#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213918.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_2213918_Fobs loop_ _publ_author_name 'Eltayeb, Naser Eltaher' 'Teoh, Siang Guan' 'Teh, Jeannie Bee-Jan' 'Fun, Hoong-Kun' 'Ibrahim, Kamarulazizi' _publ_section_title ; {4,4'-Dibromo-2,2'-[1,2-phenylenebis(nitrilomethylidyne)]diphenolato-\k^4^O,O',N,N'}(pyridine-{\kN})zinc(II) ; _journal_coeditor_code NG2268 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1764 _journal_page_last m1765 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.989 _cell_angle_beta 94.233 _cell_angle_gamma 103.566 _cell_length_a 8.0236 _cell_length_b 12.7930 _cell_length_c 22.4773 _exptl_crystal_F_000 1216.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ng2268Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in P-1 (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 444.50 _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 0 396.75 371.97 44.15 o 2 0 0 45981.61 43454.14 915.95 o 3 0 0 4668.86 4686.97 145.48 o 4 0 0 301.47 341.13 21.68 o 5 0 0 555.25 548.86 19.22 o 6 0 0 6213.54 5908.42 87.27 o 7 0 0 1270.39 1302.56 33.43 o 8 0 0 361.64 388.54 33.00 o 9 0 0 275.05 320.68 25.62 o -9 1 0 1985.70 2115.19 52.69 o -8 1 0 4.35 22.18 22.74 o -7 1 0 1204.83 1208.70 28.89 o -6 1 0 29.58 31.58 10.50 o -5 1 0 1568.06 1585.96 41.19 o -4 1 0 2594.44 2503.82 55.18 o -3 1 0 31035.12 29207.21 534.75 o 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36.54 o -8 5 0 263.96 293.99 26.96 o -7 5 0 1644.81 1729.80 44.80 o -6 5 0 342.06 365.91 19.80 o -5 5 0 1373.27 1490.81 34.89 o -4 5 0 1686.79 1797.17 74.73 o -3 5 0 3514.94 3391.72 71.21 o -2 5 0 564.88 575.95 17.94 o -1 5 0 3259.55 3248.85 154.45 o 0 5 0 3199.97 3368.52 108.17 o 1 5 0 8970.61 9300.63 249.89 o 2 5 0 1892.48 1732.73 58.09 o 3 5 0 25.63 20.45 14.94 o 4 5 0 2641.76 2594.06 49.70 o 5 5 0 2107.99 2025.47 44.79 o 6 5 0 0.66 -8.32 18.92 o 7 5 0 397.04 401.07 28.37 o -9 6 0 53.43 76.17 26.85 o -8 6 0 140.61 175.58 21.37 o -7 6 0 196.07 208.42 30.66 o -6 6 0 87.26 94.10 17.43 o -5 6 0 650.64 654.86 33.78 o -4 6 0 431.30 389.13 19.00 o -3 6 0 49.12 54.61 11.36 o -2 6 0 5325.24 5280.31 155.87 o -1 6 0 9238.34 8852.83 248.36 o 0 6 0 352.05 281.71 41.04 o 1 6 0 8642.85 8617.57 233.69 o 2 6 0 21443.75 19345.25 637.74 o 3 6 0 1031.85 1013.31 33.12 o 4 6 0 165.65 197.30 26.48 o 5 6 0 45.72 76.74 23.14 o 6 6 0 205.86 264.88 45.34 o 7 6 0 173.03 161.53 27.40 o -9 7 0 128.91 165.81 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21.65 o -2 11 0 95.34 82.81 26.64 o -1 11 0 499.80 566.16 26.23 o 0 11 0 378.53 399.07 24.72 o 1 11 0 401.50 492.37 26.07 o 2 11 0 4092.68 3882.38 91.41 o 3 11 0 4298.59 3985.74 105.79 o 4 11 0 726.94 825.62 78.38 o -7 12 0 81.22 77.49 22.94 o -6 12 0 1517.59 1615.30 46.26 o -5 12 0 0.73 20.54 17.93 o -4 12 0 2667.61 2653.09 54.84 o -3 12 0 3772.43 3579.53 82.40 o -2 12 0 7663.67 7329.74 119.03 o -1 12 0 365.34 360.98 24.61 o 0 12 0 1720.97 1746.33 44.76 o 1 12 0 58.47 67.41 24.63 o 2 12 0 3693.92 3588.38 87.66 o 3 12 0 254.66 228.38 35.83 o -6 13 0 1442.30 1577.81 69.89 o -5 13 0 2234.97 2253.98 67.65 o -4 13 0 279.18 251.54 24.12 o -3 13 0 6101.73 6053.51 113.50 o -2 13 0 190.47 214.27 23.38 o -1 13 0 845.04 883.26 39.03 o 0 13 0 583.18 628.57 31.09 o 1 13 0 2068.52 2105.88 58.21 o 2 13 0 2190.16 2216.90 67.57 o -5 14 0 745.73 715.42 44.85 o -4 14 0 1497.87 1593.80 43.90 o -3 14 0 121.00 136.49 23.32 o -2 14 0 2334.16 2338.43 54.61 o -1 14 0 1642.42 1687.10 46.32 o 0 14 0 1889.57 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