#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/12/2221223.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_2221223_Fobs loop_ _publ_author_name 'Liu, Bing-Xin' 'Yu, Yan-Ping' 'Cao, Zen' 'Zhang, Liang-Jun' _publ_section_title ; Tetraaqua(2,2'-diamino-4,4'-bi-1,3-thiazole-\k^2^N^3^,N^3'^)nickel(II) bis(pyridine-2,6-dicarboxylato-\k^3^O^2^,N,O^6^)nickel(II) trihydrate ; _journal_coeditor_code XU2461 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m277 _journal_page_last m278 _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 65.359 _cell_angle_beta 82.114 _cell_angle_gamma 66.018 _cell_length_a 11.4756 _cell_length_b 11.5609 _cell_length_c 13.2667 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.8404 _[local]_cod_data_source_file xu2461Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cao71' _shelx_refln_list_code 4 _shelx_F_calc_maximum 332.56 _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 2 0 0 438.82 509.61 10.80 o 3 0 0 15643.23 15317.06 194.14 o 4 0 0 47.28 53.48 6.62 o 5 0 0 4602.31 4612.19 61.80 o 6 0 0 2929.36 3112.61 49.96 o 7 0 0 22.83 25.79 6.21 o 8 0 0 6.69 11.46 5.79 o 9 0 0 72.72 94.21 18.53 o 10 0 0 432.66 404.25 34.51 o 11 0 0 13.27 -3.33 9.82 o 12 0 0 115.93 171.76 29.98 o -12 1 0 356.51 383.93 42.19 o -11 1 0 525.59 543.05 42.36 o -10 1 0 219.92 160.66 26.22 o -9 1 0 146.89 128.12 21.78 o -8 1 0 5260.30 5504.38 83.87 o -7 1 0 6112.40 6433.44 89.88 o 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800.58 30.15 o 2 9 0 914.54 941.96 32.19 o 3 9 0 208.56 163.65 15.44 o 4 9 0 659.95 678.06 45.18 o 5 9 0 518.26 540.45 23.62 o 6 9 0 112.30 113.51 20.24 o 7 9 0 196.46 199.44 26.90 o 8 9 0 44.81 47.92 15.03 o 9 9 0 0.00 9.40 10.25 o 10 9 0 66.06 58.59 17.42 o 11 9 0 96.90 75.33 20.41 o 12 9 0 26.37 9.40 14.01 o -3 10 0 185.64 165.95 30.58 o -2 10 0 212.76 238.55 34.59 o -1 10 0 0.11 -1.12 8.41 o 0 10 0 119.82 140.36 17.31 o 1 10 0 10.11 8.55 13.88 o 2 10 0 187.12 188.63 24.94 o 3 10 0 102.72 86.03 17.42 o 4 10 0 295.34 319.14 26.43 o 5 10 0 72.15 39.55 14.78 o 6 10 0 573.82 602.07 41.17 o 7 10 0 624.01 609.41 41.68 o 8 10 0 295.50 371.97 37.07 o 9 10 0 25.56 5.89 10.59 o -1 11 0 240.85 223.86 35.10 o 0 11 0 240.41 257.77 36.21 o 1 11 0 363.98 352.41 40.40 o 2 11 0 715.70 802.34 33.98 o 3 11 0 425.09 446.90 25.62 o 4 11 0 259.41 266.84 24.30 o 5 11 0 85.76 91.13 19.64 o 6 11 0 557.13 628.89 43.90 o 7 11 0 269.53 308.25 36.04 o 8 11 0 163.10 152.80 27.25 o 9 11 0 120.95 99.59 22.29 o 10 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