#------------------------------------------------------------------------------ #$Date: 2016-02-19 14:29:56 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176759 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/81/2008199.cif $ #------------------------------------------------------------------------------ # # 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_2008199 loop_ _publ_author_name 'Solovyov, Leonid A.' 'Blokhin, Alexander I.' 'Mulagaleev, Ruslan F.' 'Kirik, Sergei D.' _publ_contact_author ; Dr Sergei Kirik Institute of Chemistry & Chemical Technology, 660049, Krasnoyarsk, Russia ; _publ_section_title ; Ag~2~[Pd(NH~3~)~2~(SO~3~)~2~] powder ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 293 _journal_page_last 296 _journal_paper_doi 10.1107/S0108270198012724 _journal_volume 55 _journal_year 1999 _chemical_formula_analytical 'Ag2.01 (Pd1.01 (N H3)1.95 (S O3)1.98)' _chemical_formula_iupac 'Ag2 [Pd (N H3)2 (SO3)2]' _chemical_formula_structural 'Ag2 (Pd (N H3)2 (S O3)2)' _chemical_formula_sum 'Ag2 H6 N2 O6 Pd S2' _chemical_formula_weight 516.33 _chemical_name_common 'silver(I) diammino-disulfito-palladat(II)' _chemical_name_systematic ; disilver(I) diamminedisulfitopalladium(II) ; _chemical_temperature_decomposition 448.15 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 108.2200(10) _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 7.05180(10) _cell_length_b 5.85100(10) _cell_length_c 10.3799(2) _cell_measurement_temperature 293 _cell_volume 406.803(12) _computing_cell_refinement 'DBWM [local modification of DBWS-9006PC (Wiles & Young, 1981)]' _computing_data_collection 'DRON-4 data collection software' _computing_data_reduction 'XDIG (Solovyov, 1998)' _computing_molecular_graphics 'XP (Siemens, 199?)' _computing_structure_refinement DBWM _computing_structure_solution 'Patterson & Fourier syntheses (local programs)' _diffrn_ambient_temperature 293 _diffrn_measurement_device 'DRON-4 powder diffractometer' _diffrn_measurement_method '\q/2\q scan' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'conventional sealed tube' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents 0 _diffrn_reflns_number 330 _diffrn_reflns_theta_max 45 _diffrn_reflns_theta_min 6 _exptl_absorpt_process_details none _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.66 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 5 _refine_ls_number_parameters 41 _refine_ls_number_restraints 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme sigma _cod_data_source_file av1026.cif _cod_data_source_block agpdnso3 _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' tag was changed to '_chemical_temperature_decomposition' since the value had been given as 'decomposes at 175\%C'. The value 'decomposes at 175\%C' was changed to '448.15' - it was converted from degrees Celsius(C) to Kelvins(K). Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_chemical_melting_point' tag was changed to '_chemical_temperature_decomposition' since the value had been given as 'decomposes at 175\%C'. The value 'decomposes at 175\%C' was changed to '448.15' - it was converted from degrees Celsius(C) to Kelvins(K). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 406.80(3) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2008199 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' '-x, y+1/2, -z+1/2' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd 0 0 0 1 Ag 0.4396(2) -0.2340(3) 0.14780(10) 1 S 0.2515(6) 0.2626(8) 0.03580(10) 1 O1 0.4430(10) 0.174(2) 0.1161(9) 1 O2 0.2140(10) 0.464(2) 0.1134(8) 1 O3 0.2540(10) 0.3550(10) -0.0960(10) 1 N -0.0960(10) 0.1570(10) 0.1485(9) 1 H1 -0.150 0.294 0.119 1 H2 0.010 0.176 0.223 1 H3 -0.187 0.068 0.168 1 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source AG AG -.060 4.282 'Cromer (1971). Int. Tables Vol. IV' PD PD -.059 3.934 'Cromer (1971). Int. Tables Vol. IV' S S .319 .557 'Cromer (1971). Int. Tables Vol. IV' O O .047 .032 'Cromer (1971). Int. Tables Vol. IV' N N .029 .018 'Cromer (1971). Int. Tables Vol. IV' H H .0000 .0000 'Cromer (1971). Int. Tables Vol. IV' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Pd S O1 . . 113.0(8) yes Pd S O2 . . 110.8(7) yes Pd S O3 . . 109.1(7) yes N Pd S . . 89.9(5) yes O1 S O2 . . 105.0(10) yes O1 S O3 . . 113.0(10) yes O2 S O3 . . 105.0(10) yes Pd N O3 . 2_565 117.8(7) yes Pd N O3 . 4_566 106.1(7) yes O3 N O3 2_565 4_566 109.3(6) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Pd N . . 2.078(9) yes Pd S . . 2.288(5) yes Pd Ag . . 3.2960(10) yes Ag O1 . . 2.410(10) yes Ag O1 . 3_645 2.390(9) yes Ag O2 . 1_545 2.332(9) yes Ag O3 . 2_655 2.490(10) yes S O1 . . 1.450(10) yes S O2 . . 1.500(10) yes S O3 . . 1.480(10) yes N O3 . 2_565 3.050(10) yes N O3 . 4_566 3.000(10) yes