Structure of the high-pressure phase IV of KH2PO4 (KDP).
Cai, Weizhao; Katrusiak, Andrzej; Dalton transactions (Cambridge, England : 2003) 42 (2013) 863–866; doi:10.1039/c2dt32131a

data_7020836
_publ_section_title
;
 Structure of the high-pressure phase IV of KH2PO4 (KDP).
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              863
_journal_page_last               866
_journal_paper_doi               10.1039/c2dt32131a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'H2 O4 P, K'
_chemical_formula_sum            'H2 K O4 P'
_chemical_formula_weight         136.09
_chemical_name_common            PotassiumDihydrogenPhosphate
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.53(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.148(5)
_cell_length_b                   4.484(11)
_cell_length_c                   13.909(11)
_cell_measurement_pressure       1110000
_cell_measurement_reflns_used    1063
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.55
_cell_measurement_theta_min      4.48
_cell_volume                     383.3(10)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.176
_diffrn_measured_fraction_theta_max 0.176
_diffrn_measurement_device_type  'Kuma KM4CCD \k geometry'
_diffrn_measurement_method
;HP omega scans - for more details see:
A. Budzianowski, A. Katrusiak in High-Pressure Crystallography
(Eds.: A. Katrusiak, P. F. McMillan),
Dordrecht: Kluwer Acad. Publ., 2004 pp.157-168
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2501
_diffrn_reflns_av_sigmaI/netI    0.1382
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1063
_diffrn_reflns_theta_full        28.55
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         4.48
_exptl_absorpt_coefficient_mu    1.661
_exptl_absorpt_correction_T_max  0.6577
_exptl_absorpt_correction_T_min  0.3528
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
Katrusiak, A. (2003). REDSHABS - Program for correcting
reflections intensities for DAC absorption, gasket shadowing
and sample crystal absorption. Adam Mickiewicz University, Pozna\'n.
Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triangle
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.388
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         172
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.261
_refine_ls_R_factor_all          0.1589
_refine_ls_R_factor_gt           0.1368
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0717P)^2^+4.4679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2738
_refine_ls_wR_factor_ref         0.2888
_reflns_number_gt                147
_reflns_number_total             172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32131a.txt
_cod_data_source_block           KDP_1.11GPa_CSD-424767
_cod_original_cell_volume        383.3(11)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7020836