Electroanalytical characterization of Np(VI)/Np(V) redox in a pentadentate ligand environment and stabilization of [Np<sup>V</sup>O<sub>2</sub>]<sup>+</sup> by hydrogen bonding.
Mikeska, Emily R.; Curry, T. Davis; Wilson, Richard E.; Blakemore, James D.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 19126–19142; doi:10.1039/d4dt02557a

data_7717313
_publ_section_title
;
 Electroanalytical characterization of Np(VI)/Np(V) redox in a
 pentadentate ligand environment and stabilization of
 [Np<sup>V</sup>O<sub>2</sub>]<sup>+</sup> by hydrogen bonding.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19126
_journal_page_last               19142
_journal_paper_doi               10.1039/d4dt02557a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'4(C19 H21 N3 Np O4), 2(C16 H36 N), 2(C16 H34 N), 5(H2 O)'
_chemical_formula_sum            'C140 H234 N16 Np4 O21'
_chemical_formula_weight         3425.42
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V139 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-08-23 deposited with the CCDC.	2024-10-17 downloaded from the CCDC.
;
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_cell_measurement_temperature    100(2)
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   'microfocus sealed X-ray tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            green
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_exptl_crystal_description       needle
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_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0156P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0968
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_reflns_number_gt                10007
_reflns_number_total             17116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02557a3.cif
_cod_data_source_block           m36a
_cod_depositor_comments
'Adding full bibliography for 7717312--7717314.cif.'
_cod_original_cell_volume        3738.2(5)
_cod_database_code               7717313
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.0107
_shelx_estimated_absorpt_t_max   0.0285
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_shelx_res_checksum              78665
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