Columnar Self-Assemblies of Triarylamines as Scaffolds for Artificial Biomimetic Channels for Ion and for Water Transport.
Schneider, Susanne; Licsandru, Erol-Dan; Kocsis, Istvan; Gilles, Arnaud; Dumitru, Florina; Moulin, Emilie; Tan, Junjun; Lehn, Jean-Marie; Giuseppone, Nicolas; Barboiu, Mihail; Journal of the American Chemical Society 139 (2017) 3721–3727; doi:10.1021/jacs.6b12094

data_4125610
_publ_section_title
;
 Columnar Self-Assemblies of Triarylamines as Scaffolds for Artificial
 Biomimetic Channels for Ion and for Water Transport.
;
_journal_issue                   10
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3721
_journal_page_last               3727
_journal_paper_doi               10.1021/jacs.6b12094
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C38 H50 N2 O14, 13(H2 O)'
_chemical_formula_sum            'C38 H76 N2 O27'
_chemical_formula_weight         993.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
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_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 130.301(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.6495(14)
_cell_length_b                   8.8435(5)
_cell_length_c                   32.1542(13)
_cell_measurement_reflns_used    7881
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.73
_cell_measurement_theta_min      2.45
_cell_volume                     5345.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  triumph
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_diffrn_reflns_av_unetI/netI     0.0722
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_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
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_diffrn_reflns_theta_max         28.016
_diffrn_reflns_theta_min         1.673
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6170
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_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       prism
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_platon_squeeze_details
;
The residual electron density was assigned to one molecule of
the water solvent [53/4= 13 e per asymmetric unit; one molecule of H2O would give 10 e]. 
;
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         12887
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.327
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1246P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2067
_refine_ls_wR_factor_ref         0.2299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7412
_reflns_number_total             12887
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 4125608--4125610.cif.'
_cod_database_code               4125610
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2013-4
_shelx_res_checksum              32460
_shelx_hkl_checksum              72909