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_7036846
_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(H2O){H2[(O3PCH2)2N(CH2)5COO]}
_chemical_formula_sum            'C8 Gd N O9 P2'
_chemical_formula_weight         473.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2015-07-24 deposited with the CCDC.
2015-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.381(12)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   18.783(4)
_cell_length_b                   7.0572(6)
_cell_length_c                   10.3356(13)
_cell_measurement_temperature    298
_cell_volume                     1370.0(4)
_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
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_calc_method                  'Rietveld Refinement'
_pd_phase_name                   'from C:/dati/Gd_capr/Capr-Eu.cif'
_pd_proc_info_datetime           2015-07-07T11:11:51
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:    1790.36     2:   -312.953     3:    156.778     4:   -20.8645    
      5:   -11.6367     6:    33.3300     7:   -30.7523     8:    19.0316    
      9:   -3.90321    10:    18.0216    11:   -23.0186    12:    23.4952    
;
_pd_proc_ls_peak_cutoff          0.00500
_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 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0298
_pd_proc_ls_prof_wR_expected     0.0226
_pd_proc_ls_prof_wR_factor       0.0415
_refine_ls_goodness_of_fit_all   2.29
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_restraints     60
_refine_ls_R_Fsqd_factor         0.13246
_refine_ls_shift/su_max          0.45
_refine_ls_shift/su_mean         0.09
_cod_data_source_file            c5dt02808f2.cif
_cod_data_source_block           3
_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
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (68
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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 (40
times).

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

 Adding full bibliography for 7036845--7036846.cif.
;
_cod_database_code               7036846
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000