Guest Molecule-Responsive Functional Calcium Phosphonate Frameworks for Tuned Proton Conductivity.
Bazaga-García, Montse; Colodrero, Rosario M. P.; Papadaki, Maria; Garczarek, Piotr; Zoń, Jerzy; Olivera-Pastor, Pascual; Losilla, Enrique R.; León-Reina, Laura; Aranda, Miguel A. G.; Choquesillo-Lazarte, Duane; Demadis, Konstantinos D.; Cabeza, Aurelio; Journal of the American Chemical Society 136 (2014) 5731–; doi:10.1021/ja500356z

data_4121588
_publ_section_title
;
 Guest Molecule-Responsive Functional Calcium Phosphonate Frameworks for
 Tuned Proton Conductivity.
;
_journal_issue                   15
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5731
_journal_paper_doi               10.1021/ja500356z
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C24 Ca2 O23 P3'
_chemical_formula_weight         829.32
_chemical_name_systematic        ' ?'
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2ya'
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_audit_creation_date             2013-10-16T10:52
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_audit_update_record
' 2013-10-16T10:52  Initial CIF as created by GSAS2CIF'
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_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      25
_diffrn_measurement_device_type  MAD26
_diffrn_radiation_polarisn_ratio 1.0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
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_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_density_diffrn    1.528
_pd_block_id                     2013-10-16T10:52|CADCPAA|CadCPAA|X'PERT_PRO
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_pd_meas_2theta_range_min        0.00528
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_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 28 terms.
 Linear interpolation
      1:    1.00000     2:    0.00000     3:    0.00000     4:    0.00000    
      5:    0.00000     6:    1320.39     7:    1062.13     8:    862.401    
      9:    709.397    10:    608.181    11:    615.074    12:    498.396    
     13:    354.276    14:    343.446    15:    260.587    16:    234.351    
     17:    206.668    18:    202.609    19:    174.436    20:    169.992    
     21:    165.562    22:    163.248    23:    160.436    24:    174.408    
     25:    157.471    26:    155.620    27:    143.553    28:    140.754    
;
_pd_proc_ls_peak_cutoff          0.00200
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  21 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 0.0020 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0464
_pd_proc_ls_prof_wR_expected     0.0101
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_pd_spec_mounting                ' ?'
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_restraints     297
_refine_ls_R_Fsqd_factor         0.13470
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.04
_reflns_d_resolution_high        1.031
_reflns_d_resolution_low         11.528
_reflns_limit_h_max              22
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              -21
_reflns_number_total             3455
_cod_data_source_file            ja500356z_si_002.cif
_cod_data_source_block           CAPiPhtA-II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (292
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (336
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4121587--4121588.cif.
;
_cod_original_cell_volume        3604.07(21)
_cod_database_code               4121588