#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:09:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180972 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/52/2205212.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_2205212_Fobs loop_ _publ_author_name 'Huo, Li-Hua' 'Cheng, Xiao Li' 'Zhao, Hui' 'Ng, Seik Weng' _publ_section_title ; catena-Poly[[diaqua[3-(2-pyridyl)-1H-pyrazole-\kN^2^]cadmium(II)]-\m-squarato-\k^2^O:O'] ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m460 _journal_page_last m462 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 104.869 _cell_angle_beta 97.273 _cell_angle_gamma 93.291 _cell_length_a 6.0660 _cell_length_b 8.6429 _cell_length_c 13.2718 _exptl_crystal_F_000 400.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file bt6598Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 226.30 _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 4717.89 4828.10 35.52 o 2 0 0 0.12 1.84 1.17 o 3 0 0 5146.91 5555.51 51.35 o 4 0 0 3031.27 3215.53 31.13 o 5 0 0 1143.80 1141.83 11.78 o 6 0 0 16.83 17.67 1.64 o 7 0 0 218.01 204.80 3.22 o -7 1 0 207.82 212.72 12.74 o -6 1 0 1112.72 1104.94 10.41 o -5 1 0 664.19 645.92 6.64 o -4 1 0 649.15 657.12 42.02 o -3 1 0 527.85 505.62 7.73 o -2 1 0 4529.24 4538.52 41.49 o 1 1 0 162.30 180.84 2.71 o 2 1 0 3803.04 3806.63 40.08 o 3 1 0 2153.39 2158.37 17.19 o 4 1 0 171.83 179.03 2.51 o 5 1 0 2.37 4.94 3.04 o 6 1 0 671.67 678.40 7.18 o 7 1 0 338.89 330.61 4.53 o -7 2 0 629.69 597.32 7.00 o -6 2 0 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