#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:46:43 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181289 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/67/2236797.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_2236797_Fobs loop_ _publ_author_name 'Hwang, In Hong' 'Kim, Pan-Gi' 'Kim, Cheal' 'Kim, Youngmee' _publ_section_title ; Bis(\m-3-carboxy-2-hydroxypropane-1,2-dicarboxylato)bis(diaquazinc)--1,2-bis(pyridin-4-yl)ethene--water (1/1/2) ; _journal_coeditor_code ZS2234 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1305 _journal_page_last m1306 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 66.870 _cell_angle_beta 70.190 _cell_angle_gamma 75.910 _cell_length_a 9.4360 _cell_length_b 9.4540 _cell_length_c 10.0980 _exptl_crystal_F_000 412.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file zs2234Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 137.35 _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 1724.92 1584.67 52.07 o 2 0 0 1302.10 1216.77 40.82 o 3 0 0 631.99 658.72 23.64 o 4 0 0 82.54 96.86 7.11 o 5 0 0 721.73 681.67 26.30 o 6 0 0 591.50 567.15 23.92 o 7 0 0 354.97 307.58 27.77 o 8 0 0 691.89 655.59 29.27 o 9 0 0 7.55 14.77 11.22 o -10 1 0 0.37 -3.95 17.24 o -9 1 0 217.50 240.59 26.08 o -8 1 0 157.34 101.49 18.11 o -7 1 0 10.45 13.81 8.40 o -6 1 0 2009.28 1696.60 60.10 o -5 1 0 1522.69 1410.72 49.84 o -4 1 0 3.52 8.63 4.18 o -3 1 0 951.22 1046.20 36.26 o -2 1 0 8507.40 7729.85 251.38 o -1 1 0 2043.09 2187.98 67.82 o 0 1 0 5743.97 5138.98 209.92 o 1 1 0 2.04 3.22 2.04 o 2 1 0 2643.59 2764.62 126.93 o 3 1 0 7929.30 6809.72 317.73 o 4 1 0 419.62 458.66 54.73 o 5 1 0 1255.39 1198.10 57.44 o 6 1 0 98.51 107.38 10.35 o 7 1 0 137.86 159.19 13.29 o 8 1 0 327.02 337.53 18.80 o 9 1 0 31.20 27.17 16.47 o 10 1 0 459.63 550.76 43.12 o -10 2 0 7.32 7.57 19.02 o -9 2 0 74.49 61.96 19.48 o -8 2 0 210.86 218.49 24.55 o -7 2 0 250.72 303.80 26.37 o -6 2 0 1774.43 1742.47 66.82 o -5 2 0 970.89 761.10 78.28 o -4 2 0 75.32 100.85 10.88 o -3 2 0 139.45 123.79 6.98 o -2 2 0 1693.30 1709.07 54.86 o -1 2 0 569.98 682.80 24.52 o 0 2 0 234.26 208.22 6.68 o 1 2 0 2704.68 2490.69 229.76 o 2 2 0 1154.74 1076.35 51.69 o 3 2 0 23.44 34.81 4.04 o 4 2 0 2069.10 2007.32 67.72 o 5 2 0 1446.47 1307.53 46.31 o 6 2 0 173.21 156.41 11.59 o 7 2 0 373.36 405.91 29.12 o 8 2 0 6.63 11.07 12.90 o 9 2 0 265.53 285.15 27.85 o 10 2 0 53.06 86.68 24.01 o -10 3 0 161.12 142.85 27.98 o -9 3 0 29.70 42.61 19.09 o -8 3 0 9.72 9.65 15.23 o -7 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550.56 533.87 32.02 o 2 -8 1 0.54 0.38 8.74 o 3 -8 1 225.88 250.03 17.62 o 4 -8 1 211.58 227.07 34.29 o 5 -8 1 132.73 120.18 13.70 o -8 -7 1 180.38 108.14 31.76 o -7 -7 1 113.06 107.66 29.05 o -6 -7 1 107.91 63.20 25.35 o -5 -7 1 1591.01 1173.89 68.11 o -4 -7 1 220.70 177.06 25.39 o -3 -7 1 576.14 504.22 29.42 o -2 -7 1 67.56 62.47 10.19 o -1 -7 1 140.02 143.94 14.60 o 0 -7 1 1925.94 2015.39 90.43 o 1 -7 1 6.34 3.87 9.19 o 2 -7 1 383.86 438.46 21.00 o 3 -7 1 442.42 459.60 22.17 o 4 -7 1 79.80 86.28 10.98 o 5 -7 1 143.03 142.46 29.16 o 6 -7 1 77.83 75.84 12.07 o 7 -7 1 18.24 15.58 19.60 o -9 -6 1 79.97 51.13 28.25 o -8 -6 1 56.73 61.85 26.52 o -7 -6 1 21.79 24.68 22.04 o -6 -6 1 426.26 381.01 34.47 o -5 -6 1 1549.84 1557.38 84.11 o -4 -6 1 12.79 10.99 15.22 o -3 -6 1 104.79 101.62 19.08 o -2 -6 1 596.79 590.02 23.96 o -1 -6 1 898.10 814.29 56.24 o 0 -6 1 2113.99 2073.50 68.67 o 1 -6 1 7.71 12.36 5.35 o 2 -6 1 1295.53 1469.86 72.93 o 3 -6 1 600.20 723.68 55.31 o 4 -6 1 266.92 285.73 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