Pyrene-functionalized Foldamer: Structural Impact and Recognition Properties supported by Donor-Acceptor Interactions
Aparicio, Fátima; Faour, Lara; Allain, Magali; Canevet, David; Salle, Marc; Chem. Commun.  (2017) –; doi:10.1039/C7CC07253H

data_7120759
_publ_section_title
;
 Pyrene-functionalized Foldamer: Structural Impact and Recognition
 Properties supported by Donor-Acceptor Interactions
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC07253H
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C101 H115 N11 O9, C H Cl3'
_chemical_formula_sum            'C102 H116 Cl3 N11 O9'
_chemical_formula_weight         1746.41
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-03-10T11:41:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-09-12 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.350(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.7171(8)
_cell_length_b                   48.1436(19)
_cell_length_c                   22.2536(6)
_cell_measurement_reflns_used    14897
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      72.454
_cell_measurement_theta_min      2.753
_cell_volume                     19805.8(13)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean 5.199
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            88348
_diffrn_reflns_theta_full        72.96
_diffrn_reflns_theta_max         72.96
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.317
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.61789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
        (compiled Dec  9 2014,15:38:47)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7424
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.094
_platon_squeeze_details
;
The structure refinement showed disordered electron density which could not be
 reliably modeled and the program PLATON/SQUEEZE were used to remove the 
scattering contribution corresponding to chloroform solvent from the intensity
 data. The unit cell contains 2 voids of 4723 A3 containing 2256 electrons from
 which 1848 electrons can be attributed to the 208 carbon and 600 hydrogen
 missing atoms (alkyle chains)in the unit cell. The remaining 408 electrons can
 be attributed to approximately eight chloroform molecules. The solvent
 composition (eight chloroform molecules per cell) was included in the
 calculation of the empirical formula, formula weight, density, linear absorption
 coefficient and F(000).
;
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.187
_refine_ls_abs_structure_details 'flack h d (1983), acta cryst. a39, 876-881'
_refine_ls_abs_structure_Flack   0.4(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1705
_refine_ls_number_reflns         32932
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(fo^2^)+(0.1432p)^2^+0.0000p] where p=(fo^2^+2fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2173
_refine_ls_wR_factor_ref         0.2516
_reflns_number_gt                14597
_reflns_number_total             32932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc07253h2.cif
_cod_data_source_block           squeezed
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_structure_factor_coef' value 'fsqd' changed to 'Fsqd'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_atom_site_adp_type' value 'uani' changed to 'Uani' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (190
times).

'_atom_site_adp_type' value 'uiso' changed to 'Uiso' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (80
times).

'_atom_site_refinement_flags' value 'r' changed to 'R' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (80
times).

'_atom_site_refinement_flags' value 'd' changed to 'D' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (2
times).

'_atom_site_refinement_flags' value 'g' changed to 'G' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (4
times).

'_atom_site_refinement_flags' value 'gu' changed to 'GU' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (2
times).

'_atom_site_refinement_flags' value 'u' changed to 'U' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (7
times).

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

2018-02-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C204 H232 Cl6 N22 O18'
_cod_original_formula_weight         3492.82
_cod_original_formula_moiety         '2 (C101 H115 N11 O9), 2 C H Cl3'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        19805.8(12)
_cod_database_code               7120759