Diamido-Ether Uranium(IV) Alkyl Complexes as Single-Component Ethylene Polymerization Catalysts
Hayes, Cassandra E.; Leznoff, Daniel B.; Organometallics 29 (2010) 767–; doi:10.1021/om900546p

data_4067256
_publ_section_title
;
 Diamido-Ether Uranium(IV) Alkyl Complexes as Single-Component Ethylene
 Polymerization Catalysts
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              767
_journal_paper_doi               10.1021/om900546p
_journal_volume                  29
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C38 H97 N4 O2 Si8 U2'
_chemical_formula_sum            'C38 H97 N4 O2 Si8 U2'
_chemical_formula_weight         1343
_chemical_name_systematic        ?
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 117.865(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.254(6)
_cell_length_b                   26.606(15)
_cell_length_c                   11.419(6)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      2.19
_cell_volume                     3023(3)
_computing_cell_refinement       'Bruker SMART APEX II'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SMART APEX II'
_computing_molecular_graphics
;
ORTEP 3 
;
_computing_publication_material
;
CRYSTALS (Betteridge et al., 2003) 
;
_computing_structure_refinement
;
CRYSTALS (Betteridge et al., 2003) 
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34954
_diffrn_reflns_theta_full        27.071
_diffrn_reflns_theta_max         28.495
_diffrn_reflns_theta_min         2.017
_exptl_absorpt_coefficient_mu    5.540
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4031
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             1330.923
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.36
_refine_diff_density_min         -1.27
_refine_ls_abs_structure_details 'Flack (1983), 6654 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.305(9)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1596
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         10936
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.024509
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.02P)^2^] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0666
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0548
_reflns_limit_h_max              13
_reflns_limit_h_min              -15
_reflns_limit_k_max              34
_reflns_limit_k_min              -34
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                11405
_reflns_number_total             14034
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.95
_oxford_diffrn_Wilson_scale      310.22
_oxford_refine_ls_r_factor_ref   0.0469
_oxford_refine_ls_scale          0.06754(8)
_oxford_reflns_number_all        14034
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            om900546p_si_002.cif
_cod_data_source_block           '[tBuNON]U[CH(SiMe3)2]2'
_cod_depositor_comments
;
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_database_code               4067256