#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014899.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_2014899_Fobs loop_ _publ_author_name 'U\,car, \.Ibrahim' 'Bulut, Ahmet' 'B\"uy\"ukg\"ung\"or, Orhan' _publ_section_title ; catena-Poly[[[diaquabis(pyridine-4-carboxamide-\kN)copper(II)]-\m~2~-squarato-\kO^1^:O^3^] dihydrate] ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m218 _journal_page_last m220 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 116.535 _cell_angle_gamma 90.000 _cell_length_a 11.3221 _cell_length_b 7.7824 _cell_length_c 12.6314 _exptl_crystal_F_000 506.00 _reflns_d_resolution_high 0.7609 _[local]_cod_data_source_file sk1824Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TEST STRUCTURE D:\DATA\ABULUT20_DENE\ABULUT20' _shelx_refln_list_code 3 _shelx_f_calc_maximum 149.56 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 2 0 0 151.1092 2.3430 149.5403 0.0000 4 0 0 88.2022 3.5706 86.8074 0.0000 6 0 0 25.5103 1.3148 24.5284 0.0000 8 0 0 5.5152 3.6847 4.9126 0.0000 10 0 0 2.7643 3.7593 -1.9822 0.0000 12 0 0 8.5673 3.8492 7.4068 0.0000 1 1 0 71.1962 1.4519 67.3366 0.0000 2 1 0 53.7663 0.7111 51.7119 0.0000 3 1 0 51.9989 0.7649 49.9137 0.0000 4 1 0 2.0804 2.5251 -0.4806 0.0000 5 1 0 51.9252 0.9279 52.1033 0.0000 6 1 0 8.8782 1.1472 8.5694 0.0000 7 1 0 19.5056 0.6466 19.4628 0.0000 8 1 0 3.9762 3.1547 -3.2461 0.0000 9 1 0 19.2837 0.7309 19.2660 0.0000 10 1 0 11.6017 1.3330 -11.5929 0.0000 11 1 0 6.9549 2.4377 6.9801 0.0000 12 1 0 2.7033 3.4804 1.1322 0.0000 13 1 0 6.5165 3.2566 5.4900 0.0000 0 2 0 5.5265 1.1278 6.1001 0.0000 1 2 0 34.5998 0.3415 32.4415 0.0000 2 2 0 71.7928 0.8997 71.1531 0.0000 3 2 0 71.9451 0.8939 68.6632 0.0000 4 2 0 43.8772 0.6663 42.9758 0.0000 5 2 0 17.2109 0.5703 -16.6032 0.0000 6 2 0 26.5394 0.4519 26.6750 0.0000 7 2 0 7.5585 1.4617 7.7284 0.0000 8 2 0 24.9294 0.5952 25.1637 0.0000 9 2 0 5.5997 2.4774 -5.2788 0.0000 10 2 0 5.3818 2.6719 4.3544 0.0000 11 2 0 13.9337 1.0884 -14.4107 0.0000 12 2 0 2.6168 3.7177 1.4686 0.0000 13 2 0 5.2959 4.0775 -6.2210 0.0000 1 3 0 58.7934 1.1201 58.5215 0.0000 2 3 0 72.3693 1.1861 -69.3483 0.0000 3 3 0 77.0097 0.8638 74.4737 0.0000 4 3 0 8.8963 0.8532 -8.3806 0.0000 5 3 0 46.6464 0.5528 45.4349 0.0000 6 3 0 16.4948 0.5559 -16.8102 0.0000 7 3 0 35.5441 0.4109 34.8318 0.0000 8 3 0 11.3234 1.1252 10.7336 0.0000 9 3 0 21.7541 0.6974 21.9390 0.0000 10 3 0 6.1889 2.3440 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