Controlling Dipole Orientation through Curvature: Aromatic Foldamer Bent β-Sheets and Helix-Sheet-Helix Architectures.
Lamouroux, Arthur; Sebaoun, Laure; Wicher, Barbara; Kauffmann, Brice; Ferrand, Yann; Maurizot, Victor; Huc, Ivan; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b07961

data_4126572
_publ_section_title
;
 Controlling Dipole Orientation through Curvature: Aromatic Foldamer Bent
 \b-Sheets and Helix-Sheet-Helix Architectures.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b07961
_journal_year                    2017
_chemical_formula_moiety         'C250 H243 N52 O42, 2(C H2 Cl2)'
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_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_data_collection
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CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_data_reduction
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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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_diffrn_ambient_temperature      150(2)
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_diffrn_source                   'Rigaku MM007 rotating anode'
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_exptl_absorpt_process_details
'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_exptl_crystal_colour            yellow
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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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5007
_refine_ls_wR_factor_ref         0.5706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6232
_reflns_number_total             20343
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b07961_si_004.cif
_cod_data_source_block           q3pn2at_ppp_tan2pq3
_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_database_code               4126572
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.839
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_shelx_res_checksum              71787
_shelx_hkl_checksum              31765
_shelx_fab_checksum              44800