Multifunctional Luminescent and Proton-Conducting Lanthanide Carboxyphosphonate Open-Framework Hybrids Exhibiting Crystalline-to-Amorphous-to-Crystalline Transformations
Colodrero, Rosario M. P.; Papathanasiou, Konstantinos E.; Stavgianoudaki, Nikoleta; Olivera-Pastor, Pascual; Losilla, Enrique R.; Aranda, Miguel A. G.; León-Reina, Laura; Sanz, Jesús; Sobrados, Isabel; Choquesillo-Lazarte, Duane; García-Ruiz, Juan M.; Atienzar, Pedro; Rey, Fernando; Demadis, Konstantinos D.; Cabeza, Aurelio; Chemistry of Materials 24 (2012) 3780–; doi:10.1021/cm302381k

data_4001700
_publ_section_title
;
 Multifunctional Luminescent and Proton-Conducting Lanthanide
 Carboxyphosphonate Open-Framework Hybrids Exhibiting
 Crystalline-to-Amorphous-to-Crystalline Transformations
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3780
_journal_paper_doi               10.1021/cm302381k
_journal_volume                  24
_journal_year                    2012
_chemical_formula_moiety         'C8 H43 Ce3 O40 P4'
_chemical_formula_sum            'C8 H43 Ce3 O40 P4'
_chemical_formula_weight         1323.30
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      45
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_audit_creation_date             2012-02-29T14:11
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-02-29T14:11  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            4
_cell_length_a                   13.4033(5)
_cell_length_b                   26.6912(10)
_cell_length_c                   11.0963(5)
_cell_measurement_temperature    293
_cell_volume                     3969.7(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'PANalytical X'PERT PRO'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              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_colour            Colorless
_exptl_crystal_density_diffrn    2.142
_pd_block_id                     2012-02-29T14:11|CEHPAA_CAB_16H2O|CeHPAA|
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        109.9864
_pd_meas_2theta_range_min        4.0084
_pd_phase_name                   Ce3(H0.75O3PCHOHCOO)4(H2O)16
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        109.94592
_pd_proc_2theta_range_min        3.96792
_pd_proc_info_datetime           2012-02-29T14:11:15
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 26 terms.
 Linear interpolation
      1:    2397.11     2:    1937.88     3:    1705.16     4:    1973.32    
      5:    1698.83     6:    1395.92     7:    1227.10     8:    1079.74    
      9:    985.229    10:    922.016    11:    975.179    12:    888.590    
     13:    869.242    14:    797.722    15:    808.307    16:    784.703    
     17:    793.816    18:    793.242    19:    801.915    20:    763.496    
     21:    758.392    22:    751.027    23:    757.780    24:    715.980    
     25:    729.332    26:    688.851    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.94536  h= 0.000  k= 1.000  l= 0.000
 Prefered orientation correction range: Min=   0.91917, Max=   1.18361
;
_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.
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0342
_pd_proc_ls_prof_wR_expected     0.0265
_pd_proc_ls_prof_wR_factor       0.0444
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.78
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_restraints     55
_refine_ls_R_Fsqd_factor         0.06693
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.090
_reflns_d_resolution_low         7.413
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_total             868
_cod_data_source_file            cm302381k_si_002.cif
_cod_data_source_block           CEHPA-I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (168
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (66 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3969.69(34)
_cod_database_code               4001700