Potassium salts of hypodiphosphoric acid
Szafranowska, Barbara; Ślepokura, Katarzyna; Lis, Tadeusz; Acta Crystallographica Section C 68 (2012) i71–i82; doi:10.1107/S010827011204317X

data_2018712
_publ_section_title
;
 Potassium salts of hypodiphosphoric acid
;
_journal_coeditor_code           FN3115
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i71
_journal_page_last               i82
_journal_paper_doi               10.1107/S010827011204317X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '5K + , H O6 P2 3- , H2 O6 P2 2- , 2H2 O'
_chemical_formula_moiety         '5(K +), H O6 P2 3-, H2 O6 P2 2-, 2(H2 O)'
_chemical_formula_sum            'H7 K5 O14 P4'
_chemical_formula_weight         550.44
_chemical_name_systematic
;
Pentapotassium hydrogen hypodiphosphate dihydrogen hypodiphosphate dihydrate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.20(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.208(3)
_cell_length_b                   6.875(2)
_cell_length_c                   11.769(3)
_cell_measurement_reflns_used    10404
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      38.52
_cell_measurement_theta_min      4.62
_cell_volume                     807.3(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type
'Oxford Xcalibur PX \k-geometry diffractometer with an Onyx CCD camera'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14707
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         38.52
_diffrn_reflns_theta_min         4.62
_exptl_absorpt_coefficient_mu    1.821
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.551
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         4415
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0150P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0466
_reflns_number_gt                3040
_reflns_number_total             4415
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3115.cif
_cod_data_source_block           IV
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2018712
_cod_database_fobs_code          2018712