Dimerization of pillar[5]arene: length-adaptive encapsulation of long-chain guests.
Ohtani, Shunsuke; Nakagawa, Keigo; Akine, Shigehisa; Kato, Kenichi; Ogoshi, Tomoki; Chemical science 16 (2025) 14262–14269; doi:10.1039/d5sc01403d

data_1575001
_publ_section_title
;
 Dimerization of pillar[5]arene: length-adaptive encapsulation of
 long-chain guests.
;
_journal_issue                   31
_journal_name_full               'Chemical science'
_journal_page_first              14262
_journal_page_last               14269
_journal_paper_doi               10.1039/d5sc01403d
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         C130H166O18
_chemical_formula_sum            'C130 H166 O18'
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_chemical_name_common            C118H138O18(C6H14)2
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-12-12 deposited with the CCDC.	2025-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
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_computing_data_reduction        'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
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_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'AFC10: Fixed Chi 2 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  Multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
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_diffrn_reflns_av_unetI/netI     0.0962
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_diffrn_reflns_theta_min         3.053
_diffrn_source                   'rotating anode'
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_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
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_refine_diff_density_max         0.349
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_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.2270
_refine_ls_R_factor_gt           0.1200
_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^)+(0.0568P)^2^+5.0666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2310
_refine_ls_wR_factor_ref         0.2819
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5683
_reflns_number_total             13286
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc01403d2.cif
_cod_data_source_block           BPh
_cod_depositor_comments
'Adding full bibliography for 1575001--1575002.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1575001
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.979
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_shelx_res_checksum              16838