[Hydroxy(4-pyridyl)methyl]phosphonic acid monohydrate
Yi, Xiao-Yi; Li, Yi-Zhi; Zheng, Li-Min; Acta Crystallographica Section E 58 (2002) o820–o821; doi:10.1107/S160053680201173X

data_2201551
_publ_section_title
;
 [Hydroxy(4-pyridyl)methyl]phosphonic acid monohydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o820
_journal_page_last               o821
_journal_paper_doi               10.1107/S160053680201173X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C6 H8 N O4 P, H2 O'
_chemical_formula_moiety         'C6 H8 N O4 P, H2 O'
_chemical_formula_sum            'C6 H10 N O5 P'
_chemical_formula_weight         207.12
_chemical_name_systematic
;
[Hydroxy(4-pyridyl)methyl]phosphonic acid monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 103.910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4860(10)
_cell_length_b                   15.464(3)
_cell_length_c                   8.457(2)
_cell_measurement_reflns_used    1197
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.91
_cell_measurement_theta_min      2.63
_cell_volume                     823.4(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4405
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0566P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                1189
_reflns_number_total             1613
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6146.cif
_cod_data_source_block           I
_cod_original_cell_volume        823.3(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201551
_cod_database_fobs_code          2201551