[2-(3-Fluoropyridinium-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonate
Michael P. Hudock; Rong Cao; Yonghui Zhang; Wilson, Scott R.; Eric Oldfield; Acta Crystallographica Section E 62 (2006) o1003–o1005; doi:10.1107/S1600536806004387

data_2208375
_publ_section_title
;
 [2-(3-Fluoropyridinium-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonate
;
_journal_coeditor_code           LH6584
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1003
_journal_page_last               o1005
_journal_paper_doi               10.1107/S1600536806004387
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C7 H10 F N O7 P2'
_chemical_formula_moiety         'C7 H10 F N O7 P2'
_chemical_formula_sum            'C7 H10 F N O7 P2'
_chemical_formula_weight         301.10
_chemical_name_common
;
1-Hydroxy-2-[3-fluoropyridinium-1-yl]ethylidene-1,1-bisphosphonate
;
_chemical_name_systematic
;
[2-(3-Fluoropyridinium-1-yl)--1-hydroxy-1-phosphonoethyl]phosphonate
;
_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                 93.667(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1892(10)
_cell_length_b                   19.1693(4)
_cell_length_c                   9.3312(10)
_cell_measurement_reflns_used    4398
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      29.89
_cell_measurement_theta_min      3.05
_cell_volume                     1104.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'XCIF (Bruker, 2001)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker Kappa-APEXII CCD'
_diffrn_measurement_method       'profile data from \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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15680
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  785
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.9805
_exptl_absorpt_correction_T_min  0.9674
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SHELXTL/XPREP; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3201
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+0.6018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                2665
_reflns_number_total             3201
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6584.cif
_cod_data_source_block           I
_cod_original_cell_volume        1104.8(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208375
_cod_database_fobs_code          2208375