Ethyl [(2-hydroxyphenyl)(pyridinium-2-ylamino)methyl]phosphonate methanol solvate
Li, Ming-Xia; Zhu, Miao-Li; Lu, Li-Ping; Acta Crystallographica Section E 64 (2008) o1178–o1179; doi:10.1107/S1600536808015675

data_2218633
_publ_section_title
;
 Ethyl [(2-hydroxyphenyl)(pyridinium-2-ylamino)methyl]phosphonate
 methanol solvate
;
_journal_coeditor_code           CF2201
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1178
_journal_page_last               o1179
_journal_paper_doi               10.1107/S1600536808015675
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C14 H17 N2 O4 P , C H4 O'
_chemical_formula_moiety         'C14 H17 N2 O4 P , C H4 O'
_chemical_formula_sum            'C15 H21 N2 O5 P'
_chemical_formula_weight         340.31
_chemical_name_systematic
;
Ethyl [(2-hydroxyphenyl)(pyridinium-2-ylamino)methyl]phosphonate
methanol solvate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.308(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.821(3)
_cell_length_b                   9.536(2)
_cell_length_c                   16.567(3)
_cell_measurement_reflns_used    1906
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.8
_cell_measurement_theta_min      2.48
_cell_volume                     1711.9(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material
'PLATON (Spek, 2003) and publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       \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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6784
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2991
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0669
_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^)+(0.052P)^2^+1.1778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                2419
_reflns_number_total             2991
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2201.cif
_cod_data_source_block           I
_cod_original_cell_volume        1711.9(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218633
_cod_database_fobs_code          2218633