A General and Modular Synthesis of Monoimidouranium(IV) Dihalides
Robert E. Jilek; Liam P. Spencer; David L. Kuiper; Brian L. Scott; Ursula J. Williams; James M. Kikkawa; Eric J. Schelter; James M. Boncella; Inorganic Chemistry 50 (2011) 4235–4237; doi:10.1021/ic200377b

data_4325106
_publ_contact_author_address
;Materials Physics and Applications Division
Los Alamos National Laboratory
MS J514
Los Alamos, NM 87545
;
_publ_contact_author_email       boncella@lanl.gov
_publ_contact_author_name        'Dr. James M. Boncella'
_publ_contact_author_phone       505-665-0795
_publ_section_title
;
 A General and Modular Synthesis of Monoimidouranium(IV) Dihalides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4235
_journal_page_last               4237
_journal_paper_doi               10.1021/ic200377b
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C30 H49 I2 N3 O2 U, C4 H8 O'
_chemical_formula_sum            'C34 H57 I2 N3 O3 U'
_chemical_formula_weight         1047.66
_chemical_name_common            apx979
_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                114.51(3)
_cell_angle_beta                 93.85(3)
_cell_angle_gamma                90.03(3)
_cell_formula_units_Z            2
_cell_length_a                   11.253(2)
_cell_length_b                   12.979(3)
_cell_length_c                   14.875(3)
_cell_measurement_temperature    140(1)
_cell_volume                     1971.3(8)
_computing_cell_refinement       'SAINT+, v. 7.66a (Bruker AXS, 2009)'
_computing_data_collection       'APEX II, v. 7.0 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT+, v. 7.66a (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL, v. 6.14, (Bruker AXS, 2000)'
_computing_publication_material  'SHELXTL, v. 6.14, (Bruker AXS, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(1)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.965
_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  0.045
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20932
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.716
_exptl_absorpt_correction_T_max  0.6577
_exptl_absorpt_correction_T_min  0.4260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v. 1 (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_description       slab
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.526
_refine_diff_density_min         -2.317
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         13543
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0349P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                5464
_reflns_number_total             8475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200377b_si_002_1.cif
_cod_data_source_block           apx979_hklf5
_cod_original_cell_volume        1971.4(7)
_cod_database_code               4325106