Survey on the Phase Transitions and Their Effect on the Ion-Exchange and on the Proton-Conduction Properties of a Flexible and Robust Zr Phosphonate Coordination Polymer
Ferdinando Costantino; Anna Donnadio; Mario Casciola; Inorganic Chemistry 51 (2012) 6992–7000; doi:10.1021/ic3009656

data_4329565
_publ_contact_author_address
;
Dipartimento di Chimica,
Perugia University,
Via Elce di Sotto 8, 06123 Perugia, Italy.
;
_publ_contact_author_email       fcost@unipg.it
_publ_contact_author_name        'Ferdinando Costantino'
_publ_section_title
;
 Survey on the Phase Transitions and Their Effect on the Ion-Exchange and
 on the Proton-Conduction Properties of a Flexible and Robust Zr
 Phosphonate Coordination Polymer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6992
_journal_page_last               7000
_journal_paper_doi               10.1021/ic3009656
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         '2(C10 N2 O12 P4 Zr ), 9(O)'
_chemical_formula_sum            'C10 N2 O16.5 P4 Zr'
_chemical_formula_weight         627.22
_chemical_name_systematic        ' ?'
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.349(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   23.038(1)
_cell_length_b                   13.1094(7)
_cell_length_c                   7.6853(4)
_cell_volume                     2296.5(2)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.7
_diffrn_radiation_probe          x-ray
_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.
;
_exptl_crystal_F_000             1224.0
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        99.98441
_pd_meas_2theta_range_min        3.0164
_pd_phase_name
'from C:/dati/ferdinando/zrciclo/zrciclo1.cel'
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        99.98358
_pd_proc_2theta_range_min        3.01558
_pd_proc_info_datetime           2012-05-14T10:15:57
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 16 terms.
 Shifted Chebyshev function of 1st kind
      1:    953.654     2:   -812.613     3:    456.816     4:   -279.045    
      5:    241.604     6:   -195.530     7:    162.932     8:   -117.703    
      9:    70.0502    10:   -28.9846    11:    19.5752    12:   -33.9449    
     13:    55.2826    14:   -47.7342    15:    22.8855    16:   -1.62508    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 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.
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0711
_pd_proc_ls_prof_wR_expected     0.0308
_pd_proc_ls_prof_wR_factor       0.0991
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   3.33
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_restraints     43
_refine_ls_R_Fsqd_factor         0.17745
_refine_ls_shift/su_max          0.20
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.006
_reflns_d_resolution_low         11.398
_reflns_limit_h_max              23
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              -7
_reflns_number_total             2331
_cod_data_source_file            ic3009656_si_001.cif
_cod_data_source_block           global
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C10 N2 O16.5 P4 Zr1 '
_cod_database_code               4329565