A structural and (1)H NMR relaxometric study on novel layered carboxyalkylaminophosphonate nanocrystals with Gd(iii) ions located in the framework.
Scafuri, Antonio; Vivani, Riccardo; Carniato, Fabio; Tei, Lorenzo; Botta, Mauro; Taddei, Marco; Costantino, Ferdinando; Dalton transactions (Cambridge, England : 2003) 44 (2015) 19072–19075; doi:10.1039/c5dt02808f

data_7036845
_publ_section_title
;
 A structural and (1)H NMR relaxometric study on novel layered
 carboxyalkylaminophosphonate nanocrystals with Gd(iii) ions located in
 the framework.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19072
_journal_page_last               19075
_journal_paper_doi               10.1039/c5dt02808f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         Gd[H3(O3PCH2NCH2COO)2]
_chemical_formula_sum            'C6 Gd N2 O10 P2'
_chemical_formula_weight         479.27
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_symmetry_space_group_name_Hall  '-P 1'
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_audit_update_record
;
2015-07-24 deposited with the CCDC.
2015-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                97.146(4)
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_cell_angle_gamma                103.956(4)
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_cell_length_c                   14.2700(10)
_cell_measurement_temperature    298
_cell_volume                     668.61(7)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_radiation_polarisn_ratio 0.7
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_calc_method                  'Rietveld Refinement'
_pd_phase_name                   1
_pd_proc_info_datetime           2015-02-12T14:48:01
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 16 terms.
 Shifted Chebyshev function of 1st kind
      1:    1831.50     2:   -520.051     3:    302.379     4:   -142.257    
      5:    78.4343     6:   -36.0582     7:    23.2190     8:   -24.7805    
      9:    23.2774    10:   -17.4584    11:    18.5495    12:   -17.9759    
     13:    21.0876    14:   -3.83640    15:   -5.82172    16:    15.2225    
;
_pd_proc_ls_peak_cutoff          0.00100
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;   March-Dollase
 AXIS  1 Ratio=   1.07708  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.80032, Max=   1.11781
;
_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.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0200
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_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
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'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (45
times).

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036845--7036846.cif.
;
_cod_original_cell_volume        668.61(6)
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_gsas_exptl_extinct_corr_t_min   1.00000
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