On the role of non-covalent interactions in the assembly of 3D zirconium methyl- and ethyl-N,N-bis phosphonates.
Taddei, Marco; Vivani, Riccardo; Costantino, Ferdinando; Dalton transactions (Cambridge, England : 2003) 42 (2013) 9671–9678; doi:10.1039/c3dt50400j

data_7022955
_publ_section_title
;
 On the role of non-covalent interactions in the assembly of 3D zirconium
 methyl- and ethyl-N,N-bis phosphonates.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9671
_journal_page_last               9678
_journal_paper_doi               10.1039/c3dt50400j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         ZrF2[(O3PCH2)2NHCH3]
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; GSAS Absorption/surface roughness correction: function number 0
No correction is applied.
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_pd_calc_method                  'Rietveld Refinement'
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_pd_proc_info_datetime           2011-12-12T11:01:33
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; GSAS Background function number 1 with 12 terms.
Shifted Chebyshev function of 1st kind
1: 320.059 2: -48.2585 3: 80.1247 4: 7.90565
5: -1.38748 6: 10.9692 7: -9.34426 8: 24.1782
9: -23.0867 10: -1.16022 11: 3.32297 12: -13.1886
;
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; March-Dollase
AXIS 1 Ratio= 0.93840 h= 1.000 k= 2.000 l= 0.000
Prefered orientation correction range: Min= 0.90903, Max= 1.21016
;
_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
;
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;
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 (58
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 (50 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
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