Hydronium (3-oxo-1-phosphono-1,3-dihydroisobenzofuran-1-yl)phosphonate
Barbey, Carole; Retailleau, Pascal; Guénin, Erwann; Dupont, Nathalie; Acta Crystallographica Section E 65 (2009) o288–o289; doi:10.1107/S1600536809000907

data_2220759
_publ_section_title
;
 Hydronium (3-oxo-1-phosphono-1,3-dihydroisobenzofuran-1-yl)phosphonate
;
_journal_coeditor_code           DN2420
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o288
_journal_page_last               o289
_journal_paper_doi               10.1107/S1600536809000907
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'H3 O +, C8 H7 O8 P2 -'
_chemical_formula_moiety         'H3 O +, C8 H7 O8 P2 -'
_chemical_formula_sum            'C8 H10 O9 P2'
_chemical_formula_weight         312.10
_chemical_name_systematic
;
Hydronium
(3-oxo-1-phosphono-1,3-dihydroisobenzofuran-1-yl)phosphonate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 124.103(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.2271(9)
_cell_length_b                   7.2913(3)
_cell_length_c                   15.2621(6)
_cell_measurement_reflns_used    2338
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      0.41
_cell_volume                     2416.66(17)
_computing_cell_refinement       'HKL (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'HKL (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and CrystalBuilder (Welter, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14205
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepipedic
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2139
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0625P)^2^+4.0148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                1627
_reflns_number_total             2139
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2420.cif
_cod_data_source_block           I
_cod_original_cell_volume        2416.66(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2220759
_cod_database_fobs_code          2220759