Anion binding and transport with <i>meso</i>-alkyl substituted two-armed calix[4]pyrroles bearing urea and hydroxyl groups.
Pamuła, Małgorzata; Bulatov, Evgeny; Martínez-Crespo, Luis; Kiesilä, Anniina; Naulapää, Julia; Kalenius, Elina; Helttunen, Kaisa; Organic & biomolecular chemistry 21 (2023) 6595–6603; doi:10.1039/d3ob00919j

data_7159507
_publ_section_title
;
 Anion binding and transport with <i>meso</i>-alkyl substituted two-armed
 calix[4]pyrroles bearing urea and hydroxyl groups.
;
_journal_issue                   32
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6595
_journal_page_last               6603
_journal_paper_doi               10.1039/d3ob00919j
_journal_volume                  21
_journal_year                    2023
_chemical_formula_sum            'C21 H21 N3 O2'
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_audit_update_record
;
2023-03-15 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
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'shelXle (H\"ubschle, Sheldrick and Dittirch, 2011)'
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;
 Fullsphere data collection, phi and omega scans
;
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            yellow
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0716P)^2^+0.3389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1365
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5861
_reflns_number_total             7532
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ob00919j2.cif
_cod_data_source_block           mo_CP002_0m
_cod_depositor_comments
'Adding full bibliography for 7159504--7159509.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7159507
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              36607