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_4067255
_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_formula_moiety         'C42 H52 N2 O1 U1'
_chemical_formula_sum            'C42 H52 N2 O U'
_chemical_formula_weight         838.92
_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
_cell_angle_alpha                79.476(3)
_cell_angle_beta                 78.511(3)
_cell_angle_gamma                73.126(3)
_cell_formula_units_Z            4
_cell_length_a                   12.632(2)
_cell_length_b                   17.049(3)
_cell_length_c                   19.903(4)
_cell_measurement_reflns_used    7647
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.60
_cell_measurement_theta_min      2.31
_cell_volume                     3983.9(12)
_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 0.909
_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  0.128
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46591
_diffrn_reflns_theta_full        25.658
_diffrn_reflns_theta_max         28.509
_diffrn_reflns_theta_min         1.705
_exptl_absorpt_coefficient_mu    4.105
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4324
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.76
_refine_diff_density_min         -1.13
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.2618
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         6923
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2002
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.000555
_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         0.1152
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0523
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              22
_reflns_limit_k_min              -21
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                7836
_reflns_number_total             18354
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.55
_oxford_diffrn_Wilson_scale      393.37
_oxford_refine_ls_r_factor_ref   0.0566
_oxford_refine_ls_scale          0.06873(9)
_oxford_reflns_number_all        18354
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            om900546p_si_002.cif
_cod_data_source_block           '[dippNCOCN]UBn2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        3983.9(13)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C42 H52 N2 O1 U1'
_cod_database_code               4067255