Multitechnique Experimental Insight on an Unusual Crystal-to-Crystal High Temperature Solid State Reaction in Zirconium Carboxypyridinephosphonates: From One-Dimensional Chains to Two-Dimensional Hybrid Layers Through HF Elimination
Costantino, Ferdinando; Sassi, Paola; Geppi, Marco; Taddei, Marco; Crystal Growth & Design 12 (2012) 5462–; doi:10.1021/cg301042y

data_4506898
_publ_section_title
;
 Multitechnique Experimental Insight on an Unusual Crystal-to-Crystal High
 Temperature Solid State Reaction in Zirconium
 Carboxypyridinephosphonates: From One-Dimensional Chains to
 Two-Dimensional Hybrid Layers Through HF Elimination
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5462
_journal_paper_doi               10.1021/cg301042y
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         ZrF2(HF)(PO3CH2CH2NC5H4CO2)
_chemical_formula_sum            'C8 H9 F3 N O5 P Zr'
_chemical_formula_weight         378.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 102.447(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.2649(3)
_cell_length_b                   12.8066(2)
_cell_length_c                   6.6816(1)
_cell_measurement_temperature    298
_cell_volume                     1191.94(4)
_computing_structure_refinement  GSAS
_computing_structure_solution    FOX
_diffrn_ambient_temperature      298
_diffrn_radiation_polarisn_ratio 0.85
_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                   1
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:    1366.16     2:   -867.274     3:    496.371     4:   -218.818    
      5:    147.299     6:   -95.9250     7:    57.7820     8:   -37.7729    
      9:    32.6786    10:   -23.8781    11:    9.56314    12:    3.29919    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   1.08296  h= 1.000  k= 1.000  l= 0.000
 Prefered orientation correction range: Min=   0.91828, Max=   1.12676
;
_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 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0541
_pd_proc_ls_prof_wR_expected     0.0237
_pd_proc_ls_prof_wR_factor       0.0755
_refine_ls_goodness_of_fit_all   3.37
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_restraints     40
_refine_ls_R_Fsqd_factor         0.10277
_refine_ls_shift/su_max          0.12
_refine_ls_shift/su_mean         0.04
_cod_data_source_file            cg301042y_si_002.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
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 (43
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 (36 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1191.93(4)
_cod_database_code               4506898
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000