Extraordinary kinetic inertness of lanthanide(iii) complexes of pyridine-rigidified 18-membered hexaazamacrocycles with four acetate pendant arms.
Faltejsek, Jan; Urbanovský, Peter; Kubíček, Vojtěch; Havlíčková, Jana; Císařová, Ivana; Kotek, Jan; Hermann, Petr; Chemical science 16 (2025) 12558–12567; doi:10.1039/d5sc01893e

data_1574764
_publ_section_title
;
 Extraordinary kinetic inertness of lanthanide(iii) complexes of
 pyridine-rigidified 18-membered hexaazamacrocycles with four acetate
 pendant arms.
;
_journal_issue                   27
_journal_name_full               'Chemical science'
_journal_page_first              12558
_journal_page_last               12567
_journal_paper_doi               10.1039/d5sc01893e
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C26 H32 N6 O8 Pr, Cl, 5(H2 O)'
_chemical_formula_sum            'C26 H42 Cl N6 O13 Pr'
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2025-02-10 deposited with the CCDC.	2025-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_diffrn_measurement_device       'Bruker D8 VENTURE'
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_diffrn_source                   'microfocus sealed tube'
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_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'light green'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+154.8908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1358
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7530
_reflns_number_total             8277
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc01893e2.cif
_cod_data_source_block           haf12_pr_stop2-sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1574757--1574764.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
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_shelx_res_checksum              55714
_shelx_fab_checksum              10438