#------------------------------------------------------------------------------ #$Date: 2020-06-30 12:00:58 +0300 (Tue, 30 Jun 2020) $ #$Revision: 253556 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/84/1558443.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_1558443 loop_ _publ_author_name 'Janickis, Vitalijus' 'Maroy, Kjartan' _publ_section_title ; The Dihydrogenmonothiophosphate and Trihydrogendisulfanediphosphonate Anions. Crystal Structures of KH2SPO3 and [Co(en)2Cl2]H3S2P2O6 ; _journal_name_full 'Acta Chemica Scandinavica' _journal_page_first 461 _journal_page_last 464 _journal_paper_doi 10.3891/acta.chem.scand.48-0461 _journal_volume 48 _journal_year 1994 _chemical_formula_moiety 'H2 O3 P S, K' _chemical_formula_sum 'H2 K O3 P S' _chemical_formula_weight 152.2 _chemical_name_common ; KH2SPO3 ; _space_group_IT_number 8 _space_group_name_Hall 'C -2y' _space_group_name_H-M_alt 'C 1 m 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 8 _symmetry_space_group_name_Hall 'C -2y' _symmetry_space_group_name_H-M 'C 1 m 1' _cell_angle_alpha 90. _cell_angle_beta 109.13(1) _cell_angle_gamma 90. _cell_formula_units_Z 2 _cell_length_a 6.549(1) _cell_length_b 6.317(1) _cell_length_c 5.894(1) _cell_volume 230.37(7) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 1.79 _exptl_crystal_density_diffrn 2.194 _exptl_crystal_F_000 152 _refine_ls_goodness_of_fit_ref 1.22 _refine_ls_number_parameters 37 _refine_ls_number_reflns 476 _refine_ls_R_factor_gt 0.015 _refine_ls_wR_factor_gt 0.019 _cod_data_source_file Acta-Chem-Scand-1994-48-461-1.cif _cod_data_source_block 1 _cod_original_sg_symbol_H-M 'C m' _cod_database_code 1558443 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 x,-y,z 3 1/2+x,1/2+y,z 4 1/2+x,1/2-y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group K K Uiso 0.15250 0.00000 0.39170 1.000 0.0249(1) . . . . S S Uiso 0.60808(11) 0.00000 0.20729(11) 1.000 0.0201(1) . . . . P P Uiso 0.65164(9) 0.00000 0.89235(10) 1.000 0.0122(1) . . . . O1 O Uiso 0.8878(2) 0.00000 0.9045(3) 1.000 0.0163(3) . . . . O2 O Uiso 0.53991(19) 0.19382(19) 0.73107(18) 1.000 0.0208(3) . . . . H H Uiso 0.493(4) 0.275(5) 0.800(4) 1.000 0.043(8) . . . . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 P O2 106.96(7) . . . yes S P O1 114.46(7) 1_556 . . yes O1 P O2 106.96(7) . . 2_555 yes S P O2 112.76(5) 1_556 . . yes O2 P O2 102.00(7) . . 2_555 yes S P O2 112.76(5) 1_556 . 2_555 yes P O2 H 112.5(19) . . . no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag S P 1.9683(9) . 1_554 yes P O1 1.5247(16) . . yes P O2 1.5755(12) . . yes P O2 1.5755(12) . 2_555 yes O2 H 0.78(3) . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O2 H O1 0.78(3) 1.78(3) 2.5388(16) 167(3) 3_455 yes