A triamido-uranium(V) inverse-sandwich 10π-toluene tetraanion arene complex.
Patel, Dipti; Tuna, Floriana; McInnes, Eric J L; McMaster, Jonathan; Lewis, William; Blake, Alexander J; Liddle, Stephen T; Dalton transactions (Cambridge, England : 2003) 42 (2013) 5224–5227; doi:10.1039/c3dt50255d

data_7021288
_publ_section_title
;
 A triamido-uranium(V) inverse-sandwich 10\p-toluene tetraanion arene
 complex.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5224
_journal_page_last               5227
_journal_paper_doi               10.1039/c3dt50255d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C63 H88 N6 Si6 U2 1.5(C6 H14)'
_chemical_formula_sum            'C72 H109 N6 Si6 U2'
_chemical_formula_weight         1703.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.0405(3)
_cell_length_b                   23.0405(3)
_cell_length_c                   15.9177(2)
_cell_measurement_reflns_used    14300
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      74.46
_cell_measurement_theta_min      3.37
_cell_volume                     8450.14(19)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'enCIFer(Allen et al.2004)PLATON(Spek,2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8498
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.64
_diffrn_reflns_theta_min         3.37
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.806
_exptl_absorpt_correction_T_max  0.503
_exptl_absorpt_correction_T_min  0.102
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             3404
_exptl_crystal_size_max          0.5409
_exptl_crystal_size_mid          0.0889
_exptl_crystal_size_min          0.0756
_refine_diff_density_max         3.455
_refine_diff_density_min         -3.499
_refine_diff_density_rms         0.192
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         8498
_refine_ls_number_restraints     1059
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0724
_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^)+(0.1048P)^2^+79.0920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.1947
_reflns_number_gt                7674
_reflns_number_total             8498
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3dt50255d.txt
_cod_data_source_block           3
_cod_depositor_comments          'Adding full bibliography for 7021288.cif.'
_cod_original_cell_volume        8450.13(19)
_cod_database_code               7021288
_smtbx_masks_special_details
;
Solvent masking was done using OLEX2:
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;