Synthesis and reactivity of a uranyl-imidazolyl complex
Michael Schettini; Guang Wu; Trevor Hayton; Chem.Commun. 48 (2012) 1484–; doi:10.1039/c1cc13192c

data_7107260
_publ_section_title
;
 Synthesis and reactivity of a uranyl-imidazolyl complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              1484
_journal_paper_doi               10.1039/c1cc13192c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C44.5 H61 Li N8 O2 U'
_chemical_formula_weight         984.98
_chemical_name_systematic
;
Uranyl(VI) Ar2nacnac (c-MeIm)2 Li MeIm
;
_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                75.3080(10)
_cell_angle_beta                 84.9700(10)
_cell_angle_gamma                76.2780(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1577(7)
_cell_length_b                   12.3878(9)
_cell_length_c                   21.4749(16)
_cell_measurement_temperature    150(2)
_cell_volume                     2288.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD Area Scan'
_diffrn_measurement_method       'Omega Scan'
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19442
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    3.590
_exptl_absorpt_correction_T_max  0.407
_exptl_absorpt_correction_T_min  0.329
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plates
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.476
_refine_diff_density_min         -1.918
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         9113
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+6.9123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                7224
_reflns_number_total             9113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13192c.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C44.50 H61 Li N8 O2 U'
_cod_database_code               7107260