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_7159509
_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            'C54 H59 N9 O4'
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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  'Confocal Max Flux optic'
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_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            52031
_diffrn_reflns_point_group_measured_fraction_full 0.977
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_diffrn_reflns_theta_max         27.567
_diffrn_reflns_theta_min         1.882
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       Block
_exptl_crystal_F_000             1912
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0829
_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^)+(0.0790P)^2^+7.1634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2049
_refine_ls_wR_factor_ref         0.2188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6953
_reflns_number_total             9711
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ob00919j2.cif
_cod_data_source_block           upm-c01
_cod_depositor_comments
'Adding full bibliography for 7159504--7159509.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7159509
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              36197