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_1574759
_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 H38 N6 O8, 4(Cl), 3(H2 O)'
_chemical_formula_sum            'C26 H44 Cl4 N6 O11'
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_space_group_name_Hall           '-C 2yc'
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_atom_sites_solution_hydrogens   mixed
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_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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_cell_measurement_reflns_used    9591
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_cell_volume                     3473.0(2)
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_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
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_diffrn_measurement_device       'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0332
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_diffrn_reflns_limit_h_max       27
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_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.249
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_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    3.652
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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            colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       square
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
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_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^)+(0.0842P)^2^+10.4429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1463
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3207
_reflns_number_total             3420
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc01893e2.cif
_cod_data_source_block           haf12_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'
_cod_database_code               1574759
_shelx_shelxl_version_number     2017/1
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_shelx_res_checksum              25910
_shelx_fab_checksum              58607