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_7717314
_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         '2(C19 H21 N3 Np O4), 2(C16 H36 N), 3(H2 O)'
_chemical_formula_sum            'C70 H120 N8 Np2 O11'
_chemical_formula_weight         1723.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
;
2024-09-03 deposited with the CCDC.	2024-10-17 downloaded from the CCDC.
;
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_cell_length_a                   9.9521(4)
_cell_length_b                   18.0582(8)
_cell_length_c                   21.1643(9)
_cell_measurement_reflns_used    5779
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.228
_cell_measurement_theta_min      4.326
_cell_volume                     3745.2(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.3
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         27.103
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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 - Bruker AXS area detector scaling and absorption correction: 
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
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.0963
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_refine_diff_density_max         2.000
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0467P)^2^+8.2708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1308
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11221
_reflns_number_total             16536
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02557a3.cif
_cod_data_source_block           m61a
_cod_depositor_comments
'Adding full bibliography for 7717312--7717314.cif.'
_cod_database_code               7717314
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.677
_shelx_estimated_absorpt_t_max   0.946
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_shelx_res_checksum              25255
_shelx_hkl_checksum              53917