The first bimetallic Np(V) MOF with Np4Cs2O8 structural unit: sorption properties, thermal and radiation stability
Volkov, Mikhail A.; Parashutin, Egor D.; Fedoseev, Aleksander; Grigoriev, Mikhail S.; Novikov, Anton P.; Nevolin, Iurii; Shiryaev, Andrei; Averin, Alexey A.; Abkhalimov, Evgeny Vladilenovich; Chemical Communications  (2026) –; doi:10.1039/D6CC01288D

data_7135687
_publ_section_title
;
 The first bimetallic Np(V) MOF with a
 Np<sub>4</sub>Cs<sub>2</sub>O<sub>8</sub> structural unit: sorption
 properties and thermal and radiation stability.
;
_journal_issue                   32
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8284
_journal_page_last               8288
_journal_paper_doi               10.1039/d6cc01288d
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C37 H25 Cs2 N Np2 O13, 2[C3NO], 1[C3NO]'
_chemical_formula_sum            'C46 H46 Cs2 N4 Np2 O16'
_chemical_formula_weight         1650.69
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2026-03-26 deposited with the CCDC.	2026-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                83.593(8)
_cell_angle_beta                 75.946(8)
_cell_angle_gamma                88.332(8)
_cell_formula_units_Z            2
_cell_length_a                   10.732(2)
_cell_length_b                   13.016(3)
_cell_length_c                   16.920(4)
_cell_measurement_reflns_used    7435
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.633
_cell_measurement_theta_min      3.150
_cell_volume                     2278.4(9)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_collection       'APEX3 2019.11 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker KAPPA APEX II area-detector diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34927
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         3.785
_exptl_absorpt_coefficient_mu    6.190
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0764 before and 0.0573 after correction.
The Ratio of minimum to maximum transmission is 0.8343.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.406
_exptl_crystal_description       needle
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.421
_refine_diff_density_min         -2.494
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         10414
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0369P)^2^+7.6191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0962
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7907
_reflns_number_total             10414
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc01288d2.cif
_cod_data_source_block           NpCsTCPB
_cod_depositor_comments          'Adding full bibliography for 7135687.cif.'
_cod_database_code               7135687
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.318
_shelx_estimated_absorpt_t_max   0.836
_shelx_res_checksum              48542
_shelx_hkl_checksum              28402
_shelx_fab_checksum              46773