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_4003145
_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 S1 Tb1, 1(O)'
_chemical_formula_sum            'C4 N O11 P2 S Tb'
_chemical_formula_weight         490.98
_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             2019-06-12T17:26
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2019-06-12T17:26  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                   12.7521(6)
_cell_length_b                   27.9893(14)
_cell_length_c                   7.01895(31)
_cell_measurement_temperature    298
_cell_volume                     2505.2(2)
_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            white
_exptl_crystal_density_diffrn    2.603
_pd_block_id                     2019-06-12T17:26|Tb-PTaur|Tb-PTaur|
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        45.01
_pd_meas_2theta_range_min        2.8
_pd_meas_number_of_points        4222
_pd_phase_name                   TbH2SP
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        44.99408
_pd_proc_2theta_range_min        2.78408
_pd_proc_info_datetime           2019-06-12T17:26:42
_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:    576.293     2:   -863.305     3:    528.447     4:   -281.856    
      5:    116.136     6:   -35.8383     7:    20.6050     8:   -22.8727    
      9:    24.3070    10:   -18.7276    11:    6.58986    12:   1.511630E-02
     13:   -5.33796    14:    5.58990    15:   -2.60917    16:    4.92052    
     17:   -2.51919    18:    5.74457    19:   -1.16634    20:    4.29104    
     21:   -5.48891    22:    7.27470    23:   -7.89450    24:    7.86434    
     25:   -6.09540    26:    2.04180    27:  -0.553642    28:   -1.60743    
     29:   0.913385    30:    2.38157    31:   -3.63916    32:    6.13236    
     33:   -4.77125    34:    3.88114    35:   -2.53138    36:    2.10134    
;
_pd_proc_ls_peak_cutoff          0.00200
_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)   =    4.227
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =   35.393
 #7(S/L)  =   0.0218 #8(H/L)  =   0.0081
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #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 0.0020 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0477
_pd_proc_ls_prof_wR_expected     0.0400
_pd_proc_ls_prof_wR_factor       0.0655
_pd_proc_number_of_points        4222
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.67
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_restraints     40
_refine_ls_R_Fsqd_factor         0.04480
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.927
_reflns_d_resolution_low         6.997
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              31
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              0
_reflns_number_total             1649
_cod_data_source_file            cm9b02868_si_007.cif
_cod_data_source_block           TbH2SP_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 (53 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        2505.22(25)
_cod_original_formula_sum        'C4 N1 O11 P2 S1 Tb1'
_cod_database_code               4003145