#------------------------------------------------------------------------------ #$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: svn://www.crystallography.net/cod/cif/2/2004983.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2004983 _publ_section_title ; catena-Poly[silver-\m-(di-2-pyridyl ketone)-N,O:N',O'] Tetrafluoroborate ; _journal_name_full 'Acta Crystallographica C' _journal_page_first 1426 _journal_page_last 1428 _journal_volume 52 _journal_year 1996 _chemical_formula_iupac '[Ag (C11 H8 N2 O)] , (B F4)' _chemical_formula_moiety 'C11 H8 N2 O Ag 1+, B F4 1-' _chemical_formula_sum 'C11 H8 Ag B F4 N2 O' _chemical_formula_weight 378.87 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 93.95(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.129(1) _cell_length_b 11.116(1) _cell_length_c 9.716(1) _cell_measurement_temperature 298 _cell_volume 1306.9(2) _exptl_crystal_density_diffrn 1.926 _exptl_crystal_density_meas 1.94 _[local]_cod_cif_authors_sg_H-M 'C 2/c' _[local]_cod_chemical_formula_sum_orig ' C11 H8 B N2 O F4 Ag' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2004983 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '1/2+x, 1/2+y, z' '-x, -y, -z' '1/2-x, 1/2-y, -z' '-x, y, 1/2-z' '1/2-x, 1/2+y, 1/2-z' 'x, -y, -1/2+z' '1/2+x, 1/2-y, -1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ag 0.0 0.5 0.0 0.0738(2) O 0.0 0.4297(3) 0.25 0.083(2) N -0.0600(2) 0.3156(3) 0.0100(2) 0.0538(9) C2 -0.1087(4) 0.2609(5) -0.0997(4) 0.0760(15) C3 -0.1541(5) 0.1486(6) -0.0960(6) 0.095(2) C4 -0.1519(4) 0.0903(5) 0.0238(6) 0.088(2) C5 -0.1008(4) 0.1424(3) 0.1404(4) 0.0665(13) C6 -0.0535(3) 0.2546(3) 0.1299(3) 0.0454(8) C7 0.0 0.3201(3) 0.25 0.0463(12) B 0.25 0.25 0.0 0.083(3) F1 0.3036(9) 0.2937(11) -0.0843(10) 0.159(5) F2 0.1471(6) 0.1914(6) -0.0649(7) 0.105(3) F3 0.2007(5) 0.3287(6) 0.0941(6) 0.092(2) F4 0.2929(6) 0.1536(6) 0.0851(6) 0.103(2) H2 -0.11185 0.30258 -0.18641 0.08 H3 -0.18607 0.11198 -0.17884 0.08 H4 -0.18725 0.01326 0.02917 0.08 H5 -0.09723 0.10091 0.22726 0.08