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_4102431
_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            'C42.75 H120.5 N6 Na O5.25 Si10 U2'
_chemical_formula_weight         1582.90
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.564(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.891(2)
_cell_length_b                   22.520(3)
_cell_length_c                   22.837(3)
_cell_measurement_temperature    150(2)
_cell_volume                     7141.3(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_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  0.1214
_diffrn_reflns_av_sigmaI/netI    0.1356
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            60042
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    4.742
_exptl_absorpt_correction_T_max  0.309
_exptl_absorpt_correction_T_min  0.199
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Psi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.198
_refine_diff_density_min         -2.792
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         14961
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                8548
_reflns_number_total             14961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja101567h_si_001_3.cif
_cod_data_source_block           Complex_3
_cod_original_cell_volume        7141.6(19)
_cod_original_formula_sum        'C42.75 H120.50 N6 Na O5.25 Si10 U2'
_cod_database_code               4102431