What a Difference a 5f Element Makes: Trivalent and Tetravalent Uranium Halide Complexes Supported by One and Two Bis[2-(diisopropylphosphino)-4-methylphenyl]amido (PNP) Ligands
Thibault Cantat; Brian L. Scott; David E. Morris; Jaqueline L. Kiplinger; Inorganic Chemistry 48 (2009) 2114–2127; doi:10.1021/ic802061x

data_4301597
_publ_section_title
;
What a Difference a 5f Element Makes: Trivalent and Tetravalent Uranium
Halide Complexes Supported by One and Two
Bis[2-(diisopropylphosphino)-4-methylphenyl]amido (PNP) Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2114
_journal_page_last               2127
_journal_paper_doi               10.1021/ic802061x
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C44 H66 I2 N3 P2 U'
_chemical_formula_weight         1190.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.151(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.174(3)
_cell_length_b                   14.912(3)
_cell_length_c                   23.424(5)
_cell_measurement_temperature    120(1)
_cell_volume                     4840.0(18)
_computing_cell_refinement       'SAINT+, v. 7.06 (Bruker AXS, 2001)'
_computing_data_collection       'APEX II, v. 1.08 (Bruker AXS, 2003)'
_computing_data_reduction        'SAINT+, v. 7.06 (Bruker AXS, 2001)'
_computing_molecular_graphics    'SHELXTL, v. 6.10, (Bruker AXS, 2000)'
_computing_publication_material  'SHELXTL, v. 6.10, (Bruker AXS, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0713
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41891
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.22
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.726
_exptl_absorpt_correction_T_max  0.7036
_exptl_absorpt_correction_T_min  0.5185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2316
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0449P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                6585
_reflns_number_total             8631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802061x_si_001_5.cif
_cod_data_source_block           apx656
_cod_original_cell_volume        4839.9(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4301597