#------------------------------------------------------------------------------ #$Date: 2009-10-12 18:56:40 +0300 (Mon, 12 Oct 2009) $ #$Revision: 830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223121.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_2223121_Fobs loop_ _publ_author_name 'Cui, Yong-Ming' 'Zhang, Xian' 'Liu, Lian' 'Wang, Qiang' _publ_section_title ; Bis{2-[(1H-pyrrol-2-yl)methyliminomethyl]phenolato-\k^2^N,O}zinc(II) ; _journal_coeditor_code HY2222 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1151 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 104.108 _cell_angle_beta 95.830 _cell_angle_gamma 100.126 _cell_length_a 5.3443 _cell_length_b 9.8669 _cell_length_c 10.1392 _exptl_crystal_F_000 240.00 _reflns_d_resolution_high 0.7493 _[local]_cod_data_source_file hy2222Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tt IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 99.65 _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 2043.26 2046.28 98.57 o 2 0 0 219.06 272.48 9.62 o 3 0 0 593.42 616.03 25.24 o 4 0 0 46.19 30.80 1.20 o 5 0 0 43.42 42.88 3.46 o 6 0 0 0.87 1.09 0.62 o -7 1 0 68.53 77.60 5.84 o -6 1 0 78.33 86.89 6.69 o -5 1 0 124.43 124.89 8.62 o -4 1 0 265.41 280.69 15.11 o -3 1 0 965.50 1401.99 70.66 o -2 1 0 193.94 143.18 5.11 o -1 1 0 2.09 2.59 0.24 o 0 1 0 1970.96 1648.71 119.48 o 1 1 0 332.83 352.74 15.94 o 2 1 0 462.15 570.13 23.40 o 3 1 0 479.30 600.03 36.21 o 4 1 0 277.16 257.96 33.81 o 5 1 0 16.65 19.89 1.32 o 6 1 0 10.59 12.07 1.61 o -7 2 0 32.44 40.17 3.24 o -6 2 0 70.90 65.94 5.01 o 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o 1 -5 1 673.57 867.46 30.94 o 2 -5 1 317.59 377.82 15.34 o 3 -5 1 49.64 39.31 1.74 o 4 -5 1 432.29 419.45 17.23 o 5 -5 1 181.95 188.81 19.51 o 6 -5 1 2.14 3.23 0.46 o -6 -4 1 24.32 23.70 2.07 o -5 -4 1 57.56 49.46 2.78 o -4 -4 1 46.71 40.41 4.10 o -3 -4 1 900.71 921.89 39.42 o -2 -4 1 117.04 104.75 3.80 o -1 -4 1 236.20 362.73 12.95 o 0 -4 1 1525.20 1403.02 49.83 o 1 -4 1 1042.52 1064.48 43.54 o 2 -4 1 1384.24 1541.75 62.91 o 3 -4 1 42.16 61.67 3.49 o 4 -4 1 251.50 282.12 17.05 o 5 -4 1 163.07 137.59 6.74 o 6 -4 1 1.76 2.49 0.41 o -6 -3 1 20.99 25.40 2.17 o -5 -3 1 17.85 18.92 1.56 o -4 -3 1 0.92 0.85 0.45 o -3 -3 1 282.84 278.48 11.97 o -2 -3 1 674.57 843.04 29.86 o -1 -3 1 1399.67 1390.23 49.49 o 0 -3 1 2918.93 3119.02 110.69 o 1 -3 1 531.35 599.80 24.57 o 2 -3 1 2.98 1.99 0.15 o 3 -3 1 69.84 49.77 1.93 o 4 -3 1 128.57 119.49 5.19 o 5 -3 1 18.86 22.89 1.47 o 6 -3 1 28.54 36.66 4.22 o 7 -3 1 1.03 1.24 0.54 o -6 -2 1 32.22 30.23 1.82 o -5 -2 1 42.33 44.33 2.47 o -4 -2 1 102.54 110.41 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1 171.36 156.93 8.42 o 1 10 1 119.94 130.10 7.06 o 2 10 1 40.30 39.67 3.11 o -4 11 1 21.76 19.18 1.33 o -3 11 1 23.26 20.51 1.34 o -2 11 1 33.69 28.13 2.74 o -1 11 1 27.42 27.80 2.62 o 0 11 1 93.10 105.35 6.34 o 1 11 1 10.44 13.44 1.26 o -3 12 1 10.07 9.48 0.86 o -2 12 1 43.05 39.51 3.58 o -1 12 1 5.85 5.33 0.85 o 0 12 1 28.27 34.22 3.16 o 1 -13 2 61.36 61.32 3.84 o 2 -13 2 4.17 3.92 0.74 o -1 -12 2 5.40 5.12 0.58 o 0 -12 2 0.56 1.02 0.35 o 1 -12 2 20.49 24.47 1.57 o 2 -12 2 50.96 54.12 3.15 o 3 -12 2 10.47 8.35 1.00 o 4 -12 2 11.63 11.16 0.94 o -2 -11 2 23.62 20.95 1.38 o -1 -11 2 24.75 26.84 1.67 o 0 -11 2 41.54 42.79 2.50 o 1 -11 2 40.94 39.87 2.35 o 2 -11 2 75.42 82.22 3.56 o 3 -11 2 36.26 38.43 1.81 o 4 -11 2 34.91 33.07 1.61 o -3 -10 2 7.65 9.98 0.83 o -2 -10 2 27.97 26.42 1.65 o -1 -10 2 26.59 27.63 1.69 o 0 -10 2 235.55 239.84 12.85 o 1 -10 2 274.34 282.23 15.08 o 2 -10 2 87.08 79.47 3.42 o 3 -10 2 50.20 45.20 2.07 o 4 -10 2 60.96 76.87 6.88 o 5 -10 2 75.20 86.02 3.77 o -4 -9 2 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2 12 23.69 21.54 1.32 o 0 2 12 32.46 30.13 1.73 o -1 -6 13 12.08 18.86 1.73 o -2 -5 13 40.31 39.02 3.71 o -1 -5 13 6.90 7.33 0.91 o 0 -5 13 57.32 57.42 4.49 o 1 -5 13 12.74 16.31 1.43 o -2 -4 13 41.14 41.18 3.18 o -1 -4 13 12.00 12.90 1.30 o 0 -4 13 1.39 1.31 0.47 o 1 -4 13 6.71 7.88 0.66 o -2 -3 13 39.49 42.28 2.58 o -1 -3 13 27.61 30.93 2.59 o 0 -3 13 29.20 30.01 1.69 o 1 -3 13 10.00 11.51 0.94 o -2 -2 13 28.64 32.48 2.74 o -1 -2 13 13.54 16.75 1.06 o 0 -2 13 137.53 147.43 7.31 o -2 -1 13 16.05 20.92 1.90 o -1 -1 13 12.32 12.49 0.86 o 0 -1 13 0.35 0.89 0.34 o -1 0 13 53.39 49.11 2.63 o