Wurster's crowns: a comparative study of ortho- and para-phenylenediamine-containing macrocyclic receptors.
Sibert, John W.; Forshee, Philip B.; Hundt, Greg R.; Sargent, Andrew L.; Bott, Simon G.; Lynch, Vincent; Inorganic chemistry 46 (2007) 10913–10925; doi:10.1021/ic701560n

data_4339294
_publ_section_title
;
 Wurster's crowns: a comparative study of ortho- and
 para-phenylenediamine-containing macrocyclic receptors.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10913
_journal_page_last               10925
_journal_paper_doi               10.1021/ic701560n
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C18 H30 F6 K N2 O4 P'
_chemical_formula_weight         522.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
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_cell_length_b                   11.750(2)
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_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0936P)^2^+1.6059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            ic701560n-file001.cif
_cod_data_source_block           8&#x00A5;KPF6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0936P)^2^+1.6059P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0936P)^2^+1.6059P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1168.7(4)
_cod_database_code               4339294