#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013922.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_2013922 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2004 _journal_volume 60 _journal_page_first i53 _journal_page_last i55 _publ_section_title ; The alkali hypophosphites KH~2~PO~2~, RbH~2~PO~2~ and CsH~2~PO~2~ ; loop_ _publ_author_name 'Naumova, Marina I.' 'Kuratieva, Natalia V.' 'Podberezskaya, Nina V.' 'Naumov, Dmitry Yu.' _chemical_name_common 'Caesium hypophosphite' _chemical_formula_moiety 'H2 O2 P , Cs' _chemical_formula_sum 'Cs H2 O2 P' _chemical_formula_structural 'Cs H2 P O2' _chemical_formula_iupac 'Cs H2 P O2' _chemical_formula_weight 197.90 _symmetry_cell_setting 'Orthorhombic' _symmetry_space_group_name_H-M 'P n m a' _symmetry_space_group_name_Hall '-P 2ac 2n' 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' _cell_length_a 8.3776(9) _cell_length_b 6.6271(6) _cell_length_c 7.9165(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 439.52(8) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 2.991 _diffrn_ambient_temperature 298(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 Cs 0.63434(6) 0.2500 0.13628(8) 0.0404(3) Uani d S 1 . . Cs P 0.3901(3) 0.7500 0.3333(4) 0.0461(6) Uani d S 1 . . P H1 0.528(13) 0.7500 0.425(15) 0.055 Uiso d S 1 . . H H2 0.255(13) 0.7500 0.453(16) 0.055 Uiso d S 1 . . H O 0.3849(5) 0.5577(9) 0.2368(9) 0.0584(15) 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 Cs 0.0410(4) 0.0360(4) 0.0443(4) 0.000 -0.0005(2) 0.000 P 0.0511(14) 0.0427(14) 0.0445(14) 0.000 0.0017(11) 0.000 O 0.065(3) 0.036(3) 0.074(4) 0.003(2) 0.012(3) 0.000(3) 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 Cs O 7_565 3.026(5) ? Cs O . 3.026(5) Yes Cs O 6_656 3.094(5) ? Cs O 4 3.094(5) Yes Cs O 3_645 3.221(7) Yes Cs O 5_665 3.221(7) ? P O . 1.487(6) Yes P O 7_575 1.487(6) ? P H1 . 1.37(11) yes P H2 . 1.48(12) yes O Cs 6_556 3.094(5) ? O Cs 5_665 3.221(7) ?