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_7238533
_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)3OH
_chemical_formula_sum            'C5 F N O7 P2 Zr'
_chemical_formula_weight         358.22
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 97.544(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.3979(3)
_cell_length_b                   8.9255(4)
_cell_length_c                   10.8594(5)
_cell_measurement_temperature    298
_cell_volume                     1191.27(8)
_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                   ZC3
_pd_proc_ls_background_function
; GSAS Background function number 1 with 18 terms.
Shifted Chebyshev function of 1st kind
1: 3078.01 2: -2095.17 3: 1328.31 4: -505.079
5: 307.189 6: -282.370 7: 252.687 8: -238.062
9: 201.821 10: -161.016 11: 109.570 12: -20.5889
13: -47.4678 14: 37.8592 15: -40.4037 16: 6.57947
17: 5.08856 18: -4.06374
;
_pd_proc_ls_pref_orient_corr
; March-Dollase
AXIS 1 Ratio= 0.87955 h= 1.000 k= 0.000 l= 0.000
Prefered orientation correction range: Min= 0.82490, Max= 1.46960
;
_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 1.0 0.0 0.0
;
_pd_proc_ls_prof_R_factor        0.0492
_pd_proc_ls_prof_wR_expected     0.0156
_pd_proc_ls_prof_wR_factor       0.0705
_refine_ls_goodness_of_fit_all   4.93
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_restraints     55
_refine_ls_R_Fsqd_factor         0.08795
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            c2jm15201k.txt
_cod_data_source_block           compound_ZC3
_cod_depositor_comments
;
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
2011-04-26 (40 times).

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 (51 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7238533
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000