C-H Bond Addition across a Transient Uranium-Nitrido Moiety and Formation of a Parent Uranium Imido Complex.
Mullane, Kimberly C.; Ryu, Ho; Cheisson, Thibault; Grant, Lauren N.; Park, Ji Young; Manor, Brian C.; Carroll, Patrick J.; Baik, Mu-Hyun; Mindiola, Daniel J.; Schelter, Eric J.; Journal of the American Chemical Society 140 (2018) 11335–11340; doi:10.1021/jacs.8b06090

data_4132762
_publ_section_title
;
 C-H Bond Addition across a Transient Uranium-Nitrido Moiety and Formation
 of a Parent Uranium Imido Complex.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11335
_journal_page_last               11340
_journal_paper_doi               10.1021/jacs.8b06090
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C44 H62 N8 P2 U'
_chemical_formula_sum            'C44 H62 N8 P2 U'
_chemical_formula_weight         1002.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-10-09
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                87.954(2)
_cell_angle_beta                 87.283(2)
_cell_angle_gamma                65.953(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9802(5)
_cell_length_b                   11.5895(5)
_cell_length_c                   21.4568(9)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.85
_cell_volume                     2490.31(19)
_computing_data_collection       'Bruker APEX2 v2014.11-0'
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_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            55719
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
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_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         1.901
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.359
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
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_exptl_crystal_size_min          0.09
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         11355
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0466P)^2^+4.3216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10645
_reflns_number_total             11355
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b06090_si_001.cif
_cod_data_source_block           4848
_cod_database_code               4132762