#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218547.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_2218547_Fobs loop_ _publ_author_name 'Xia, Dong-Sheng' 'Chen, Wu' 'Wang, Hao' 'Zeng, Qing-Fu' _publ_section_title ; Bis{(E)-2,4-diiodo-6-[(2-morpholinoethyl)iminomethyl]phenolato}nickel(II) ; _journal_coeditor_code SJ2504 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m842 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 87.138 _cell_angle_beta 79.028 _cell_angle_gamma 76.197 _cell_length_a 9.9400 _cell_length_b 11.3710 _cell_length_c 14.5260 _exptl_crystal_F_000 972.00 _reflns_d_resolution_high 0.8106 _[local]_cod_data_source_file sj2504Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' X in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 362.80 _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 41424.13 31133.70 369.54 o 2 0 0 4119.29 3676.63 43.62 o 3 0 0 566.87 369.10 20.54 o 4 0 0 24274.42 22965.40 150.21 o 5 0 0 6678.44 6213.13 88.76 o 6 0 0 554.51 493.43 36.19 o 7 0 0 285.84 291.05 34.04 o 8 0 0 152.17 211.39 29.97 o 9 0 0 465.89 398.00 46.11 o 10 0 0 1.25 2.23 37.94 o 11 0 0 146.93 79.44 39.02 o -11 1 0 501.48 464.69 59.54 o -10 1 0 339.74 305.39 53.83 o -9 1 0 297.29 287.62 43.92 o -8 1 0 434.35 380.85 47.49 o -7 1 0 8472.09 8702.50 132.88 o -6 1 0 14173.80 13619.86 149.76 o -5 1 0 8449.30 8326.84 111.29 o -4 1 0 21800.15 22587.67 157.59 o -3 1 0 4234.79 4515.19 63.60 o -2 1 0 51242.93 47954.12 708.82 o -1 1 0 967.57 1385.29 23.40 o 0 1 0 148.87 181.07 15.10 o 1 1 0 2084.58 2459.43 27.90 o 2 1 0 638.17 725.73 21.02 o 3 1 0 5005.34 4981.89 62.33 o 4 1 0 5034.69 4788.09 71.80 o 5 1 0 2597.40 2329.54 59.08 o 6 1 0 3072.27 2815.33 72.59 o 7 1 0 414.19 347.89 36.98 o 8 1 0 138.40 162.23 33.87 o 9 1 0 49.10 55.36 32.73 o 10 1 0 704.06 712.87 51.52 o 11 1 0 97.59 53.63 39.79 o -11 2 0 168.61 172.97 46.55 o -10 2 0 39.20 18.86 44.54 o -9 2 0 0.60 31.86 39.19 o -8 2 0 268.85 148.21 45.62 o -7 2 0 824.78 1009.31 56.52 o -6 2 0 751.25 537.59 28.57 o -5 2 0 7707.62 8328.14 111.57 o -4 2 0 178.77 22.27 22.27 o -3 2 0 40394.72 37160.09 21.09 o -2 2 0 48017.96 43484.84 758.07 o -1 2 0 30409.38 26514.98 509.34 o 0 2 0 479.85 825.63 39.07 o 1 2 0 1424.98 1955.04 32.21 o 2 2 0 3069.41 3431.94 47.79 o 3 2 0 409.13 512.61 24.19 o 4 2 0 345.80 430.95 26.46 o 5 2 0 316.92 291.89 27.76 o 6 2 0 7564.54 7291.69 113.41 o 7 2 0 25.59 52.55 29.54 o 8 2 0 22.12 67.66 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132.15 o -1 4 0 6067.95 6227.98 85.41 o 0 4 0 3088.05 3328.17 44.91 o 1 4 0 15752.44 16288.58 129.79 o 2 4 0 40885.86 41129.88 206.79 o 3 4 0 37669.27 40672.18 219.59 o 4 4 0 2780.17 2645.64 64.34 o 5 4 0 875.62 927.69 47.39 o 6 4 0 240.97 176.98 37.46 o 7 4 0 525.92 548.75 52.83 o 8 4 0 14.04 66.24 43.79 o 9 4 0 1315.11 1317.16 79.45 o 10 4 0 57.67 66.00 46.13 o 11 4 0 51.07 49.13 51.24 o 12 4 0 3.41 13.09 50.93 o -9 5 0 31.31 47.37 39.25 o -8 5 0 311.40 430.56 52.27 o -7 5 0 58.64 51.27 41.08 o -6 5 0 180.20 146.16 42.49 o -5 5 0 547.54 425.50 27.04 o -4 5 0 4868.69 5265.08 103.62 o -3 5 0 2453.01 2577.85 70.83 o -2 5 0 299.61 323.26 25.78 o -1 5 0 1955.10 2075.95 63.60 o 0 5 0 603.08 687.76 25.29 o 1 5 0 5041.66 4894.87 84.31 o 2 5 0 31751.67 34231.04 212.34 o 3 5 0 11645.12 11706.21 130.95 o 4 5 0 1.06 11.00 21.61 o 5 5 0 2203.74 2022.43 69.68 o 6 5 0 11004.79 12026.83 164.78 o 7 5 0 15390.89 15786.46 205.27 o 8 5 0 970.74 963.62 69.12 o 9 5 0 0.75 3.14 53.09 o 10 5 0 168.97 193.61 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139.09 109.38 40.60 o 2 9 0 6938.11 6792.13 152.73 o 3 9 0 10534.82 10628.08 186.87 o 4 9 0 5600.45 5345.49 141.90 o 5 9 0 6386.56 6012.78 158.20 o 6 9 0 976.91 920.92 80.52 o 7 9 0 3549.35 3569.96 139.93 o 8 9 0 1497.87 1248.02 105.76 o 9 9 0 2114.40 2318.04 132.86 o 10 9 0 1334.87 1186.83 74.71 o -6 10 0 46.07 98.09 45.87 o -5 10 0 112.69 168.74 42.48 o -4 10 0 380.77 378.22 58.65 o -3 10 0 766.48 872.62 65.44 o -2 10 0 3982.42 4385.83 138.77 o -1 10 0 1969.63 2131.73 109.37 o 0 10 0 82.45 81.89 34.43 o 1 10 0 647.06 627.70 64.63 o 2 10 0 2198.69 2170.26 98.99 o 3 10 0 5843.81 5915.15 158.96 o 4 10 0 1011.38 940.72 83.19 o 5 10 0 39.97 61.89 53.99 o 6 10 0 12.22 39.27 61.04 o 7 10 0 96.28 93.58 65.74 o 8 10 0 0.05 204.37 74.75 o 9 10 0 2003.09 1460.33 133.65 o 10 10 0 273.83 435.04 89.56 o -5 11 0 0.73 9.92 47.57 o -4 11 0 282.00 355.77 55.76 o -3 11 0 2.04 3.28 41.66 o -2 11 0 117.62 80.18 59.79 o -1 11 0 8.58 59.12 51.97 o 0 11 0 132.18 154.56 35.15 o 1 11 0 1210.44 1100.37 84.57 o 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