Cooperative dihydrogen activation with unsupported uranium-metal bonds and characterization of a terminal U(iv) hydride.
Ward, Robert J.; Rungthanaphatsophon, Pokpong; Huang, Patrick; Kelley, Steven P.; Walensky, Justin R.; Chemical science 14 (2023) 12255–12263; doi:10.1039/d3sc04857h

data_1570167
_publ_section_title
;
 Cooperative dihydrogen activation with unsupported uranium-metal bonds
 and characterization of a terminal U(iv) hydride.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              12255
_journal_page_last               12263
_journal_paper_doi               10.1039/d3sc04857h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C29 H41 I O U'
_chemical_formula_sum            'C29 H41 I O U'
_chemical_formula_weight         770.55
_chemical_properties_physical    Air-sensitive,Heat-sensitive,Radioactive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_audit_update_record
;
2023-05-19 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            116608
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   'Sealed Source Mo with TRIUMPH optics'
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'Re-crystallisation from solvent: Diethyl ether'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0197P)^2^+9.5209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                8255
_reflns_number_total             9307
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 1570163--1570169.cif.'
_cod_database_code               1570167
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.606
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C23(H23)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C6(H6A,H6B,H6C), C17(H17A,H17B,H17C), C9(H9A,H9B,H9C),
 C16(H16A,H16B,H16C), C29(H29A,H29B,H29C), C10(H10A,H10B,H10C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C18(H18A,H18B,H18C), C7(H7A,H7B,H7C), C20(H20A,
 H20B,H20C), C8(H8A,H8B,H8C)
;
_shelx_res_checksum              69901
_olex2_submission_special_instructions 'No special instructions were received'