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_4086936
_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         'C38 H51 N3 O U, C5 H12'
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_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_cell_angle_beta                 90.05(3)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      1.706
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_computing_data_collection
'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
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;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev714 (H\"ubschle et al., 2011)
;
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'Rigaku Rapid II curved image plate diffractometer'
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_diffrn_source                   'microfocus X-ray tube'
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_exptl_crystal_size_max          0.310
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_refine_diff_density_min         -5.245
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_refine_ls_extinction_coef       0.000049(11)
_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   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         15104
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0702
_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^)+(0.0816P)^2^+54.9366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.2014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11574
_reflns_number_total             15104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00861_si_004.cif
_cod_data_source_block           jk1022_new1
_cod_depositor_comments
'Adding full bibliography for 4086932--4086937.cif.'
_cod_database_code               4086936
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.123
_shelx_estimated_absorpt_t_max   0.228
_shelx_res_checksum              36021
_shelx_hkl_checksum              89158