Investigating the effect of positional isomerism on the assembly of zirconium phosphonates based on tritopic linkers.
Taddei, Marco; Shearan, Stephen J. I.; Donnadio, Anna; Casciola, Mario; Vivani, Riccardo; Costantino, Ferdinando; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3662–3666; doi:10.1039/c9dt02463h

data_7700720
_publ_section_title
;
 Investigating the effect of positional isomerism on the assembly of
 zirconium phosphonates based on tritopic linkers.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3662
_journal_page_last               3666
_journal_paper_doi               10.1039/c9dt02463h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         Zr{C3N3[(HO3PCH2)C6H4]2[(H2O3PCH2)C6H4]}2_3H2O
_chemical_formula_sum            'C48 N6 O21 P6 Zr'
_chemical_formula_weight         1273.61
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.426(4)
_cell_angle_beta                 83.914(4)
_cell_angle_gamma                85.607(4)
_cell_formula_units_Z            1
_cell_length_a                   8.8147(4)
_cell_length_b                   9.6066(5)
_cell_length_c                   16.3384(11)
_cell_measurement_reflns_used    1626
_cell_measurement_temperature    298
_cell_measurement_theta_max      80
_cell_measurement_theta_min      4
_cell_volume                     1371.42(13)
_computing_structure_refinement  GSAS
_computing_structure_solution    FOX
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'PANAlytical XPert Pro'
_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.
;
_exptl_crystal_colour            'White powder'
_pd_calc_method                  'Rietveld Refinement'
_pd_phase_name                   UPG-2
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 16 terms.
 Shifted Chebyshev function of 1st kind
      1:    1951.16     2:   -1606.59     3:    564.573     4:   -182.446    
      5:    122.272     6:   -122.353     7:    110.832     8:   -25.5774    
      9:   -25.4878    10:  -0.958523    11:    49.4870    12:   -17.8948    
     13:   -23.2313    14:    72.2808    15:   -72.8143    16:    33.0741    
;
_pd_proc_ls_peak_cutoff          0.00300
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   1.00355  h= 1.000  k= 0.000  l= 0.000
 Prefered orientation correction range: Min=   0.98944, Max=   1.00532
;
_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)   =    7.120
 #4(GP)   =    0.100 #5(LX)   =    2.473 #6(LY)   =   60.854
 #7(S/L)  =   0.0159 #8(H/L)  =   0.0127
 #9(trns) =     0.00 #10(shft)=  -1.2234
 #11(stec)=   -12.47 #12(ptec)=    -0.27 #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 0.0030 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0395
_pd_proc_ls_prof_wR_expected     0.0188
_pd_proc_ls_prof_wR_factor       0.0511
_refine_ls_goodness_of_fit_all   2.91
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_restraints     136
_refine_ls_R_Fsqd_factor         0.05960
_refine_ls_shift/su_max          0.09
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            c9dt02463h2.cif
_cod_data_source_block           UPG-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (95
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (81
time).

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700720.cif.
;
_cod_original_cell_volume        1371.42(15)
_cod_database_code               7700720
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
_ccdc_publ_extra_info
;

Reason for no structure factor data deposited: 

Structure was solved and refined using powder X-ray diffraction data
;