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_7718312
_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         'C25 H27 Ca F6 N3 O13 S2 U'
_chemical_formula_sum            'C25 H27 Ca F6 N3 O13 S2 U'
_chemical_formula_weight         1033.72
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V146 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-02-25 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            4
_cell_length_a                   15.7347(10)
_cell_length_b                   10.8087(7)
_cell_length_c                   19.3100(12)
_cell_measurement_reflns_used    9771
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.3015
_cell_measurement_theta_min      2.287
_cell_volume                     3284.1(4)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_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      120(2)
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON-II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'Bruker TRIUMPH curved-graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            87657
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_min         2.159
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           35
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    5.329
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6450
_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            orange
_exptl_crystal_density_diffrn    2.091
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.074
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6450
_refine_diff_density_max         2.507
_refine_diff_density_min         -1.558
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.516(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         8182
_refine_ls_number_restraints     149
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+12.6102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0675
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                7541
_reflns_number_total             8182
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03503h3.cif
_cod_data_source_block           ak2153n-no33
_cod_depositor_comments
'Adding full bibliography for 7718311--7718320.cif.'
_cod_database_code               7718312
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.475
_shelx_estimated_absorpt_t_max   0.694
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
_shelx_res_checksum              87443
_shelx_hkl_checksum              86603