.49 o 8 4 2 2224.79 2258.96 84.26 o 9 4 2 0.23 37.19 35.45 o -9 5 2 229.28 239.99 43.43 o -8 5 2 355.05 325.78 43.33 o -7 5 2 0.36 -12.32 21.16 o -6 5 2 184.80 202.90 28.78 o -5 5 2 36.05 36.18 16.48 o -4 5 2 1939.07 1937.40 53.32 o -3 5 2 1183.30 1179.49 33.06 o -2 5 2 111.43 97.92 11.99 o -1 5 2 4561.13 4579.89 78.64 o 0 5 2 76.17 112.29 13.77 o 1 5 2 824.67 819.43 26.21 o 2 5 2 10.87 10.74 9.46 o 3 5 2 630.71 672.47 26.55 o 4 5 2 2778.94 2735.71 66.31 o 5 5 2 63.30 39.35 23.99 o 6 5 2 6.26 4.05 20.71 o 7 5 2 70.92 110.82 28.43 o 8 5 2 105.13 110.94 53.24 o 9 5 2 231.40 276.52 57.55 o -9 6 2 29.82 4.73 33.49 o -8 6 2 300.70 337.62 40.37 o -7 6 2 243.79 217.75 32.42 o -6 6 2 935.95 1042.81 54.98 o -5 6 2 79.32 82.59 21.44 o -4 6 2 942.69 943.31 39.60 o -3 6 2 859.80 892.84 30.81 o -2 6 2 54.29 51.43 12.00 o -1 6 2 1549.00 1500.85 42.54 o 0 6 2 1777.37 1813.85 53.65 o 1 6 2 2956.26 2786.27 72.49 o 2 6 2 1299.56 1295.76 40.67 o 3 6 2 1114.25 1035.77 43.61 o 4 6 2 374.31 408.36 31.92 o 5 6 2 183.03 166.31 24.20 o 6 6 2 1828.87 1818.57 98.45 o 7 6 2 89.74 114.73 30.57 o 8 6 2 236.40 275.72 43.90 o -8 7 2 68.19 69.22 46.49 o -7 7 2 21.22 48.06 33.15 o -6 7 2 1208.50 1182.74 73.10 o -5 7 2 14.30 3.30 25.04 o -4 7 2 3530.35 3595.48 96.91 o -3 7 2 96.38 102.33 18.87 o -2 7 2 4.36 15.08 14.14 o -1 7 2 5963.83 5856.86 114.91 o 0 7 2 181.93 218.48 25.28 o 1 7 2 1652.36 1658.89 48.50 o 2 7 2 330.38 393.45 27.36 o 3 7 2 67.64 105.61 20.02 o 4 7 2 2432.29 2545.27 80.79 o 5 7 2 323.22 397.47 42.88 o 6 7 2 730.49 801.17 108.69 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