Synthesis and structure of N-heterocyclic carbene complexes of uranyl dichloride
Oldham Jr., Warren J.; Oldham, Susan M.; Smith, Wayne H.; Costa, David A.; Scott, Brian L.; Abney, Kent D.; Chemical Communications  (2001) 1348–; doi:10.1039/b102649f

data_7114738
_publ_section_title
;
 Synthesis and structure of N-heterocyclic carbene complexes of uranyl
 dichloride
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1348
_journal_paper_doi               10.1039/b102649f
_journal_year                    2001
_chemical_formula_sum            'C50 H60 Cl6 N4 O4 U'
_chemical_formula_weight         1231.75
_chemical_name_systematic
;
trans-bis(1,3-dimesityl-4,5-dichloro-imidazol-2-ylidine)dichlorodioxouranium(VI)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 95.162(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.5163(5)
_cell_length_b                   17.3511(8)
_cell_length_c                   13.6466(6)
_cell_measurement_temperature    203(2)
_cell_volume                     2480.0(2)
_computing_cell_refinement       'SAINT 4.05 (Bruker, 1996)'
_computing_data_collection       'SMART 4.210 (Bruker, 1996)'
_computing_data_reduction        'SAINT 4.05 (Bruker, 1996)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Bruker P4/CCD'
_diffrn_measurement_method       '\w and \p 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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17638
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    3.644
_exptl_absorpt_correction_T_max  0.7592
_exptl_absorpt_correction_T_min  0.6689
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'multifaceted block'
_exptl_crystal_F_000             1228
_exptl_crystal_preparation       'crystallized from THF'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.285
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         5583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.285
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                4209
_reflns_number_total             5583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102649f.txt
_cod_data_source_block           ccd430s
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7114738