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_4001698
_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 La3 O40 P4'
_chemical_formula_sum            'C8 H43 La3 O40 P4'
_chemical_formula_weight         1319.66
_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             2012-02-29T20:20
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-02-29T20:20  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                   13.4677(4)
_cell_length_b                   26.8557(5)
_cell_length_c                   11.1160(5)
_cell_measurement_temperature    293
_cell_volume                     4020.5(2)
_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 ka'
_diffrn_radiation_wavelength     1.5406
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              'PANalytical X'PERT PRO'
_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    2.109
_pd_block_id
2012-02-29T20:20|LAHPAA-16H2O_IBA2|LaHPAA|X'PERT
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        99.9904
_pd_meas_2theta_range_min        4.0084
_pd_phase_name                   La3(H0.75O3PCHOHCOO)4(H2O)16
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        99.96514
_pd_proc_2theta_range_min        3.98314
_pd_proc_info_datetime           2012-02-29T20:20:19
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    2265.29     2:    1698.54     3:    1478.47     4:    1383.86    
      5:    1191.01     6:    1148.03     7:    1214.55     8:    1031.55    
      9:    1013.15    10:    1006.86    11:    920.670    12:    1009.17    
     13:    1026.60    14:    885.518    15:    813.190    16:    836.386    
     17:    753.410    18:    872.870    19:    769.631    20:    793.633    
     21:    821.682    22:    722.718    23:    775.155    24:    769.828    
     25:    723.970    26:    751.111    27:    732.091    28:    756.167    
     29:    774.641    30:    779.443    31:    761.918    32:    772.403    
     33:    754.121    34:    690.311    35:    744.256    36:    791.215    
;
_pd_proc_ls_peak_cutoff          0.00300
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.50726  h= 0.000  k= 1.000  l= 0.000
 Prefered orientation correction range: Min=   0.36128, Max=   7.66133
;
_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 0.0030 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0631
_pd_proc_ls_prof_wR_expected     0.0268
_pd_proc_ls_prof_wR_factor       0.0862
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   3.49
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_restraints     62
_refine_ls_R_Fsqd_factor         0.13667
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        1.006
_reflns_d_resolution_low         6.019
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_total             1102
_cod_data_source_file            cm302381k_si_002.cif
_cod_data_source_block           LAHPA-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 (166
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 (60 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4020.49(26)
_cod_original_formula_sum        'C8  H43 La3 O40 P4'
_cod_database_code               4001698