Synthesis and Characterization of N-Heterocyclic Carbene Complexes of Uranium(III)
Hidetaka Nakai; Xile Hu; Lev N. Zakharov; Arnold L. Rheingold; Karsten Meyer; Inorganic Chemistry 43 (2004) 855–857; doi:10.1021/ic035142j

data_4310568
_publ_section_title
;
 Synthesis and Characterization of N-Heterocyclic Carbene Complexes of
 Uranium(III)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              855
_journal_page_last               857
_journal_paper_doi               10.1021/ic035142j
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C18 H54 N3 Si6 U, C7 H12 N2'
_chemical_formula_sum            'C25 H66 N5 Si6 U'
_chemical_formula_weight         843.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 92.287(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7530(11)
_cell_length_b                   18.2920(17)
_cell_length_c                   19.1009(18)
_cell_measurement_temperature    243(2)
_cell_volume                     4103.2(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23531
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    4.152
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          .16
_exptl_crystal_size_mid          .06
_exptl_crystal_size_min          .06
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.789
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0507
_reflns_number_gt                4604
_reflns_number_total             5375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035142jsi20031110_074748.cif
_cod_data_source_block           "'[((Me3Si)2N)3U(Me4IMC:)]'"
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4310568