Design and synthesis of plasticizing fillers based on zirconium phosphonates for glycerol-free composite starch films
Donnadio, Anna; Pica, Monica; Taddei, Marco; Vivani, Riccardo; Journal of Materials Chemistry 22 (2012) 5098–; doi:10.1039/c2jm15201k

data_7238535
_publ_section_title
;
 Design and synthesis of plasticizing fillers based on zirconium
 phosphonates for glycerol-free composite starch films
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              5098
_journal_paper_doi               10.1039/c2jm15201k
_journal_volume                  22
_journal_year                    2012
_chemical_formula_moiety         ZrF(O3PCH2)2NH(CH2)5OH
_chemical_formula_sum            'C7 F N O7 P2 Zr'
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_space_group_name_Hall           '-P 2ybc'
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_cell_length_c                   10.882(1)
_cell_measurement_temperature    298
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_computing_structure_refinement  GSAS
_computing_structure_solution    FOX
_diffrn_ambient_temperature      298
_diffrn_radiation_polarisn_ratio 0.8
_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                   ZC5
_pd_proc_ls_background_function
; GSAS Background function number 1 with 24 terms.
Shifted Chebyshev function of 1st kind
1: 4873.85 2: -4353.51 3: 2300.99 4: -1346.50
5: 1224.09 6: -1125.96 7: 980.412 8: -809.942
9: 479.669 10: -268.966 11: 203.302 12: -310.208
13: 388.736 14: -392.119 15: 336.551 16: -316.739
17: 381.994 18: -455.981 19: 428.577 20: -354.215
21: 250.166 22: -284.312 23: 211.673 24: -121.472
;
_pd_proc_ls_pref_orient_corr
; March-Dollase
AXIS 1 Ratio= 0.90329 h= 1.000 k= 0.000 l= 0.000
Prefered orientation correction range: Min= 0.85848, Max= 1.35688
;
_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        0.0548
_pd_proc_ls_prof_wR_expected     0.0126
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_refine_ls_matrix_type           full
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_refine_ls_shift/su_max          0.03
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_cod_data_source_file            c2jm15201k.txt
_cod_data_source_block           compound_ZC5
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
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data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (118 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1397.5(2)
_cod_database_code               7238535
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000