Insight into geometric preferences in uranium(VI) mixed tris(imido) systems.
Raghavan, Adharsh; Anderson, Nickolas H.; Tatebe, Caleb J.; Stanley, Dalton A.; Zeller, Matthias; Bart, Suzanne C.; Chemical communications (Cambridge, England) 56 (2020) 11138–11141; doi:10.1039/d0cc03261a

data_7127104
_publ_section_title
;
 Insight into geometric preferences in uranium(VI) mixed tris(imido)
 systems.
;
_journal_issue                   75
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11138
_journal_page_last               11141
_journal_paper_doi               10.1039/d0cc03261a
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C60 H76 N6 U1, C5 H12'
_chemical_formula_sum            'C65 H88 N6 U'
_chemical_formula_weight         1191.44
_chemical_name_common            2-(dipp)2(Mes)
_chemical_name_systematic        '[MesPDIMe]U(N-dipp)2(N-Mes)'
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Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
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_audit_update_record
;
2020-04-10 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
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_computing_publication_material  'local programs'
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;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev946 (H\"ubschle et al., 2011)
;
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_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.1189
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -31
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14104
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.658
_diffrn_reflns_theta_min         2.032
_diffrn_source                   'fine focus tube'
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_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       chunk
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_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.500
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.429(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0299P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0836
_reflns_Friedel_coverage         0.848
_reflns_Friedel_fraction_full    0.926
_reflns_Friedel_fraction_max     0.892
_reflns_number_gt                8340
_reflns_number_total             14104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03261a2.cif
_cod_data_source_block           nha23
_cod_depositor_comments
'Adding full bibliography for 7127104--7127106.cif.'
_cod_database_code               7127104
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.242
_shelx_estimated_absorpt_t_max   0.332
_shelx_res_checksum              79249
_shelx_hkl_checksum              22951