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_4003142
_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 Nd1 O10 P2 S1, 1(O)'
_chemical_formula_sum            'C4 N Nd O11 P2 S'
_chemical_formula_weight         476.29
_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             2019-06-12T16:26
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2019-06-12T16:26  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                   12.93108(33)
_cell_length_b                   27.9525(10)
_cell_length_c                   7.11941(16)
_cell_measurement_temperature    298
_cell_volume                     2573.35(13)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'D8 ADVANCE (Bruker AXS) diffractometer'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.7093
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'D8 ADVANCE (Bruker AXS) diffractometer'
_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            'pale purple'
_exptl_crystal_density_diffrn    2.459
_pd_block_id                     2019-06-12T16:26|Nd-PTaur|Nd-PTaur|
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        45.0
_pd_meas_2theta_range_min        2.8
_pd_meas_number_of_points        4221
_pd_phase_name                   Nd-PTaur
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        44.99113
_pd_proc_2theta_range_min        2.79113
_pd_proc_info_datetime           2019-06-12T16:26:05
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    617.069     2:   -823.941     3:    493.447     4:   -258.925    
      5:    103.673     6:   -28.9976     7:    15.8798     8:   -17.7303    
      9:    23.8137    10:   -26.0494    11:    13.2799    12:   0.905833    
     13:   -7.44572    14:    7.40784    15:   -6.01381    16:    3.54607    
     17:   -1.52740    18:    2.04770    19:   -2.19555    20:    3.66344    
     21:   -5.40759    22:    5.85456    23:   -5.91699    24:    5.43992    
     25:   -5.46545    26:    4.34352    27:   -5.16760    28:    2.84923    
     29:   -3.14007    30:    2.41567    31:   -2.25566    32:    2.21142    
     33:   -2.36745    34:    1.78989    35:   -1.61858    36:    1.53120    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   1.04864  h= 0.000  k= 1.000  l= 0.000
 Prefered orientation correction range: Min=   0.86722, Max=   1.07383
;
_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)   =    0.000 #3(GW)   =    2.333
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =   25.735
 #7(S/L)  =   0.0155 #8(H/L)  =   0.0114
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=    -0.50 #12(ptec)=     5.18 #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 0.0050 times the peak
   Aniso. broadening axis   0.0   1.0   0.0
;
_pd_proc_ls_prof_R_factor        0.0326
_pd_proc_ls_prof_wR_expected     0.0371
_pd_proc_ls_prof_wR_factor       0.0428
_pd_proc_number_of_points        4221
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.20
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_restraints     40
_refine_ls_R_Fsqd_factor         0.03607
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.928
_reflns_d_resolution_low         6.988
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              30
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              0
_reflns_number_total             1682
_cod_data_source_file            cm9b02868_si_004.cif
_cod_data_source_block           NdH2SP_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 (47 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        2573.35(15)
_cod_original_formula_sum        'C4 N1 Nd1 O11 P2 S1'
_cod_database_code               4003142