Macrocyclic control of electron transfer to high valent uranium in heterobimetallic complexes.
Kumar, Amit; Golwankar, Riddhi R.; Pyrch, Mikaela M. F.; Cooper, Fynn L.; Arehart, Grant A.; Carter, Korey P.; Oliver, Allen G.; Day, Victor W.; Forbes, Tori Z.; Blakemore, James D.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 8061–8075; doi:10.1039/d4dt03503h

data_7718311
_publ_section_title
;
 Macrocyclic control of electron transfer to high valent uranium in
 heterobimetallic complexes.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8061
_journal_page_last               8075
_journal_paper_doi               10.1039/d4dt03503h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
' 	C46 H58 Ba N6 O10, 0.257(C8 H20 O2), 2(C F3 O3 S), 1.486(C4 H10 O)'
_chemical_formula_sum            'C28 H39 Ba0.5 F3 N3 O9 S'
_chemical_formula_weight         719.35
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V146 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-02-16 deposited with the CCDC.	2025-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   20.6676(3)
_cell_length_b                   23.1000(4)
_cell_length_c                   27.4588(4)
_cell_measurement_reflns_used    9158
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      70.3575
_cell_measurement_theta_min      3.219
_cell_volume                     13109.4(4)
_computing_cell_refinement       'SAINT V8.34A'
_computing_data_collection
'Bruker BIS 2015.5.1.2/11-Jun-2015 P2 and APEX2_2014.11-0'
_computing_data_reduction        'SAINT V8.34A'
_computing_molecular_graphics    'ShelXle (H\"ubschle 2011)'
_computing_publication_material  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS (G. Sheldrick)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Proteum'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'Helios multilayer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            84666
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         70.352
_diffrn_reflns_theta_min         2.869
_diffrn_source                   'microfocus rotating anode generator'
_diffrn_source_current           45
_diffrn_source_type              'Bruker MicroStar'
_diffrn_source_voltage           60
_exptl_absorpt_coefficient_mu    6.073
_exptl_absorpt_correction_T_max  0.7534
_exptl_absorpt_correction_T_min  0.3959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             5936
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.7534
_exptl_transmission_factor_min   0.3959
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     834
_refine_ls_number_reflns         12311
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+30.9002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1360
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10161
_reflns_number_total             12311
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03503h3.cif
_cod_data_source_block           q55j
_cod_depositor_comments
'Adding full bibliography for 7718311--7718320.cif.'
_cod_original_formula_sum        'C28 H39 Ba0.50 F3 N3 O9 S'
_cod_database_code               7718311
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.392
_shelx_estimated_absorpt_t_max   0.751
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream'
_shelx_res_checksum              63728
_shelx_hkl_checksum              93336