Orchestrating Directional Molecular Motions: Kinetically Controlled Supramolecular Pathways of a Helical Host on Rodlike Guests.
Wang, Xiang; Wicher, Barbara; Ferrand, Yann; Huc, Ivan; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b04884

data_4126251
_publ_section_title
;
 Orchestrating Directional Molecular Motions: Kinetically Controlled
 Supramolecular Pathways of a Helical Host on Rodlike Guests.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b04884
_journal_year                    2017
_chemical_formula_moiety
;
2(C139 H135 F8 N23 O21), C33 H50 N2 O4, 4.51(C H Cl3), 
0.39(C6 H14), 0.97 (H2 O)
;
_chemical_formula_sum            'C317.87 H331.92 Cl13.53 F16 N48 O46.97'
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_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_H-M   'P -1'
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CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
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_computing_data_collection
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CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
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CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
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_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
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_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
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_diffrn_reflns_limit_l_min       -33
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_exptl_absorpt_correction_T_min  0.720
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_exptl_absorpt_process_details
;
Rigaku CrystalClear-SM Expert 2.1 b32
;
_exptl_crystal_colour            yellow
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3694
_refine_ls_wR_factor_ref         0.3848
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20136
_reflns_number_total             33239
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b04884_si_004.cif
_cod_data_source_block           (1)2_13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        16187(2)
_cod_database_code               4126251
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.842
_shelx_estimated_absorpt_t_max   0.932
_shelx_res_checksum              7133
_shelx_hkl_checksum              13071