Synthesis and structure of diamido ether uranium(IV) and thorium(IV) halide "ate" complexes and their conversion to salt-free bis(alkyl) complexes.
Jantunen, Kimberly C.; Haftbaradaran, Farzad; Katz, Michael J.; Batchelor, Raymond J.; Schatte, Gabriele; Leznoff, Daniel B.; Dalton transactions (Cambridge, England : 2003)  (2005) 3083–3091; doi:10.1039/b506180f

data_7008708
_publ_section_title
;
 Synthesis and structure of diamido ether uranium(IV) and thorium(IV)
 halide "ate" complexes and their conversion to salt-free bis(alkyl)
 complexes.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3083
_journal_page_last               3091
_journal_paper_doi               10.1039/b506180f
_journal_year                    2005
_chemical_absolute_configuration unk
_chemical_formula_moiety         ' C20 H46 I3 Li1 N2 O3 Si2 U1 '
_chemical_formula_sum            'C20 H46 I3 Li N2 O3 Si2 U'
_chemical_formula_weight         1044.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 92.45(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.259(3)
_cell_length_b                   13.222(4)
_cell_length_c                   12.012(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     1786.5(8)
_computing_cell_refinement
;
NRC DIFRAC
;
_computing_data_collection
;
NRC DIFRAC
;
_computing_data_reduction
;
NRC DIFRAC
;
_computing_molecular_graphics
;
Ortep-3 (Farrugia 1997)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4F'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.709
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3335
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.287
_diffrn_standards_decay_%        1.41
_diffrn_standards_interval_count 28
_diffrn_standards_interval_time  100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.959
_exptl_absorpt_correction_T_max  0.3236
_exptl_absorpt_correction_T_min  0.2539
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            ' green '
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.46
_refine_ls_abs_structure_details 'Flack, 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.023(17)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0276
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         1673
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001620
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo) + (0.025Fo)^2^]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0468
_refine_ls_wR_factor_gt          0.0380
_refine_ls_wR_factor_ref         0.0380
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              -14
_reflns_number_gt                1673
_reflns_number_total             3294
_reflns_threshold_expression     I>2.50u(I)
_cod_data_source_file            b506180f.txt
_cod_data_source_block           '[tBuNON]UI3Li(THF)2'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_refinement_disorder_assembly' tag replaced with
'_atom_site_disorder_assembly'.

'_atom_site_refinement_disorder_group'
tag replaced with '_atom_site_disorder_group'.

Automatic conversion script
Id: cif_correct_tags 1383 2010-08-28 14:59:44Z saulius 

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 n 1 '
_cod_original_formula_sum        ' C20 H46 I3 Li1 N2 O3 Si2 U1 '
_cod_database_code               7008708