#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/39/2013921.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_2013921 loop_ _publ_author_name 'Naumova, Marina I.' 'Kuratieva, Natalia V.' 'Podberezskaya, Nina V.' 'Naumov, Dmitry Yu.' _publ_section_title ; The alkali hypophosphites KH~2~PO~2~, RbH~2~PO~2~ and CsH~2~PO~2~ ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first i53 _journal_page_last i55 _journal_volume 60 _journal_year 2004 _chemical_formula_iupac 'Rb H2 P O2' _chemical_formula_moiety 'H2 O2 P , Rb' _chemical_formula_structural 'Rb H2 P O2' _chemical_formula_sum 'H2 O2 P Rb' _chemical_formula_weight 150.46 _chemical_name_common 'Rubidium hypophosphite' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 7.9835(9) _cell_length_b 6.3678(7) _cell_length_c 7.5755(11) _cell_measurement_temperature 298(2) _cell_volume 385.12(8) _diffrn_ambient_temperature 298(2) _exptl_crystal_density_diffrn 2.595 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2013921 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Rb 0.63134(9) 0.2500 0.13795(8) 0.0322(3) Uani d S 1 . . Rb P 0.3847(3) 0.7500 0.3289(2) 0.0343(4) Uani d S 1 . . P H1 0.491(10) 0.7500 0.437(8) 0.041 Uiso d S 1 . . H H2 0.255(9) 0.7500 0.439(9) 0.041 Uiso d S 1 . . H O 0.3797(5) 0.5504(4) 0.2297(4) 0.0434(8) Uani d . 1 . . O loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rb 0.0286(4) 0.0313(4) 0.0368(4) 0.000 -0.0015(4) 0.000 P 0.0356(10) 0.0335(8) 0.0336(9) 0.000 0.0024(10) 0.000 O 0.0471(19) 0.0297(15) 0.0533(19) 0.000(2) 0.0100(19) -0.0003(15) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Rb O . 2.859(3) yes Rb O 4 2.932(3) yes Rb O 7_565 2.859(3) ? Rb O 6_656 2.932(3) ? Rb O 3_645 3.063(3) yes Rb O 5_665 3.063(3) ? P O . 1.478(3) yes P O 7_575 1.478(3) ? P H1 . 1.18(7) yes P H2 . 1.33(7) yes O Rb 6_556 2.932(3) ? O Rb 5_665 3.063(3) ?