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_4003147
_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 La1 N1 O10 P2 S1, 1(O)'
_chemical_formula_sum            'C4 La N O11 P2 S'
_chemical_formula_weight         470.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_date             2019-06-12T12:03
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2019-06-12T12:03  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 103.0976(16)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.07238(32)
_cell_length_b                   7.51473(17)
_cell_length_c                   14.28074(31)
_cell_measurement_temperature    298
_cell_volume                     1261.86(5)
_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            white
_exptl_crystal_density_diffrn    2.479
_pd_block_id                     2019-06-12T12:03|La-PTaur|La-PTaur|Mythem
_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_meas_number_of_points        7371
_pd_phase_name                   LaH2SP
_pd_proc_2theta_range_inc        0.006
_pd_proc_2theta_range_max        44.54656
_pd_proc_2theta_range_min        0.32656
_pd_proc_info_datetime           2019-06-12T12:03:31
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 30 terms.
 Shifted Chebyshev function of 1st kind
      1:    228.016     2:   -199.469     3:    90.6543     4:   -29.5905    
      5:    1.97857     6:    9.86326     7:   -12.7730     8:    14.6645    
      9:   -16.3778    10:    21.7792    11:   -28.8679    12:    28.8877    
     13:   -22.2098    14:    19.4088    15:   -13.3976    16:    2.70053    
     17:    12.1047    18:   -18.5514    19:    17.1886    20:   -11.2208    
     21:    8.94764    22:   -13.3639    23:    20.0652    24:   -20.5054    
     25:    15.2648    26:   -5.70860    27:   5.911210E-0228:    3.56280    
     29:   -3.14476    30:    3.07511    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.96537  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.94848, Max=   1.11159
;
_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.
 #1(GU)   =    0.000 #2(GV)   =   -9.959 #3(GW)   =    1.048
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =   23.614
 #7(S/L)  =   0.0006 #8(H/L)  =   0.0077
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=    -2.34 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =    0.000 #16(L33) =    0.000
 #17(L12) =    0.000 #18(L13) =    0.000 #19(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0628
_pd_proc_ls_prof_wR_expected     0.0098
_pd_proc_ls_prof_wR_factor       0.0947
_pd_proc_number_of_points        7371
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   10.08
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_restraints     40
_refine_ls_R_Fsqd_factor         0.04569
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.575
_reflns_d_resolution_low         11.758
_reflns_limit_h_max              21
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              -25
_reflns_number_total             6922
_cod_data_source_file            cm9b02868_si_003.cif
_cod_data_source_block           LaH2SP_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 (52 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        1261.85(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C4 La1 N1 O11 P2 S1'
_cod_database_code               4003147