Hydroxonium 1-ammonioethylidene-1,1-bisphosphonate
Wu, Ying; Yin, Du-Lin; Acta Crystallographica Section E 64 (2008) o1967–; doi:10.1107/S1600536808029565

data_2219681
_publ_section_title
;
 Hydroxonium 1-ammonioethylidene-1,1-bisphosphonate
;
_journal_coeditor_code           PV2098
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1967
_journal_paper_doi               10.1107/S1600536808029565
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'H3 O 1+, C2 H8 N O6 P2 1-'
_chemical_formula_moiety         'H3 O 1+, C2 H8 N O6 P2 1-'
_chemical_formula_sum            'C2 H11 N O7 P2'
_chemical_formula_weight         223.06
_chemical_name_common
;
Hydroxonium 1-aminoethylidene-1,1-diphosphonate
;
_chemical_name_systematic
;
Hydroxonium 1-ammonioethylidene-1,1-bisphosphonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                102.1110(10)
_cell_angle_beta                 100.4990(10)
_cell_angle_gamma                101.3420(10)
_cell_formula_units_Z            2
_cell_length_a                   5.6379(5)
_cell_length_b                   8.9712(8)
_cell_length_c                   9.2302(8)
_cell_measurement_reflns_used    2523
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      2.39
_cell_volume                     435.22(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART 4K CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.009
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2811
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.8759
_exptl_absorpt_correction_T_min  0.8394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.582
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+0.5124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                1871
_reflns_number_total             1946
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2098.cif
_cod_data_source_block           I
_cod_database_code               2219681
_cod_database_fobs_code          2219681