Reductive silylation of a uranyl dibenzoylmethanate complex: an example of controlled uranyl oxo ligand cleavage
Pedrick, E. A.; Wu, G.; Kaltsoyannis, N.; Hayton, T. W.; Chemical Science 5 (2014) 3204–; doi:10.1039/c4sc00996g

data_1516266
_publ_section_title
;
 Reductive silylation of a uranyl dibenzoylmethanate complex: an example
 of controlled uranyl oxo ligand cleavage
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              3204
_journal_paper_doi               10.1039/c4sc00996g
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C76 H59 B F15 O7 Si U'
_chemical_formula_weight         1646.16
_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                102.448(2)
_cell_angle_beta                 93.042(2)
_cell_angle_gamma                96.154(2)
_cell_formula_units_Z            2
_cell_length_a                   13.6767(4)
_cell_length_b                   15.7946(4)
_cell_length_c                   16.3191(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3411.96(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_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            35645
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    2.493
_exptl_absorpt_correction_T_max  0.5218
_exptl_absorpt_correction_T_min  0.4757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1634
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.960
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     912
_refine_ls_number_reflns         13946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.155
_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^+4.9682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0647
_reflns_number_gt                12563
_reflns_number_total             13946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc00996g2.cif
_cod_data_source_block           ep_1_23_final
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1516266--1516269.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1516266