Layered Lanthanide Sulfophosphonates and Their Proton Conduction Properties in Membrane Electrode Assemblies
Bazaga-García, Montse; Salcedo, Inés R.; Colodrero, Rosario M. P.; Xanthopoulos, Konstantinos; Villemin, Didier; Stock, Norbert; López-González, Mar; del Río, Carmen; Losilla, Enrique R.; Cabeza, Aurelio; Demadis, Konstantinos D.; Olivera-Pastor, Pascual; Chemistry of Materials  (2019) –; doi:10.1021/acs.chemmater.9b02868

data_4003144
_publ_section_title
;
 Layered Lanthanide Sulfophosphonates and Their Proton Conduction
 Properties in Membrane Electrode Assemblies
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.9b02868
_journal_year                    2019
_chemical_formula_moiety         'C4 N1 O10 P2 Pr1 S1, 1(O)'
_chemical_formula_sum            'C4 N O11 P2 Pr S'
_chemical_formula_weight         472.96
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2bc 2ac'
_space_group_name_H-M_alt        'P c a b'
_audit_creation_date             2019-06-12T17:13
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2019-06-12T17:13  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   12.98444(14)
_cell_length_b                   27.9499(6)
_cell_length_c                   7.15462(8)
_cell_measurement_temperature    298
_cell_volume                     2596.51(7)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'BL04-MSPD beamline of ALBA'
_diffrn_radiation_polarisn_ratio 1.0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4124
_diffrn_source                   synchrotron
_diffrn_source_type              'BL04-MSPD beamline of ALBA'
_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_colour            green
_exptl_crystal_density_diffrn    2.420
_pd_block_id                     2019-06-12T17:13|Pr-PTaur|Pr-PTaur|
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.006
_pd_meas_2theta_range_max        44.54586
_pd_meas_2theta_range_min        0.32586
_pd_phase_name                   PrH2SP
_pd_proc_2theta_range_inc        0.006
_pd_proc_2theta_range_max        44.55161
_pd_proc_2theta_range_min        0.33161
_pd_proc_info_datetime           2019-06-12T17:13:03
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    381.248     2:    490.375     3:    317.606     4:    287.363    
      5:    267.154     6:    200.188     7:    145.959     8:    129.436    
      9:    138.578    10:    118.642    11:    115.566    12:    103.061    
     13:    104.700    14:    103.400    15:    108.849    16:    109.736    
     17:    108.835    18:    103.671    19:    97.6954    20:    95.2015    
     21:    95.4151    22:    94.2896    23:    92.6946    24:    93.6924    
     25:    98.9527    26:    94.3045    27:    93.9707    28:    93.0729    
     29:    90.5575    30:    86.2446    31:    86.8269    32:    86.0633    
     33:    86.3934    34:    85.7232    35:    84.0762    36:    82.1942    
;
_pd_proc_ls_peak_cutoff          0.00010
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   1.04301  h= 0.000  k= 1.000  l= 0.000
 Prefered orientation correction range: Min=   0.88132, Max=   1.06520
;
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  18 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.
 #1(GU)   =  379.975 #2(GV)   =  -60.487 #3(GW)   =    2.830
 #4(GP)   =    0.000 #5(LX)   =    1.362 #6(ptec) =     2.48
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0032 #11(H/L) =   0.0025 #12(eta) =   1.0000
 #13(S400 ) =  2.4E-05 #14(S040 ) =  5.9E-04 #15(S004 ) =  2.6E-02
 #16(S220 ) =  7.9E-04 #17(S202 ) =  1.9E-02 #18(S022 ) =  8.8E-04
 Peak tails are ignored  where the intensity is below 0.0001 times the peak
   Aniso. broadening axis   0.0   1.0   0.0
;
_pd_proc_ls_prof_R_factor        0.0279
_pd_proc_ls_prof_wR_expected     0.0110
_pd_proc_ls_prof_wR_factor       0.0400
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   3.74
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_restraints     40
_refine_ls_R_Fsqd_factor         0.01678
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.544
_reflns_d_resolution_low         13.975
_reflns_limit_h_max              34
_reflns_limit_h_min              0
_reflns_limit_k_max              63
_reflns_limit_k_min              -64
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_total             8440
_cod_data_source_file            cm9b02868_si_005.cif
_cod_data_source_block           PrH2SP_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (55 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (50 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2596.51(8)
_cod_original_formula_sum        'C4 N1 O11 P2 Pr1 S1'
_cod_database_code               4003144