#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:22:54 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181227 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/05/2230573.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_2230573_Fobs loop_ _publ_author_name 'Chen, Fu Li' 'Zhang, Shu Hua' 'Guo, Jing Jing' 'Zhang, Yi Dong' 'Feng, Chao' _publ_section_title ; Bis[4-bromo-2-(ethyliminomethyl)phenolato-\k^2^N,O]nickel(II) ; _journal_coeditor_code BH2357 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m858 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.157 _cell_angle_gamma 90.000 _cell_length_a 13.4556 _cell_length_b 4.8028 _cell_length_c 14.7431 _exptl_crystal_F_000 508.00 _reflns_d_resolution_high 0.8378 _cod_data_source_file bh2357Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ni in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 208.54 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 7563.28 7410.56 68.24 o 4 0 0 1766.73 1684.51 270.22 o 6 0 0 9322.65 7925.86 880.51 o 8 0 0 5781.87 5831.53 337.26 o 10 0 0 17.10 11.96 14.01 o 12 0 0 188.04 202.11 24.36 o 14 0 0 129.51 136.93 57.22 o 1 1 0 1708.28 1762.76 60.15 o 2 1 0 23527.28 26119.37 3685.77 o 3 1 0 43489.78 43813.29 4035.14 o 4 1 0 4.96 14.53 4.68 o 5 1 0 6292.62 5339.50 469.88 o 6 1 0 1909.69 1891.25 117.56 o 7 1 0 106.37 94.73 9.90 o 8 1 0 171.62 140.35 12.75 o 9 1 0 1355.50 1274.68 41.15 o 10 1 0 90.87 103.35 22.38 o 11 1 0 772.92 851.17 37.10 o 12 1 0 16.00 38.17 18.31 o 13 1 0 0.55 -9.07 18.57 o 14 1 0 21.70 23.32 20.99 o 15 1 0 0.77 6.32 22.01 o 0 2 0 2804.69 2785.11 445.33 o 1 2 0 4929.68 5129.13 587.86 o 2 2 0 2649.02 2574.26 267.22 o 3 2 0 904.43 1178.88 183.62 o 4 2 0 2456.66 2997.88 354.55 o 5 2 0 5593.55 5666.03 465.98 o 6 2 0 4618.92 4704.55 211.41 o 7 2 0 13.46 19.07 14.79 o 8 2 0 391.57 355.87 26.60 o 9 2 0 410.65 432.65 29.10 o 10 2 0 0.00 6.27 16.35 o 11 2 0 114.77 113.44 25.71 o 12 2 0 25.20 35.80 17.50 o 13 2 0 67.75 64.85 22.04 o 14 2 0 47.25 55.09 24.26 o 1 3 0 2055.51 2312.91 267.48 o 2 3 0 827.22 722.47 80.40 o 3 3 0 151.89 164.39 22.50 o 4 3 0 453.17 540.92 86.60 o 5 3 0 290.99 268.05 49.37 o 6 3 0 53.48 63.14 18.65 o 7 3 0 683.07 719.89 36.05 o 8 3 0 902.92 904.31 41.48 o 9 3 0 116.29 131.06 25.59 o 10 3 0 46.37 37.33 24.42 o 11 3 0 3.18 -8.23 24.31 o 12 3 0 41.81 65.31 22.98 o 13 3 0 7.24 17.64 26.02 o 0 4 0 40.18 65.28 38.30 o 1 4 0 42.20 63.71 18.29 o 2 4 0 426.32 462.91 55.06 o 3 4 0 3.12 3.41 13.07 o 4 4 0 403.36 409.56 32.57 o 5 4 0 90.03 81.64 21.91 o 6 4 0 12.93 13.29 20.32 o 7 4 0 1.63 -13.75 19.51 o 8 4 0 10.56 19.91 23.56 o 9 4 0 0.63 -16.76 23.50 o 10 4 0 129.35 154.62 33.59 o 11 4 0 27.58 27.66 27.94 o 1 5 0 114.24 74.82 31.04 o 2 5 0 9.21 -16.54 25.78 o 3 5 0 0.96 -7.81 26.75 o 4 5 0 17.25 5.46 43.30 o 5 5 0 29.33 16.64 27.06 o 6 5 0 3.21 3.32 27.08 o 7 5 0 50.32 26.08 21.60 o -15 0 1 5.45 0.71 48.40 o -13 0 1 0.69 9.99 23.64 o -11 0 1 975.36 1069.91 41.63 o -9 0 1 915.11 825.85 67.29 o -7 0 1 168.67 149.17 18.20 o -5 0 1 7930.84 7132.11 1242.73 o -3 0 1 924.28 1112.70 242.45 o 1 0 1 9330.86 7452.63 66.71 o 3 0 1 35140.30 20087.04 5334.44 o 5 0 1 87.33 80.83 9.74 o 7 0 1 477.79 422.29 20.52 o 9 0 1 2460.86 2453.71 58.75 o 11 0 1 725.55 728.97 34.81 o 13 0 1 14.11 33.00 48.50 o 15 0 1 23.23 7.60 55.74 o -15 1 1 14.62 29.17 22.75 o -14 1 1 115.08 170.55 26.41 o -13 1 1 34.79 32.01 17.58 o -12 1 1 15.69 12.51 22.43 o -11 1 1 31.22 42.30 20.76 o -10 1 1 3.11 -8.25 17.36 o -9 1 1 215.44 202.00 12.62 o -8 1 1 2379.34 2138.65 96.49 o -7 1 1 53.78 45.16 7.79 o -6 1 1 1642.47 1429.95 144.19 o -5 1 1 12.24 20.01 9.05 o -4 1 1 304.57 301.12 25.18 o -3 1 1 2831.55 2840.02 312.53 o -2 1 1 5735.97 6700.87 493.35 o -1 1 1 1405.28 1117.54 159.10 o 0 1 1 12912.58 11258.17 1209.56 o 1 1 1 1814.95 1785.97 222.79 o 2 1 1 28.72 26.99 4.71 o 3 1 1 1580.31 1465.63 57.27 o 4 1 1 605.74 563.43 13.47 o 5 1 1 4559.71 3824.04 174.47 o 6 1 1 6244.47 5180.56 234.27 o 7 1 1 505.65 463.87 20.06 o 8 1 1 623.61 559.11 16.79 o 9 1 1 179.54 183.47 13.83 o 10 1 1 43.43 35.76 15.66 o 11 1 1 100.14 119.57 19.51 o 12 1 1 244.00 282.53 26.36 o 13 1 1 18.53 20.57 19.41 o 14 1 1 113.81 146.60 26.16 o 15 1 1 7.17 2.68 27.58 o -14 2 1 2.84 -4.82 21.33 o -13 2 1 22.31 15.93 27.02 o -12 2 1 81.77 102.14 26.92 o -11 2 1 175.89 215.03 36.68 o -10 2 1 84.96 99.04 18.95 o -9 2 1 18.38 17.00 14.91 o -8 2 1 31.12 42.38 22.58 o -7 2 1 0.02 15.02 18.99 o -6 2 1 1404.29 1250.59 150.54 o -5 2 1 1366.76 1249.43 145.73 o -4 2 1 24.94 55.72 11.10 o -3 2 1 5142.36 5209.27 597.51 o -2 2 1 1531.93 1316.78 113.63 o -1 2 1 164.98 171.73 29.89 o 0 2 1 2603.13 2776.77 243.66 o 1 2 1 251.94 232.46 23.45 o 2 2 1 1665.28 1798.37 167.89 o 3 2 1 1197.99 1300.27 101.53 o 4 2 1 1215.05 1311.73 78.98 o 5 2 1 1435.25 1535.02 66.27 o 6 2 1 2.63 11.47 12.79 o 7 2 1 437.10 445.96 26.96 o 8 2 1 1254.77 1282.25 41.68 o 9 2 1 417.78 424.03 23.06 o 10 2 1 4.50 8.21 15.45 o 11 2 1 81.63 117.81 23.61 o 12 2 1 77.62 119.26 27.11 o 13 2 1 6.05 42.36 25.31 o 14 2 1 25.64 43.21 27.73 o -13 3 1 1.45 -2.87 38.88 o -12 3 1 24.49 46.23 37.76 o -11 3 1 13.62 -21.57 24.00 o -10 3 1 23.46 44.63 23.29 o -9 3 1 212.22 259.55 29.61 o -8 3 1 21.69 17.02 20.43 o -7 3 1 90.05 109.44 28.08 o -6 3 1 283.15 326.07 66.45 o -5 3 1 462.29 526.77 56.64 o -4 3 1 372.65 392.51 49.35 o -3 3 1 801.99 783.70 75.92 o -2 3 1 196.79 194.68 19.04 o -1 3 1 1010.77 1066.47 128.62 o 0 3 1 355.65 350.98 51.66 o 1 3 1 578.02 570.76 65.40 o 2 3 1 1136.81 1091.49 82.65 o 3 3 1 2.96 -4.33 12.29 o 4 3 1 375.02 358.74 32.26 o 5 3 1 364.19 353.55 41.70 o 6 3 1 47.25 55.62 18.04 o 7 3 1 15.22 36.36 18.70 o 8 3 1 194.06 189.08 26.22 o 9 3 1 10.91 14.62 15.19 o 10 3 1 228.18 233.93 26.34 o 11 3 1 108.24 136.39 24.82 o 12 3 1 11.55 10.78 24.49 o 13 3 1 2.20 1.60 25.43 o -11 4 1 0.85 -8.74 27.88 o -10 4 1 0.06 -19.64 24.77 o -9 4 1 84.65 39.11 25.00 o -8 4 1 13.50 -0.72 22.38 o -7 4 1 126.75 160.07 28.37 o -6 4 1 45.16 52.09 26.67 o -5 4 1 0.37 -2.03 22.57 o -4 4 1 9.97 2.76 17.02 o -3 4 1 1.69 6.24 14.95 o -2 4 1 92.39 90.31 17.10 o -1 4 1 531.27 566.11 64.35 o 0 4 1 5.52 14.18 18.58 o 1 4 1 321.50 349.29 33.01 o 2 4 1 131.20 149.63 24.86 o 3 4 1 28.35 18.79 17.81 o 4 4 1 10.16 12.26 18.25 o 5 4 1 153.64 156.11 24.85 o 6 4 1 8.70 -3.46 19.84 o 7 4 1 154.71 160.79 20.67 o 8 4 1 6.86 17.07 20.30 o 9 4 1 3.46 19.20 22.17 o 10 4 1 4.07 -5.59 22.78 o 11 4 1 15.24 22.82 25.23 o -7 5 1 9.54 -16.42 25.06 o -6 5 1 10.95 17.27 25.11 o -5 5 1 0.66 -10.98 23.03 o -4 5 1 86.29 99.57 77.49 o -3 5 1 5.79 8.62 25.40 o -2 5 1 25.40 36.03 26.19 o -1 5 1 1.65 -17.29 29.14 o 0 5 1 3.18 -9.05 28.80 o 1 5 1 2.31 -10.25 29.57 o 2 5 1 90.94 91.72 31.49 o 3 5 1 0.18 15.27 24.52 o 4 5 1 121.29 126.62 59.72 o 5 5 1 1.57 0.97 20.50 o 6 5 1 10.37 -3.66 22.61 o 7 5 1 0.48 11.86 25.38 o -14 0 2 307.02 298.40 64.51 o -12 0 2 5.10 23.05 23.84 o -10 0 2 1.10 10.60 19.57 o -8 0 2 5795.53 5631.61 867.91 o -6 0 2 1875.21 1943.60 385.51 o -4 0 2 7647.76 7464.49 1578.59 o -2 0 2 6970.49 7678.20 74.71 o 0 0 2 10394.50 16869.66 115.67 o 2 0 2 9028.29 6063.90 1405.09 o 4 0 2 2.38 -1.37 5.32 o 6 0 2 5170.10 3725.08 346.07 o 8 0 2 18.72 43.07 16.97 o 10 0 2 105.17 152.26 25.95 o 12 0 2 301.08 401.76 39.20 o 14 0 2 20.70 -28.05 45.39 o -15 1 2 0.17 3.89 20.85 o -14 1 2 4.54 11.79 26.61 o -13 1 2 25.28 1.67 22.13 o -12 1 2 104.23 137.20 27.14 o -11 1 2 1073.35 1150.01 60.20 o -10 1 2 189.86 213.53 24.44 o -9 1 2 115.95 97.78 14.89 o -8 1 2 3.91 19.57 10.77 o -7 1 2 230.93 251.60 21.78 o -6 1 2 2050.70 1803.47 196.13 o -5 1 2 6820.34 6349.50 734.15 o -4 1 2 410.57 533.22 55.05 o -3 1 2 3440.96 3941.78 123.12 o -2 1 2 3666.17 3523.72 382.43 o -1 1 2 5369.20 5003.94 604.20 o 0 1 2 5042.26 4473.99 718.50 o 1 1 2 667.87 601.43 64.67 o 2 1 2 208.00 167.83 9.40 o 3 1 2 7262.27 6111.67 349.41 o 4 1 2 615.15 537.07 14.04 o 5 1 2 834.56 773.04 16.82 o 6 1 2 1.84 -0.83 6.07 o 7 1 2 17.22 27.14 8.16 o 8 1 2 437.45 430.24 17.15 o 9 1 2 1007.38 1037.98 43.09 o 10 1 2 78.58 74.97 17.67 o 11 1 2 29.84 27.09 17.14 o 12 1 2 4.04 1.40 17.91 o 13 1 2 4.74 15.31 23.13 o 14 1 2 2.39 -2.66 26.28 o -14 2 2 68.57 69.68 29.89 o -13 2 2 39.52 84.00 28.15 o -12 2 2 36.54 41.16 24.97 o -11 2 2 1.44 2.85 20.77 o -10 2 2 40.62 49.09 17.17 o -9 2 2 897.03 830.99 174.89 o -8 2 2 834.34 695.64 132.30 o -7 2 2 159.18 196.31 26.20 o -6 2 2 336.38 257.71 39.60 o -5 2 2 509.75 513.89 93.90 o -4 2 2 35.97 38.93 10.36 o -3 2 2 5258.49 5082.35 451.45 o -2 2 2 1913.44 1943.71 265.96 o -1 2 2 629.73 677.75 78.42 o 0 2 2 1573.18 1535.44 142.64 o 1 2 2 2888.48 2716.75 299.83 o 2 2 2 97.49 115.06 16.26 o 3 2 2 836.57 939.94 76.64 o 4 2 2 184.86 191.44 13.80 o 5 2 2 954.07 944.49 41.40 o 6 2 2 910.10 783.24 26.87 o 7 2 2 566.45 627.10 32.28 o 8 2 2 14.47 20.94 13.40 o 9 2 2 7.69 -3.60 14.00 o 10 2 2 9.72 7.72 15.59 o 11 2 2 83.86 118.49 24.52 o 12 2 2 87.63 130.17 28.10 o 13 2 2 14.22 24.54 24.75 o 14 2 2 23.71 17.50 27.05 o -13 3 2 32.49 43.81 39.82 o -12 3 2 78.94 111.58 41.17 o -11 3 2 39.50 40.76 25.36 o -10 3 2 31.40 40.47 24.00 o -9 3 2 66.27 82.12 47.00 o -8 3 2 16.00 19.30 23.90 o -7 3 2 333.59 442.10 39.95 o -6 3 2 1055.82 1206.09 144.86 o -5 3 2 121.55 124.63 25.31 o -4 3 2 12.38 13.91 13.66 o -3 3 2 154.40 147.07 20.82 o -2 3 2 429.29 445.79 50.08 o -1 3 2 661.27 580.82 63.82 o 0 3 2 1180.94 1191.61 125.46 o 1 3 2 490.98 478.50 45.69 o 2 3 2 425.78 423.12 37.77 o 3 3 2 93.62 95.16 17.44 o 4 3 2 886.40 871.88 130.65 o 5 3 2 216.94 216.12 19.75 o 6 3 2 28.22 46.34 15.66 o 7 3 2 79.05 89.21 17.89 o 8 3 2 111.13 144.71 21.56 o 9 3 2 73.38 68.27 20.35 o 10 3 2 72.83 93.48 21.66 o 11 3 2 40.10 34.62 21.17 o 12 3 2 15.42 11.78 25.40 o -11 4 2 4.23 -18.25 27.18 o -10 4 2 86.23 82.45 30.00 o -9 4 2 66.54 84.06 28.41 o -8 4 2 4.34 11.11 27.70 o -7 4 2 3.72 -8.17 25.42 o -6 4 2 40.01 36.50 37.15 o -5 4 2 9.35 26.31 23.97 o -4 4 2 419.54 448.41 62.47 o -3 4 2 175.15 212.78 24.20 o -2 4 2 41.62 47.02 17.99 o -1 4 2 0.81 -0.85 15.45 o 0 4 2 15.38 26.33 23.71 o 1 4 2 109.30 108.17 16.88 o 2 4 2 483.66 458.48 52.99 o 3 4 2 55.89 61.39 19.08 o 4 4 2 129.75 103.70 20.95 o 5 4 2 28.26 35.73 19.60 o 6 4 2 8.23 15.26 19.72 o 7 4 2 94.57 90.03 24.52 o 8 4 2 101.28 124.04 26.43 o 9 4 2 10.15 23.75 24.67 o 10 4 2 33.96 32.86 27.16 o -7 5 2 75.92 66.44 29.12 o -6 5 2 8.97 2.86 25.18 o -5 5 2 6.41 19.72 29.04 o -4 5 2 0.43 13.57 52.22 o -3 5 2 12.98 -4.93 30.15 o -2 5 2 1.29 8.61 30.37 o -1 5 2 174.46 189.29 69.31 o 0 5 2 2.25 -5.26 29.38 o 1 5 2 19.82 13.78 32.03 o 2 5 2 0.49 3.76 32.33 o 3 5 2 8.03 30.57 33.22 o 4 5 2 12.46 22.89 33.39 o 5 5 2 114.57 101.17 24.83 o 6 5 2 3.07 1.02 24.44 o 7 5 2 38.63 41.39 27.30 o -15 0 3 18.83 -16.78 46.87 o -13 0 3 113.60 97.00 47.84 o -11 0 3 1493.48 1641.71 82.34 o -9 0 3 19.37 19.09 28.38 o -7 0 3 5.73 1.71 12.17 o -5 0 3 10169.80 10303.10 2155.17 o -3 0 3 447.38 416.10 21.73 o 1 0 3 8436.50 10399.75 104.19 o 3 0 3 10243.39 6337.73 1075.17 o 5 0 3 2128.90 1860.05 115.23 o 7 0 3 121.78 95.54 13.45 o 9 0 3 1820.15 1871.08 61.10 o 11 0 3 42.10 35.98 23.57 o 13 0 3 20.11 5.30 50.03 o -15 1 3 0.38 -4.48 27.34 o -14 1 3 142.55 166.59 32.19 o -13 1 3 57.85 71.82 25.77 o -12 1 3 14.37 -13.30 19.46 o -11 1 3 10.73 -0.29 19.98 o -10 1 3 169.52 148.07 23.16 o -9 1 3 430.43 394.70 34.60 o -8 1 3 3358.16 3198.99 308.31 o -7 1 3 401.36 391.79 36.21 o -6 1 3 111.90 138.87 17.16 o -5 1 3 27.06 29.06 7.09 o -4 1 3 152.97 137.10 25.62 o -3 1 3 539.91 477.79 80.74 o -2 1 3 9935.80 9868.99 1288.09 o -1 1 3 80.95 112.87 17.95 o 0 1 3 3688.98 3100.97 469.55 o 1 1 3 2114.71 1875.94 285.57 o 2 1 3 583.69 529.42 54.57 o 3 1 3 2939.76 2744.61 202.10 o 4 1 3 1110.55 981.72 66.89 o 5 1 3 152.57 132.48 10.30 o 6 1 3 3435.28 2891.86 52.14 o 7 1 3 656.28 647.65 19.26 o 8 1 3 6.04 -3.04 8.48 o 9 1 3 9.54 6.07 10.77 o 10 1 3 1.28 -14.16 17.50 o 11 1 3 114.99 132.34 25.42 o 12 1 3 209.33 257.45 31.82 o 13 1 3 3.31 -11.27 23.38 o 14 1 3 17.78 52.64 29.05 o -15 2 3 9.89 -5.69 29.13 o -14 2 3 36.52 27.73 28.50 o -13 2 3 81.55 68.30 27.99 o -12 2 3 34.34 48.38 24.82 o -11 2 3 205.08 205.55 45.78 o -10 2 3 304.85 306.98 55.35 o -9 2 3 27.96 18.57 17.97 o -8 2 3 42.59 9.05 15.13 o -7 2 3 279.56 226.82 31.26 o -6 2 3 1373.62 1197.88 228.55 o -5 2 3 2479.93 2210.53 384.47 o -4 2 3 618.30 606.53 55.08 o -3 2 3 1555.75 1634.57 153.62 o -2 2 3 801.34 700.41 98.06 o -1 2 3 1.59 -3.01 5.69 o 0 2 3 3322.80 3613.48 346.17 o 1 2 3 1186.81 1064.47 132.57 o 2 2 3 18.71 13.14 6.67 o 3 2 3 1236.70 1167.96 82.23 o 4 2 3 1691.48 1661.13 103.75 o 5 2 3 389.28 399.94 16.85 o 6 2 3 120.67 128.97 15.69 o 7 2 3 175.47 195.12 18.46 o 8 2 3 327.09 394.91 24.92 o 9 2 3 212.83 217.10 21.96 o 10 2 3 143.42 149.61 21.18 o 11 2 3 12.10 -10.97 20.56 o 12 2 3 15.19 42.65 31.43 o 13 2 3 22.03 42.23 32.04 o -13 3 3 18.26 43.46 40.55 o -12 3 3 70.89 100.23 41.09 o -11 3 3 60.45 72.35 35.95 o -10 3 3 92.71 120.38 35.78 o -9 3 3 79.26 107.55 33.54 o -8 3 3 109.55 148.15 31.37 o -7 3 3 314.93 350.72 77.57 o -6 3 3 346.83 400.28 57.09 o -5 3 3 40.33 67.24 16.95 o -4 3 3 595.54 578.17 70.97 o -3 3 3 1450.40 1386.53 167.63 o -2 3 3 228.97 230.76 26.20 o -1 3 3 20.69 21.58 9.33 o 0 3 3 497.69 615.48 56.50 o 1 3 3 719.50 735.41 72.51 o 2 3 3 834.10 859.55 81.02 o 3 3 3 134.68 138.39 15.97 o 4 3 3 318.78 316.29 21.43 o 5 3 3 99.98 89.30 16.05 o 6 3 3 19.98 10.55 13.76 o 7 3 3 173.54 162.42 21.29 o 8 3 3 161.54 158.63 21.33 o 9 3 3 1.14 0.86 18.04 o 10 3 3 92.49 115.31 24.25 o 11 3 3 8.83 19.21 21.47 o 12 3 3 9.18 27.73 25.45 o -11 4 3 6.01 -16.10 27.64 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