Synthesis of a Nitrido-Substituted Analogue of the Uranyl Ion, [N=U=O]+
Skye Fortier; Guang Wu; Trevor W. Hayton; Journal of the American Chemical Society 132 (2010) 6888–6889; doi:10.1021/ja101567h

data_4102429
_publ_contact_author_email       hayton@chem.ucsb.edu
_publ_contact_author_name        'Trevor W. Hayton'
_publ_section_title
;
 Synthesis of a Nitrido-Substituted Analogue of the Uranyl Ion, [N=U=O]+
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6888
_journal_page_last               6889
_journal_paper_doi               10.1021/ja101567h
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C44 H125 N8 Na O4 Si10 U2'
_chemical_formula_weight         1610.47
_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                102.3690(10)
_cell_angle_beta                 90.1380(10)
_cell_angle_gamma                97.3550(10)
_cell_formula_units_Z            2
_cell_length_a                   14.5468(9)
_cell_length_b                   15.2501(10)
_cell_length_c                   17.7653(12)
_cell_measurement_temperature    150(2)
_cell_volume                     3816.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'CCD area detector'
_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  0.1208
_diffrn_reflns_av_sigmaI/netI    0.2146
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31814
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    4.438
_exptl_absorpt_correction_T_max  0.337
_exptl_absorpt_correction_T_min  0.225
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Psi Scan'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.527
_refine_diff_density_min         -3.178
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         15043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.1521
_refine_ls_R_factor_gt           0.0640
_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^)+(0.0506P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1467
_reflns_number_gt                7165
_reflns_number_total             15043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja101567h_si_001_1.cif
_cod_data_source_block           Complex_1
_cod_database_code               4102429