Structure of Melaminium Dihydrogenpyrophosphate and Its Formation from Melaminium Dihydrogenphosphate Studied with Powder Diffraction Data, Solid-State NMR, and Theoretical Calculations
Brodski, Vladimir; Peschar, René; Schenk, Henk; Brinkmann, Andreas; van Eck, Ernst R. H.; Kentgens, Arno P. M.; Coussens, Betty; Braam, Ad; The Journal of Physical Chemistry B 108 (2004) 15069–; doi:10.1021/jp047625u

data_1506832
_publ_section_title
;
 Structure of Melaminium Dihydrogenpyrophosphate and Its Formation from
 Melaminium Dihydrogenphosphate Studied with Powder Diffraction Data,
 Solid-State NMR, and Theoretical Calculations
;
_journal_issue                   39
_journal_name_full               'The Journal of Physical Chemistry B'
_journal_page_first              15069
_journal_paper_doi               10.1021/jp047625u
_journal_volume                  108
_journal_year                    2004
_chemical_formula_moiety         '2(C3 H7 N6 1+), H2 P2 O7 2-'
_chemical_formula_sum            'C6 H16 N12 O7 P2'
_chemical_formula_weight         430.25
_chemical_name_common            'melaminium pyrophosphate'
_chemical_name_systematic
' bis(2,4,6-triamino-1,3,5-triazinium) pyrophosphate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.9691(6)
_cell_angle_beta                 101.4734(8)
_cell_angle_gamma                83.8050(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8932(1)
_cell_length_b                   11.2079(1)
_cell_length_c                   6.8424(1)
_cell_measurement_temperature    301
_cell_volume                     789.501(16)
_computing_data_reduction        MRIA
_computing_structure_refinement  MRIA
_computing_structure_solution    ORGANA
_diffrn_ambient_temperature      301
_diffrn_measurement_device_type  'ESRF BM01B'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79942
_diffrn_source                   synchrotron
_exptl_crystal_density_diffrn    1.80
_pd_block_diffractogram_id       melphos
_pd_char_colour                  white
_pd_instr_location               ' BM01B beamline at ESRF, Grenoble, France'
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        48.485
_pd_meas_2theta_range_min        1.0300
_pd_meas_number_of_points        8045
_pd_meas_scan_method             cont
_pd_prep_temperature             513
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        48.485
_pd_proc_2theta_range_min        1.0300
_pd_proc_ls_background_function
;
three polynomials expression each with six parameters, the first
in the range 1.03-15.45\%, the second 15.45-22.915\%, the third 22.915-48.485\%
;
_pd_proc_ls_pref_orient_corr     ' Jarvinen-Ahtee with 14 texture parameters'
_pd_proc_ls_profile_function     'split-type pseudo-Voigt'
_pd_proc_ls_prof_R_factor        3.71
_pd_proc_ls_prof_wR_factor       4.97
_pd_proc_wavelength              0.79942
_pd_spec_mounting                ' capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_thick              '1.5 mm'
_refine_ls_goodness_of_fit_all   6.71
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     83
_cod_data_source_file            jp047625usi20040723_075855.cif
_cod_data_source_block           melphos
_cod_original_cell_volume        789.51(2)
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               1506832