Two modifications of a KH~2~PO~4~·HF adduct
Krupková, Radmila; Fábry, Jan; Vaněk, Přemysl; Císařová, Ivana; Acta Crystallographica Section C 59 (2003) i79–i82; doi:10.1107/S0108270103012654

data_2013393
_publ_section_title
;
 Two modifications of a KH~2~PO~4~&#x00B7;HF adduct
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i79
_journal_page_last               i82
_journal_paper_doi               10.1107/S0108270103012654
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'K H2 P O4, HF'
_chemical_formula_moiety         'K H2 P O4, HF'
_chemical_formula_sum            'F H3 K O4 P'
_chemical_formula_weight         156.09
_chemical_name_common            'KH~2~PO~4~.HF adduct (I)'
_chemical_name_systematic
;
 potassium dihydrogenphosphate - hydrofluoric acid adduct (I)
;
_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   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.7400(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.16240(10)
_cell_length_b                   12.0744(2)
_cell_length_c                   7.04480(10)
_cell_measurement_reflns_used    1412
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      1.02
_cell_volume                     472.172(13)
_computing_cell_refinement
'HKL Denzo Scalepack (Otwinowski & Minor, 1997) '
_computing_data_collection       'COLLECT (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Cascarano et al., 1996)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8085
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_T_max  0.73333
_exptl_absorpt_correction_T_min  0.66234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'PLATON (Spek, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.514
_refine_ls_extinction_coef       0.165(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0201
_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^)+(0.0277P)^2^+0.1281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0593
_reflns_number_gt                1322
_reflns_number_total             1373
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc1019.cif
_cod_data_source_block           KDPHF150I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013393
_cod_database_fobs_code          2013393