Self-assembled anion channel formation by bis(1,3-propanediol)-linked <i>meta</i>-dipropynylbenzene-based small molecules.
Sharma, Rashmi; Vijay, Amal; Chattopadhayay, Sandip; Mukherjee, Arnab; Talukdar, Pinaki; Chemical communications (Cambridge, England) 59 (2023) 3602–3605; doi:10.1039/d2cc05155a

data_7131365
_publ_section_title
;
 Self-assembled anion channel formation by bis(1,3-propanediol)-linked
 <i>meta</i>-dipropynylbenzene-based small molecules.
;
_journal_issue                   24
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3602
_journal_page_last               3605
_journal_paper_doi               10.1039/d2cc05155a
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'C26 H35 N O5'
_chemical_formula_weight         441.55
_chemical_name_systematic
N-(cyclohexylmethyl)-3,5-bis(5-hydroxy-4-(hydroxymethyl)pent-1-yn-1-yl)benzamide
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2cl0zz
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-22 deposited with the CCDC.	2023-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                82.17(3)
_cell_angle_beta                 85.54(3)
_cell_angle_gamma                88.37(3)
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_cell_length_b                   11.099(5)
_cell_length_c                   20.771(8)
_cell_measurement_reflns_used    2567
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      56.2
_cell_measurement_theta_min      3.8
_cell_volume                     1171.5(8)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX2 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1431
_diffrn_reflns_av_unetI/netI     0.1867
_diffrn_reflns_Laue_measured_fraction_full 0.894
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7019
_diffrn_reflns_point_group_measured_fraction_full 0.894
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        60.000
_diffrn_reflns_theta_max         60.000
_diffrn_reflns_theta_min         2.153
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.91
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_exptl_absorpt_correction_type   multi-scan0
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       needle
_exptl_crystal_F_000             476
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.848
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_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.032(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.341
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         3112
_refine_ls_number_restraints     1221
_refine_ls_restrained_S_all      1.253
_refine_ls_R_factor_all          0.2521
_refine_ls_R_factor_gt           0.1390
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3637
_refine_ls_wR_factor_ref         0.4229
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1491
_reflns_number_total             3112
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc05155a2.cif
_cod_data_source_block           tri333
_cod_depositor_comments          'Adding full bibliography for 7131365.cif.'
_cod_original_cell_volume        1171.6(8)
_cod_database_code               7131365
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.819
_shelx_estimated_absorpt_t_max   0.934
_shelx_res_checksum              32219
_shelx_hkl_checksum              8487