A Uranium(IV) Triamide Species with Brønsted Basic Ligand Character: Metal‒Ligand Cooperativity in the f Block
Kiernicki, John J.; Staun, Selena L.; Zeller, Matthias; Bart, Suzanne C.; Organometallics 36 (2017) 665–; doi:10.1021/acs.organomet.6b00861

data_4086932
_publ_section_title
;
 A Uranium(IV) Triamide Species with Br\/onsted Basic Ligand Character:
 Metal--Ligand Cooperativity in the f Block
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              665
_journal_paper_doi               10.1021/acs.organomet.6b00861
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C45 H55 N3 O U'
_chemical_formula_sum            'C45 H55 N3 O U'
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 97.75(3)
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_cell_length_b                   13.282(3)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.457
_cell_measurement_theta_min      3.116
_cell_volume                     1921.9(7)
_computing_cell_refinement       'HKL3000 (Otwinowski & Minor, 1997)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_data_reduction        'HKL3000 (Otwinowski & Minor, 1997)'
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_computing_structure_refinement
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev714 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type
'Rigaku Rapid II curved image plate diffractometer'
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_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.926
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.926
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_diffrn_reflns_theta_min         3.116
_diffrn_source                   'microfocus X-ray tube'
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_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   0.642
_exptl_transmission_factor_min   0.300
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_refine_diff_density_min         -2.116
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_refine_ls_extinction_coef       0.00126(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         7052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0753P)^2^+18.1058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6634
_reflns_number_total             7052
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00861_si_002.cif
_cod_data_source_block           jk9182
_cod_depositor_comments
'Adding full bibliography for 4086932--4086937.cif.'
_cod_database_code               4086932
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.376
_shelx_estimated_absorpt_t_max   0.642
_shelx_res_checksum              72030
_shelx_hkl_checksum              92852