Synthesis and characterization of methylammonium phosphates as crystalline approximants for anhydrous, low melting phosphate glasses
Mangstl, Martin; Wied, Jan Konrad; Weber, Johannes; Pritzel, Christian; Trettin, Reinhard; Schmedt auf der Günne, Jörn; RSC Advances 9 (2019) 1822–1830; doi:10.1039/C8RA07736C

data_7247708
_publ_section_title
;
 Synthesis and characterization of methylammonium phosphates as
 crystalline approximants for anhydrous, low melting phosphate glasses
;
_journal_issue                   4
_journal_name_full               'RSC Advances'
_journal_page_first              1822
_journal_page_last               1830
_journal_paper_doi               10.1039/C8RA07736C
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'O6 P2, 2(C H6 N)'
_chemical_formula_sum            'C2 H12 N2 O6 P2'
_chemical_formula_weight         222.07
_chemical_name_common            'methylammonium catena-polyphosphate'
_chemical_name_systematic        'methylammonium catena-polyphosphate'
_chemical_properties_physical
'air-sensitive, moisture-sensitive, hygroscopic'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'TOPAS ACADEMIC 4.1 + PLATON'
_cell_angle_alpha                91.0660(51)
_cell_angle_beta                 87.8402(62)
_cell_angle_gamma                106.5381(39)
_cell_formula_units_Z            2
_cell_length_a                   13.21653(98)
_cell_length_b                   7.88834(64)
_cell_length_c                   4.65345(23)
_cell_measurement_temperature    294
_cell_measurement_theta_max      64.99
_cell_measurement_theta_min      5.00
_cell_volume                     464.74(6)
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'TOPAS ACADEMIC 4.1'
_computing_structure_refinement  'TOPAS ACADEMIC 4.1'
_computing_structure_solution    'FOX 1.9.8-1295'
_diffrn_ambient_pressure         1000
_diffrn_ambient_temperature      294(2)
_diffrn_measurement_device_type  'STOE Stadi P'
_diffrn_radiation_monochromator  Ge-111
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540596
_diffrn_reflns_number            341
_diffrn_reflns_theta_max         64.99
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'STOE sealed Cu tube'
_exptl_absorpt_coefficient_mu    4.354
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.5870
_exptl_crystal_description       microcrystalline
_exptl_crystal_F_000             232.0
_exptl_crystal_recrystallization_method 'from NMF/CH3CN '
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  grey
_pd_char_particle_morphology     powder
_pd_meas_number_of_points        6000
_pd_proc_ls_prof_R_factor        0.05421
_pd_proc_ls_prof_wR_factor       0.07020
_pd_proc_number_of_points        6000
_refine_ls_goodness_of_fit_all   1.336
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    12
_refine_ls_number_parameters     60
_refine_ls_number_restraints     8
_refine_ls_R_Fsqd_factor         0.01169
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        12.663
_reflns_d_resolution_low         1.430
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              -5
_reflns_limit_l_max              3
_reflns_limit_l_min              -3
_reflns_number_total             341
_cod_data_source_file            CH3NH6PO3.cif
_cod_data_source_block           1
_cod_original_cell_volume        464.736(57)
_cod_database_code               7247708
_pd_proc_ls_prof_r_expected      0.05254