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_4348075
_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         Zr2[(C2O4)3(O3PCN)2](O)2
_chemical_formula_sum            'C4 N O10 P Zr'
_chemical_formula_weight         344.24
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
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_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   24.4650(5)
_cell_length_b                   7.82670(17)
_cell_length_c                   12.30605(23)
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_cell_measurement_temperature    298
_cell_measurement_theta_max      120
_cell_measurement_theta_min      6
_cell_volume                     2069.06(8)
_computing_structure_refinement  GSAS
_computing_structure_solution    FOX
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'PANAlytical XPert Pro'
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_diffrn_radiation_probe          x-ray
_pd_calc_method                  'Rietveld Refinement'
_pd_phase_name                   ZAMPAOX
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 16 terms.
 Shifted Chebyshev function of 1st kind
      1:    2676.79     2:   -1743.85     3:    826.626     4:   -215.164    
      5:    82.7437     6:   -65.6620     7:    53.4279     8:   -62.3060    
      9:    48.3851    10:    5.97833    11:   -53.0495    12:    52.3943    
     13:   -48.9478    14:    29.0108    15:   -2.21990    16:   -12.9549    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.93682  h= 1.000  k= 0.000  l= 0.000
 Prefered orientation correction range: Min=   0.90676, Max=   1.21624
;
_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)   =    4.484
 #4(GP)   =    0.100 #5(LX)   =    0.782 #6(LY)   =   25.533
 #7(S/L)  =   0.0251 #8(H/L)  =   0.0260
 #9(trns) =     0.00 #10(shft)=   0.2603
 #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
;
_pd_proc_ls_prof_R_factor        0.0337
_pd_proc_ls_prof_wR_expected     0.0170
_pd_proc_ls_prof_wR_factor       0.0458
_refine_ls_goodness_of_fit_all   3.08
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     40
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_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            ic6b00943_si_002.cif
_cod_data_source_block           compound_ZAMPAOX
_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 (54 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 (103 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_cell_volume        2069.06(4)
_cod_database_code               4348075