Solvent-driven selective π-cation templating in dynamic assembly of interlocked molecules
Pun, Andrew B.; Gagnon, Kevin J.; Klivansky, Liana M.; Teat, Simon J.; Li, Zhan-Ting; Liu, Yi; Org. Chem. Front. 1 (2014) 167–; doi:10.1039/C3QO00074E

data_1556401
_publ_section_title
;
 Solvent-driven selective \p-cation templating in dynamic assembly of
 interlocked molecules
;
_journal_issue                   2
_journal_name_full               'Org. Chem. Front.'
_journal_page_first              167
_journal_paper_doi               10.1039/C3QO00074E
_journal_volume                  1
_journal_year                    2014
_chemical_formula_sum            'C52.7 H72.25 F12 N9.1 O9.4 P2'
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_space_group_name_Hall           '-P 2ybc'
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_cell_length_c                   19.9426(8)
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_cell_volume                     11983.6(8)
_computing_cell_refinement       'Bruker SAINT v8.32b'
_computing_data_collection       'Bruker APEX 2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
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_computing_structure_solution    'Bruker SHELXTL 2013/5 beta'
_diffrn_ambient_temperature      100(2)
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1050P)^2^+26.9179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3qo00074e.txt
_cod_data_source_block           ap_3_56
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Direct' was changed
to 'direct' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C52.70 H72.25 F12 N9.10 O9.40 P2'
_cod_database_code               1556401
_shelx_estimated_absorpt_t_min   0.920
_shelx_estimated_absorpt_t_max   0.998
_shelxl_version_number           2013-4
_shelx_res_checksum              47112
_shelx_hkl_checksum              52927