Influence of halogen–halogen interactions in the self-assembly of pillar[5]arene-based supramolecular polymers
Vinodh, Mickey; Alshammari, Anwar A.; Al-Azemi, Talal F.; RSC Advances 14 (2024) 20553–20560; doi:10.1039/D4RA03769C

data_7248912
_publ_section_title
;
 Influence of halogen--halogen interactions in the self-assembly of
 pillar[5]arene-based supramolecular polymers
;
_journal_issue                   29
_journal_name_full               'RSC Advances'
_journal_page_first              20553
_journal_page_last               20560
_journal_paper_doi               10.1039/D4RA03769C
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C53 H66 Br4 O10'
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_space_group_name_Hall           '-P 1'
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_audit_block_doi                 10.5517/ccdc.csd.cc243xnv
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-12-04 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
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_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
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_diffrn_reflns_point_group_measured_fraction_full 0.981
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_exptl_absorpt_coefficient_mu    3.137
_exptl_absorpt_correction_T_max  0.882
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            Colorless
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_exptl_crystal_description       Needle
_exptl_crystal_F_000             1208
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0878P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1790
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4246
_reflns_number_total             9072
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra03769c2.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        2612.8(3)
_cod_database_code               7248912
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.508
_shelx_estimated_absorpt_t_max   0.885
_shelx_res_checksum              76777
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