#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208561.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_2208561_Fobs loop_ _publ_author_name 'You, Zhong-Lu' 'Han, Xiao' 'Wang, Jia' 'Niu, Shu-Yun' _publ_section_title ; Azido{4-bromo-2-[(2-diethylaminoethylimino)methyl]phenolato}nickel(II) ; _journal_coeditor_code CI2033 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m851 _journal_page_last m853 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 100.901 _cell_angle_beta 100.875 _cell_angle_gamma 93.657 _cell_length_a 9.2610 _cell_length_b 10.1780 _cell_length_c 17.2740 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file ci2033Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 329.04 _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, -z' 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 12845.55 12306.78 370.36 o 2 0 0 15118.60 14511.25 436.25 o 3 0 0 18.31 22.27 17.99 o 4 0 0 1215.64 1139.98 40.46 o 5 0 0 118.10 84.59 10.04 o 6 0 0 12.62 5.88 8.21 o 7 0 0 3839.37 4085.45 166.07 o 8 0 0 228.22 245.75 28.77 o 9 0 0 1851.67 1944.17 130.76 o 10 0 0 624.43 622.54 66.82 o 11 0 0 75.46 83.55 41.72 o -11 1 0 79.17 52.95 38.05 o -10 1 0 101.45 120.68 38.39 o -9 1 0 16.67 -9.51 27.05 o -8 1 0 86.58 23.72 27.85 o -7 1 0 43.07 59.38 14.94 o -6 1 0 117.97 109.60 11.81 o -5 1 0 869.26 781.99 31.13 o -4 1 0 293.00 285.53 14.87 o -3 1 0 3832.12 3845.63 118.84 o -2 1 0 69.52 52.56 9.33 o -1 1 0 387.20 408.82 18.15 o 0 1 0 31.95 31.24 7.44 o 1 1 0 597.65 532.67 24.15 o 2 1 0 444.63 368.55 20.45 o 3 1 0 2345.24 2145.77 118.04 o 5 1 0 131.58 118.75 17.56 o 6 1 0 593.97 674.11 41.12 o 7 1 0 51.97 55.13 18.39 o 8 1 0 432.12 422.45 44.87 o 9 1 0 9.02 17.19 30.49 o 10 1 0 319.62 404.10 57.07 o 11 1 0 157.38 176.49 44.81 o -11 2 0 33.18 17.31 32.32 o -10 2 0 596.01 656.80 67.04 o -9 2 0 457.14 476.76 55.70 o -8 2 0 18.99 29.34 24.87 o -7 2 0 2482.68 2572.58 105.21 o -6 2 0 250.20 236.74 27.81 o -5 2 0 2744.32 2631.01 104.70 o -3 2 0 535.44 458.84 24.23 o -2 2 0 10196.89 10452.53 379.76 o 0 2 0 19982.22 29281.18 876.83 o 1 2 0 1022.16 1086.35 35.74 o 2 2 0 25840.37 27019.20 999.33 o 3 2 0 4556.02 4505.65 174.66 o 4 2 0 46.30 78.40 15.91 o 5 2 0 19.58 36.98 32.66 o 6 2 0 617.17 559.45 38.98 o 7 2 0 1337.80 1473.38 74.39 o 8 2 0 0.25 1.13 17.70 o 9 2 0 990.25 1172.53 68.31 o 10 2 0 59.91 85.38 38.51 o 11 2 0 100.81 74.26 41.37 o -11 3 0 36.49 37.36 34.04 o -10 3 0 73.93 13.29 28.88 o -9 3 0 15.77 5.62 23.95 o -8 3 0 105.96 27.05 24.53 o -7 3 0 3379.73 3152.60 193.45 o -6 3 0 622.94 583.00 49.74 o -5 3 0 2765.30 2379.52 95.97 o -4 3 0 56.28 85.38 12.33 o -3 3 0 5623.76 5573.96 207.42 o -2 3 0 807.62 917.16 53.52 o -1 3 0 25719.32 33406.85 1001.13 o 0 3 0 588.16 769.91 27.41 o 1 3 0 3690.77 4312.62 132.45 o 2 3 0 220.64 268.79 13.64 o 4 3 0 679.63 651.45 38.94 o 5 3 0 788.98 843.18 49.43 o 6 3 0 232.64 232.67 28.67 o 7 3 0 32.87 66.34 21.61 o 8 3 0 800.44 1006.22 61.05 o 9 3 0 14.07 21.44 23.03 o 10 3 0 482.48 553.84 48.05 o 11 3 0 46.82 122.17 44.24 o -11 4 0 59.81 69.45 34.27 o -10 4 0 41.10 26.36 28.31 o -9 4 0 1.00 11.69 23.15 o -8 4 0 1123.93 1010.42 54.74 o -7 4 0 3291.93 3103.80 184.86 o -6 4 0 292.34 247.16 23.39 o -5 4 0 1793.01 1432.92 63.36 o -4 4 0 1281.93 1243.37 55.64 o -3 4 0 369.85 374.02 43.49 o -2 4 0 3590.89 4253.91 131.97 o -1 4 0 4386.02 5564.98 171.35 o 0 4 0 221.09 290.89 14.82 o 1 4 0 587.20 681.36 35.26 o 2 4 0 5984.36 6600.69 201.67 o 3 4 0 1716.50 1634.62 55.57 o 4 4 0 6.94 29.45 18.57 o 5 4 0 2125.50 2003.08 124.92 o 6 4 0 1793.37 1493.57 187.72 o 7 4 0 2.20 2.87 19.11 o 8 4 0 996.78 1064.19 65.11 o 9 4 0 123.13 128.01 31.57 o 10 4 0 4.10 -33.63 22.42 o -11 5 0 0.43 -7.79 34.27 o -10 5 0 118.26 51.69 32.89 o -9 5 0 18.16 5.84 26.47 o -8 5 0 84.34 79.90 19.56 o -7 5 0 1127.49 930.02 69.22 o -6 5 0 20.11 11.62 13.28 o -5 5 0 2114.28 1650.28 77.01 o -4 5 0 244.62 227.67 22.75 o -3 5 0 2015.69 1797.41 119.25 o -2 5 0 136.77 203.26 15.98 o -1 5 0 2088.07 2705.63 87.65 o 0 5 0 1625.44 2169.09 71.63 o 1 5 0 11834.31 14547.52 440.12 o 2 5 0 310.74 321.57 17.82 o 3 5 0 3147.37 3237.58 104.36 o 4 5 0 341.80 320.09 34.61 o 5 5 0 780.08 700.53 59.25 o 6 5 0 191.61 138.06 24.84 o 7 5 0 2.62 15.79 20.62 o 8 5 0 279.70 382.64 41.38 o 9 5 0 217.89 207.78 48.25 o 10 5 0 440.28 526.38 73.81 o -10 6 0 57.28 51.34 35.07 o -9 6 0 16.91 39.41 20.50 o -8 6 0 21.46 35.87 18.18 o -7 6 0 356.63 339.86 61.83 o -6 6 0 288.40 257.92 25.34 o -5 6 0 1722.04 1487.40 67.60 o -4 6 0 4977.73 5030.56 192.95 o -3 6 0 1.69 -6.63 11.98 o -2 6 0 7997.48 8988.55 275.46 o -1 6 0 1039.58 1208.50 44.76 o 0 6 0 26.56 42.17 11.07 o 1 6 0 818.37 1032.63 39.81 o 2 6 0 114.74 148.53 22.23 o 3 6 0 2496.68 2496.00 98.21 o 4 6 0 1.51 5.94 13.90 o 5 6 0 992.49 909.12 52.74 o 6 6 0 89.92 140.72 25.65 o 7 6 0 715.97 685.00 73.81 o 8 6 0 735.90 585.86 71.97 o 9 6 0 1.08 32.32 34.95 o -10 7 0 62.76 64.98 36.33 o -9 7 0 24.86 46.42 21.63 o -8 7 0 2.83 32.51 19.61 o -7 7 0 84.78 54.45 32.89 o -6 7 0 234.93 223.19 25.88 o -5 7 0 50.12 48.49 16.99 o -4 7 0 66.27 47.99 16.03 o -3 7 0 114.78 131.62 19.48 o -2 7 0 630.17 755.61 52.20 o -1 7 0 220.14 288.29 18.77 o 0 7 0 629.07 852.92 36.34 o 1 7 0 1349.72 1585.01 57.87 o 2 7 0 540.46 640.24 51.39 o 3 7 0 719.69 842.84 45.57 o 4 7 0 25.71 7.59 15.76 o 5 7 0 141.27 164.12 37.25 o 6 7 0 169.87 126.75 38.51 o 7 7 0 447.67 453.84 64.75 o 8 7 0 46.39 29.57 37.36 o 9 7 0 156.59 115.06 45.38 o -10 8 0 5.90 56.96 39.88 o -9 8 0 143.67 167.61 28.33 o -8 8 0 65.49 84.03 22.17 o -7 8 0 101.00 117.80 24.97 o -6 8 0 3.19 4.90 18.23 o -5 8 0 893.41 854.43 63.20 o -4 8 0 2492.88 2418.37 146.18 o -3 8 0 626.29 624.33 73.18 o -2 8 0 7347.64 8226.25 309.25 o -1 8 0 278.53 316.33 21.42 o 0 8 0 1222.09 1328.19 51.16 o 1 8 0 59.46 54.91 24.70 o 2 8 0 458.44 563.15 88.76 o 3 8 0 453.71 498.08 57.76 o 4 8 0 295.24 187.72 40.68 o 5 8 0 1904.36 1640.01 124.69 o 6 8 0 8.49 21.09 27.62 o 7 8 0 950.86 799.26 88.02 o 8 8 0 54.84 26.02 40.80 o -9 9 0 144.28 163.86 30.41 o -8 9 0 10.53 5.45 20.20 o -7 9 0 118.77 95.85 31.69 o -6 9 0 18.04 13.93 19.19 o -5 9 0 158.68 193.99 27.04 o -4 9 0 161.59 178.94 25.89 o -3 9 0 125.20 112.78 23.21 o -2 9 0 29.77 58.55 30.26 o -1 9 0 55.33 117.43 19.97 o 0 9 0 3.57 9.25 11.48 o 1 9 0 1625.58 1634.99 79.00 o 2 9 0 1.58 18.34 24.53 o 3 9 0 12.57 18.11 24.87 o 4 9 0 343.93 263.36 48.82 o 5 9 0 29.33 -23.61 26.24 o 6 9 0 656.90 520.42 72.09 o 7 9 0 104.31 90.54 42.40 o -8 10 0 84.67 103.83 27.61 o -7 10 0 38.40 45.75 35.30 o -6 10 0 4.18 36.95 23.00 o -5 10 0 583.98 564.76 43.42 o -4 10 0 84.31 97.47 28.31 o -3 10 0 754.63 774.83 49.62 o -2 10 0 602.59 631.82 70.71 o -1 10 0 9.77 88.13 37.93 o 0 10 0 346.70 332.24 51.11 o 1 10 0 160.11 120.41 24.65 o 2 10 0 80.51 56.27 30.49 o 3 10 0 36.88 69.34 33.12 o 4 10 0 651.57 586.67 73.92 o 5 10 0 406.41 373.61 62.57 o 6 10 0 145.10 92.14 45.38 o -7 11 0 54.86 56.16 34.27 o -6 11 0 6.81 1.40 24.18 o -5 11 0 160.87 99.82 51.11 o -4 11 0 41.70 34.38 44.01 o -3 11 0 544.52 543.46 71.17 o -2 11 0 75.88 90.88 41.60 o -1 11 0 670.07 579.33 69.11 o 0 11 0 379.77 404.56 58.33 o 2 11 0 72.10 42.06 32.20 o 3 11 0 29.52 2.87 27.39 o 4 11 0 246.60 179.36 50.20 o 5 11 0 60.59 52.83 40.57 o -5 12 0 31.19 11.92 49.17 o -4 12 0 177.67 103.72 56.39 o -3 12 0 489.51 510.80 71.63 o -2 12 0 299.04 328.23 58.33 o -1 12 0 3.99 -30.94 33.81 o 3 12 0 116.55 54.21 37.25 o 1 -13 1 50.27 59.37 44.47 o 2 -13 1 14.97 -49.28 42.75 o -3 -12 1 10.72 -18.91 29.91 o 1 -12 1 134.83 197.12 50.20 o 2 -12 1 18.71 1.83 36.33 o 3 -12 1 199.95 186.81 52.83 o 4 -12 1 812.73 752.96 89.28 o 5 -12 1 264.26 267.15 64.64 o -5 -11 1 55.02 49.97 45.15 o -4 -11 1 870.99 658.18 80.57 o -3 -11 1 0.12 -3.44 27.28 o -2 -11 1 509.55 379.12 55.47 o 0 -11 1 56.37 35.30 34.38 o 1 -11 1 2.97 5.84 35.99 o 2 -11 1 8.35 56.73 38.51 o 3 -11 1 351.47 188.07 49.85 o 4 -11 1 43.83 22.69 23.44 o 5 -11 1 205.10 210.07 37.07 o 6 -11 1 21.33 0.92 27.85 o 7 -11 1 86.67 103.03 36.33 o -6 -10 1 74.18 22.69 37.59 o -5 -10 1 683.50 626.66 77.01 o -4 -10 1 11.28 7.22 25.67 o -3 -10 1 1014.66 931.51 86.99 o -2 -10 1 284.19 256.83 45.84 o -1 -10 1 378.54 418.38 57.47 o 0 -10 1 228.55 282.27 46.53 o 1 -10 1 12.90 23.68 18.30 o 2 -10 1 47.27 57.91 20.75 o 3 -10 1 228.53 216.29 28.65 o 4 -10 1 1462.97 1435.69 134.32 o 5 -10 1 6.28 20.72 21.45 o 6 -10 1 626.55 540.42 127.50 o 7 -10 1 181.71 216.88 48.25 o 8 -10 1 12.97 110.38 27.92 o -7 -9 1 243.59 203.08 49.74 o -6 -9 1 96.77 88.70 37.13 o -5 -9 1 374.04 284.11 51.23 o -4 -9 1 1027.37 1070.76 94.66 o -3 -9 1 48.28 19.83 26.24 o -2 -9 1 7.02 2.52 24.53 o -1 -9 1 23.47 14.30 30.26 o 0 -9 1 5.03 12.81 12.10 o 1 -9 1 86.10 70.07 18.77 o 2 -9 1 18.03 14.66 17.51 o 3 -9 1 286.37 242.11 45.56 o 4 -9 1 8.41 25.12 19.14 o 5 -9 1 157.74 175.75 31.97 o 6 -9 1 95.60 103.36 24.59 o 7 -9 1 142.51 163.42 51.97 o 8 -9 1 38.70 59.68 23.87 o 9 -9 1 6.88 33.14 24.87 o -8 -8 1 0.54 27.73 40.23 o -7 -8 1 40.37 15.93 32.32 o -6 -8 1 74.85 91.91 33.69 o -5 -8 1 1250.02 1124.05 97.19 o -4 -8 1 276.83 135.35 36.33 o -3 -8 1 6631.68 5991.35 317.00 o -2 -8 1 188.83 237.99 75.64 o -1 -8 1 3051.30 3493.57 115.76 o 0 -8 1 287.98 381.49 42.17 o 1 -8 1 2.06 12.34 14.93 o 2 -8 1 1657.15 1656.42 74.80 o 3 -8 1 528.80 527.21 36.16 o 4 -8 1 2488.42 2292.35 203.88 o 5 -8 1 41.75 37.45 19.35 o 6 -8 1 2823.28 2543.18 110.63 o 7 -8 1 935.00 932.31 54.36 o 8 -8 1 128.21 139.65 25.17 o 9 -8 1 102.57 116.67 47.27 o -9 -7 1 0.11 19.71 35.41 o -8 -7 1 286.72 270.35 54.67 o -7 -7 1 363.98 416.25 60.28 o -6 -7 1 189.20 154.26 40.11 o -5 -7 1 519.60 479.09 70.37 o -4 -7 1 0.58 5.16 19.25 o -3 -7 1 7.11 2.18 14.12 o -2 -7 1 526.33 550.13 35.45 o -1 -7 1 437.52 539.43 30.28 o 0 -7 1 11.98 43.84 11.17 o 1 -7 1 68.86 84.68 12.57 o 2 -7 1 825.98 982.32 49.84 o 3 -7 1 34.94 52.27 29.97 o 4 -7 1 0.31 -2.94 12.86 o 5 -7 1 463.17 492.85 35.00 o 6 -7 1 39.03 25.37 16.68 o 7 -7 1 37.98 56.37 19.94 o 8 -7 1 2.29 24.04 18.46 o 9 -7 1 8.90 15.13 19.75 o 10 -7 1 0.86 17.31 32.78 o -10 -6 1 42.11 43.44 39.31 o -9 -6 1 2.12 20.06 35.18 o -8 -6 1 54.51 47.45 33.81 o -7 -6 1 28.97 50.82 23.45 o -6 -6 1 55.05 101.44 22.72 o -5 -6 1 228.86 190.47 31.40 o -4 -6 1 4130.64 4096.89 165.47 o -3 -6 1 5662.27 5852.50 183.36 o -2 -6 1 303.15 297.98 18.65 o -1 -6 1 3877.54 4487.19 142.43 o 0 -6 1 623.18 778.16 32.65 o 1 -6 1 644.55 824.87 33.84 o 2 -6 1 210.32 294.14 20.46 o 3 -6 1 442.66 482.41 103.78 o 4 -6 1 2644.01 2514.36 116.55 o 5 -6 1 674.86 646.33 38.66 o 6 -6 1 6388.11 5540.39 213.83 o 7 -6 1 117.14 121.87 21.24 o 8 -6 1 319.55 347.61 32.21 o 9 -6 1 79.90 109.67 30.14 o 10 -6 1 7.42 46.76 32.09 o -10 -5 1 198.10 178.90 47.56 o -9 -5 1 160.82 176.02 44.87 o -8 -5 1 1236.48 1341.70 90.48 o -7 -5 1 47.14 93.24 25.15 o -6 -5 1 2504.09 2268.39 142.00 o -5 -5 1 28.86 52.56 17.46 o -4 -5 1 759.48 742.73 41.99 o -3 -5 1 138.82 168.05 28.75 o -2 -5 1 397.39 430.49 35.80 o -1 -5 1 1123.12 1357.12 48.17 o 0 -5 1 671.41 825.10 32.38 o 1 -5 1 11588.32 15243.81 461.63 o 2 -5 1 1496.75 1686.02 57.30 o 3 -5 1 918.50 843.25 79.71 o 4 -5 1 104.97 133.09 29.74 o 5 -5 1 1840.22 1687.91 77.93 o 6 -5 1 500.47 444.90 41.49 o 7 -5 1 335.17 363.23 30.20 o 8 -5 1 121.87 128.72 22.27 o 9 -5 1 15.69 -9.63 22.92 o 10 -5 1 26.57 62.35 30.03 o 11 -5 1 0.93 -26.70 28.31 o -10 -4 1 74.47 135.07 30.98 o -9 -4 1 6.57 -22.63 22.37 o -8 -4 1 161.98 170.72 29.61 o -7 -4 1 351.48 326.95 35.05 o -6 -4 1 1150.71 1093.68 84.69 o -5 -4 1 547.92 498.64 35.62 o -4 -4 1 8374.38 8023.69 307.68 o -3 -4 1 3843.18 3966.36 158.96 o -2 -4 1 2647.96 3087.85 98.17 o -1 -4 1 7605.03 9485.38 287.90 o 0 -4 1 42.01 46.12 7.05 o 1 -4 1 484.47 639.50 25.21 o 2 -4 1 4057.49 4590.44 172.38 o 3 -4 1 3209.39 3154.79 122.20 o 4 -4 1 22.03 14.56 10.26 o 5 -4 1 2355.66 2058.57 85.55 o 6 -4 1 3399.08 3288.34 167.67 o 7 -4 1 0.14 -3.82 13.70 o 8 -4 1 566.26 547.60 36.99 o 9 -4 1 312.00 337.17 45.27 o 10 -4 1 36.91 37.59 28.65 o 11 -4 1 77.60 78.96 36.44 o -11 -3 1 4.79 15.13 36.79 o -10 -3 1 18.02 51.18 24.96 o -9 -3 1 253.55 327.01 36.71 o -8 -3 1 879.38 989.61 83.55 o -7 -3 1 520.27 552.37 66.59 o -6 -3 1 3279.61 3216.06 192.19 o -5 -3 1 26.37 46.41 16.70 o -4 -3 1 2736.84 2680.41 110.72 o -3 -3 1 121.56 95.12 13.10 o -2 -3 1 2641.28 2867.41 89.98 o -1 -3 1 16892.60 19874.74 597.14 o 0 -3 1 1558.79 1993.70 63.96 o 1 -3 1 1756.60 2119.26 68.90 o 2 -3 1 353.94 369.96 20.67 o 3 -3 1 8795.19 8655.90 317.49 o 4 -3 1 59.13 48.71 10.93 o 5 -3 1 1467.16 1253.25 44.21 o 6 -3 1 1627.55 1476.05 65.15 o 7 -3 1 1736.23 1467.14 66.81 o 8 -3 1 3.95 -11.00 19.94 o 9 -3 1 393.79 417.97 50.20 o 10 -3 1 7.54 3.67 26.24 o 11 -3 1 57.13 52.49 36.79 o -11 -2 1 10.00 -1.03 37.59 o -10 -2 1 215.42 318.60 55.47 o -9 -2 1 148.98 195.34 30.96 o -8 -2 1 17.48 45.45 19.81 o -7 -2 1 1722.06 1704.92 83.51 o -6 -2 1 185.49 193.11 41.26 o -5 -2 1 4646.64 4531.81 181.41 o -4 -2 1 1439.37 1442.95 65.74 o -3 -2 1 651.37 709.40 35.59 o -2 -2 1 4.95 12.24 5.88 o -1 -2 1 7337.50 8209.14 247.58 o 0 -2 1 6150.50 9134.96 274.86 o 1 -2 1 12255.73 13507.51 405.96 o 2 -2 1 9227.09 9733.05 353.88 o 3 -2 1 87.76 83.43 13.29 o 4 -2 1 4028.64 3554.96 111.35 o 5 -2 1 334.88 261.41 15.29 o 6 -2 1 36.53 25.27 8.94 o 7 -2 1 49.98 48.02 14.26 o 8 -2 1 566.60 521.46 51.92 o 9 -2 1 739.05 789.86 69.57 o 10 -2 1 16.69 25.10 29.57 o 11 -2 1 262.96 293.50 52.83 o -11 -1 1 44.94 -36.44 31.97 o -10 -1 1 7.80 46.19 34.38 o -9 -1 1 84.43 80.22 36.79 o -8 -1 1 243.04 231.72 28.19 o 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