Amino-Functionalized Layered Crystalline Zirconium Phosphonates: Synthesis, Crystal Structure, and Spectroscopic Characterization.
Taddei, Marco; Sassi, Paola; Costantino, Ferdinando; Vivani, Riccardo; Inorganic chemistry 55 (2016) 6278–6285; doi:10.1021/acs.inorgchem.6b00943

data_4348074
_publ_section_title
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 Amino-Functionalized Layered Crystalline Zirconium Phosphonates:
 Synthesis, Crystal Structure, and Spectroscopic Characterization.
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_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6278
_journal_page_last               6285
_journal_paper_doi               10.1021/acs.inorgchem.6b00943
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         Zr[F3(O3PCN)]
_chemical_formula_sum            'C F3 N O3 P Zr'
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_space_group_name_Hall           '-P 1'
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from EXP file using GSAS2CIF'
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_cell_length_b                   5.79443(9)
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_cell_measurement_temperature    298
_cell_measurement_theta_max      100
_cell_measurement_theta_min      10
_cell_volume                     317.946(16)
_computing_structure_refinement  GSAS
_computing_structure_solution    FOX
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'PANAlytical XPert Pro'
_diffrn_radiation_polarisn_ratio 0.47
_diffrn_radiation_probe          x-ray
_pd_calc_method                  'Rietveld Refinement'
_pd_phase_name                   ZAMPAF
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 14 terms.
 Shifted Chebyshev function of 1st kind
      1:    2926.99     2:   -1176.76     3:    527.699     4:   -112.659    
      5:    129.560     6:   -4.78214     7:   -7.78986     8:    46.5240    
      9:    19.3061    10:    2.93645    11:    2.22012    12:    7.34504    
     13:    2.78735    14:    13.6433    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.80088  h= 0.000  k= 1.000  l= 0.000
 Prefered orientation correction range: Min=   0.71672, Max=   1.94669
;
_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.
 #1(GU)   =    2.000 #2(GV)   =   -2.000 #3(GW)   =    0.965
 #4(GP)   =    0.100 #5(LX)   =    0.000 #6(LY)   =   36.683
 #7(S/L)  =   0.0314 #8(H/L)  =   0.0248
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =    0.000 #16(L33) =    0.000
 #17(L12) =    0.000 #18(L13) =    0.000 #19(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
;
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_cod_data_source_block           compound_ZAMPAF
_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/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (30 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/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (34 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_cell_volume        317.946(11)
_cod_database_code               4348074