The first route to highly stable crystalline microporous zirconium phosphonate metal-organic frameworks
Marco Taddei; Ferdinando Costantino; Fabio Marmottini; Angiolina Comotti; Piero Sozzani; Riccardo Vivani; Chem.Commun. 50 (2014) 14831–; doi:10.1039/C4cc06223J

data_7115981
_publ_section_title
;
 The first route to highly stable crystalline microporous zirconium
 phosphonate metal-organic frameworks
;
_journal_name_full               Chem.Commun.
_journal_page_first              14831
_journal_paper_doi               10.1039/C4cc06223J
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         Zr{C3N3[(HO3PCH2)C6H4]2[(H2O3PCH2)C6H4]}2_10H2O
_chemical_formula_sum            'C48 N6 O28 P6 Zr'
_chemical_formula_weight         1385.61
_chemical_name_systematic        UPG-1
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            9
_cell_length_a                   60.6741(15)
_cell_length_b                   60.6741
_cell_length_c                   5.12775(27)
_cell_measurement_temperature    298
_cell_volume                     16348.0(10)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_radiation_polarisn_ratio 0.5
_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                   UPG-1
_pd_proc_info_datetime           2014-06-30T11:38:10
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 22 terms.
 Shifted Chebyshev function of 1st kind
      1:    2510.49     2:   -2107.36     3:    528.602     4:   -176.105    
      5:    276.631     6:   -377.341     7:    187.080     8:    19.4092    
      9:   -52.8026    10:   -70.0328    11:    174.397    12:   -116.870    
     13:    8.17831    14:    7.67381    15:    68.1973    16:   -97.2824    
     17:    72.9595    18:   -34.7315    19:    57.2548    20:   -47.6956    
     21:    40.3030    22:   -19.3188    
;
_pd_proc_ls_peak_cutoff          0.00100
_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

;
_pd_proc_ls_prof_R_factor        0.0568
_pd_proc_ls_prof_wR_expected     0.0167
_pd_proc_ls_prof_wR_factor       0.0750
_refine_ls_goodness_of_fit_all   5.17
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_restraints     136
_refine_ls_R_Fsqd_factor         0.10976
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            c4cc06223j2.cif
_cod_data_source_block           UPG-1
_cod_depositor_comments
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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 (95 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 (81
time).

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7115981
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000