High Proton Conductivity in a Flexible, Cross-Linked, Ultramicroporous Magnesium Tetraphosphonate Hybrid Framework
Rosario M. P. Colodrero; Pascual Olivera-Pastor; Enrique Ramírez-Losilla; Daniel Hernández-Alonso; Miguel A. G. Aranda; Laura Leon-Reina; Jordi Rius; Konstantinos D. Demadis; Bernard Moreau; Didier Villemin; Miguel Palomino; Fernando Rey; Aurelio Cabeza; Inorganic Chemistry 51 (2012) 7689–7698; doi:10.1021/ic3007316

data_4329707
_publ_contact_author_address
;Departamento de Quimica Inorganica, Cristalografia y Mineralogia
Universidad de Malaga, Campus Teatinos S/N. 
29071 Malaga
Spain
;
_publ_contact_author_email       aurelio@uma.es
_publ_contact_author_fax         +34952131870
_publ_contact_author_name        'Aurelio Cabeza Diaz'
_publ_contact_author_phone       +34952131877
_publ_section_title
;
 High Proton Conductivity in a Flexible, Cross-Linked, Ultramicroporous
 Magnesium Tetraphosphonate Hybrid Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7689
_journal_page_last               7698
_journal_paper_doi               10.1021/ic3007316
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C12 Mg N2 O14 P4'
_chemical_formula_weight         614.71
_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'
_audit_author_name               MgH6ODTMP(H2O)2DMF0.5
_audit_creation_date             2012-01-26T22:53
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-01-26T22:53  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 95.4410(19)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   29.5527(9)
_cell_length_b                   8.61754(17)
_cell_length_c                   9.70319(20)
_cell_measurement_temperature    293
_cell_volume                     2459.99(10)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.2998
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2012-01-26T22:53|MGODTMP_2H2O|MgODTMP|ID31
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.002
_pd_meas_2theta_range_max        32.987999
_pd_meas_2theta_range_min        0.002
_pd_phase_name                   MgH6ODTMP(H2O)2DMF0.5
_pd_proc_2theta_range_inc        0.002
_pd_proc_2theta_range_max        32.987488
_pd_proc_2theta_range_min        0.001488
_pd_proc_info_datetime           2012-01-26T22:53:23
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    1478.79     2:    1630.55     3:    1403.34     4:    1715.64    
      5:    1915.19     6:    2012.39     7:    2099.51     8:    2199.59    
      9:    2109.30    10:    1961.92    11:    1567.85    12:    1501.94    
     13:    1384.00    14:    1320.68    15:    1185.43    16:    1129.64    
     17:    985.700    18:    1024.96    19:    1093.59    20:    919.859    
     21:    934.289    22:    941.769    23:    862.029    24:    977.609    
     25:    958.225    26:    953.916    27:    927.862    28:    908.579    
     29:    932.822    30:    911.972    31:    917.120    32:    920.146    
     33:    814.249    34:    861.871    35:    813.338    36:    759.449    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   1.05598  h= 1.000  k= 0.000  l= 0.000
 Prefered orientation correction range: Min=   0.84930, Max=   1.08510
;
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  21 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0495
_pd_proc_ls_prof_wR_expected     0.0244
_pd_proc_ls_prof_wR_factor       0.0672
_refine_ls_goodness_of_fit_all   2.92
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_restraints     35
_refine_ls_R_Fsqd_factor         0.15044
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        1.077
_reflns_d_resolution_low         8.270
_reflns_limit_h_max              27
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              -8
_reflns_number_total             1027
_cod_data_source_file            ic3007316_si_002.cif
_cod_data_source_block           MgH6ODTMP(H2O)2DMF0.5_publ
_cod_original_cell_volume        2459.99(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4329707