The use of a rigid tritopic phosphonic ligand for the synthesis of a robust honeycomb-like layered zirconium phosphonate framework
Marco Taddei; Ferdinando Costantino; Riccardo Vivani; Stefano Sabatini; Sang-Ho Lim; Seth M. Cohen; Chem.Commun. 50 (2014) 5737–; doi:10.1039/C4CC01253D

data_7113366
_publ_section_title
;
 The use of a rigid tritopic phosphonic ligand for the synthesis of a
 robust honeycomb-like layered zirconium phosphonate framework
;
_journal_name_full               Chem.Commun.
_journal_page_first              5737
_journal_paper_doi               10.1039/C4CC01253D
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         Zr3{C6H3[(HO3P)C6H4]3}4
_chemical_formula_sum            'C32 H24 O12 P4 Zr'
_chemical_formula_weight         815.46
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   16.3472(8)
_cell_length_b                   16.3472(8)
_cell_length_c                   28.0214(16)
_cell_measurement_temperature    373
_cell_volume                     6485.0(6)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      373
_diffrn_radiation_polarisn_ratio 0.45
_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                   ZBTBPa
_pd_proc_info_datetime           2013-09-12T14:44:26
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 18 terms.
 Shifted Chebyshev function of 1st kind
      1:    154.203     2:   -155.016     3:    61.0126     4:   -12.1725    
      5:    1.12441     6:   -3.59536     7:    10.0366     8:   -12.5723    
      9:    4.54656    10:    9.08544    11:   -15.8814    12:    10.3172    
     13:   -1.55504    14:  -0.160388    15:   -4.99778    16:    9.34866    
     17:   -6.79795    18:    3.78151    
;
_pd_proc_ls_peak_cutoff          0.00200
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.82608  h= 1.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.86311, Max=   1.04873
;
_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 0.0020 times the peak
;
_pd_proc_ls_prof_R_factor        0.0709
_pd_proc_ls_prof_wR_expected     0.0648
_pd_proc_ls_prof_wR_factor       0.0952
_refine_ls_goodness_of_fit_all   1.54
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_restraints     83
_refine_ls_R_Fsqd_factor         0.10936
_refine_ls_shift/su_max          0.12
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            c4cc01253d2.cif
_cod_data_source_block           Zrbtbp-a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (102 times).

'_geom_angle_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (73
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        6485.0(7)
_cod_database_code               7113366
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000