Chalcogen bond-driven self-assembly of a 4-<i>tert</i>-butylcalix[4]arene-ebselen conjugate.
Ravi, Rajkumar; Saravanan, Raju; Butcher, Ray J.; Karuthapandi, Selvakumar; Dalton transactions (Cambridge, England : 2003) 55 (2026) 4687–4699; doi:10.1039/d5dt02079d

data_7720229
_publ_section_title
;
 Chalcogen bond-driven self-assembly of a
 4-<i>tert</i>-butylcalix[4]arene-ebselen conjugate.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4687
_journal_page_last               4699
_journal_paper_doi               10.1039/d5dt02079d
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'C62 H70 N2 O6 Se2'
_chemical_formula_weight         1097.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2025/1
_audit_update_record
;
2026-02-11 deposited with the CCDC.	2026-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_c                   21.170(4)
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_cell_measurement_temperature    300(2)
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_cell_measurement_theta_min      3.20
_cell_volume                     11616(4)
_computing_cell_refinement       'APEX4/SAINT (Bruker, 2021)'
_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_refinement  'SHELXL-2025/1 (Sheldrick, 2025), WinGX'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1951
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            85673
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        22.142
_diffrn_reflns_theta_max         22.142
_diffrn_reflns_theta_min         2.496
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  0.8009
_exptl_absorpt_correction_T_min  0.4066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2016/2 - Bruker AXS area detector 
 scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       plate
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.463
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         7190
_refine_ls_number_restraints     318
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1421P)^2^+93.1709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2165
_refine_ls_wR_factor_ref         0.2672
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4331
_reflns_number_total             7190
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02079d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7720228--7720230.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7720229
_shelx_shelxl_version_number     2025/1
_shelx_estimated_absorpt_t_min   0.579
_shelx_estimated_absorpt_t_max   0.943
_shelx_res_checksum              40823