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_4001701
_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 H28 Gd3 O32 P4, 4(H2 O)'
_chemical_formula_sum            'C8 H36 Gd3 O36 P4'
_chemical_formula_weight         1304.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2c'
_symmetry_space_group_name_H-M   'P c a n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0433(2)
_cell_length_b                   25.7014(3)
_cell_length_c                   11.07570(10)
_cell_measurement_reflns_used    10904
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1651
_cell_measurement_theta_min      2.8809
_cell_volume                     3712.92(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2413
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16585
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    5.583
_exptl_absorpt_correction_T_max  0.9463
_exptl_absorpt_correction_T_min  0.8075
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
The unit cell contains 16 water molecules which 
have been treated as a diffuse contribution 
to the overall scattering without specific 
atom positions by SQUEEZE/PLATON
;
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0248P)^2^+21.0704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                3059
_reflns_number_total             3274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm302381k_si_002.cif
_cod_data_source_block           GdHPA-II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Pcan
_cod_database_code               4001701