Investigation of the Electronic Structure of Mono(1,1′-Diamidoferrocene) Uranium(IV) Complexes
Duhović, Selma; Oria, Jeremy V.; Odoh, Samuel O.; Schreckenbach, Georg; Batista, Enrique R.; Diaconescu, Paula L.; Organometallics 32 (2013) 6012–; doi:10.1021/om400521k

data_4081570
_publ_section_title
;
 Investigation of the Electronic Structure of
 Mono(1,1&#x2032;-Diamidoferrocene) Uranium(IV) Complexes
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              6012
_journal_paper_doi               10.1021/om400521k
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C36 H52 Fe N2 Si2 U'
_chemical_formula_weight         862.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.1260(10)
_cell_angle_beta                 98.3080(10)
_cell_angle_gamma                116.3620(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8173(9)
_cell_length_b                   11.8863(9)
_cell_length_c                   15.3471(17)
_cell_measurement_temperature    100(2)
_cell_volume                     1778.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15747
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         3.83
_exptl_absorpt_coefficient_mu    5.050
_exptl_absorpt_correction_T_max  23.11
_exptl_absorpt_correction_T_min  3.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_refine_diff_density_max         2.042
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         8486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                7360
_reflns_number_total             8486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400521k_si_001.cif
_cod_data_source_block           (NNTBS)U(CH2Ph)2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081570