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_4126576
_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         'C141 H142 N26 O25, C H Cl3'
_chemical_formula_sum            'C142 H143 Cl3 N26 O25'
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-2016/4
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_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'partial chi'
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_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            197444
_diffrn_reflns_point_group_measured_fraction_full 0.990
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_diffrn_reflns_theta_full        42.093
_diffrn_reflns_theta_max         42.093
_diffrn_reflns_theta_min         1.669
_diffrn_source                   'Rigaku MM007 rotating anode'
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.490
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     2233
_refine_ls_number_reflns         46607
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_refine_ls_R_factor_all          0.3140
_refine_ls_R_factor_gt           0.1892
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_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          0.4252
_refine_ls_wR_factor_ref         0.4616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14423
_reflns_number_total             46607
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b07961_si_006.cif
_cod_data_source_block           q3pn2at_a
_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        34183(13)
_cod_database_code               4126576
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.749
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              10417
_shelx_hkl_checksum              87416
_shelx_fab_checksum              74560