Radical Reductive Elimination from Tetrabenzyluranium Mediated by an Iminoquinone Ligand
Matson, Ellen M.; Franke, Sebastian M.; Anderson, Nickolas H.; Cook, Timothy D.; Fanwick, Phillip E.; Bart, Suzanne C.; Organometallics 33 (2014) 1964–; doi:10.1021/om4012104

data_4082954
_publ_section_title
;
 Radical Reductive Elimination from Tetrabenzyluranium Mediated by an
 Iminoquinone Ligand
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1964
_journal_paper_doi               10.1021/om4012104
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C34 H53 I3 N1 O3 U1,C4 H8 O1'
_chemical_formula_sum            'C38 H61 I3 N O4 U'
_chemical_formula_weight         1214.66
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.594(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1652(3)
_cell_length_b                   11.1044(3)
_cell_length_c                   35.4297(10)
_cell_measurement_reflns_used    33999
_cell_measurement_temperature    150.00(2)
_cell_measurement_theta_max      68
_cell_measurement_theta_min      2
_cell_volume                     4388.2(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 2003)
;
_computing_publication_material  'SHELX97(Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_structure_solution
;
 PATTY (DIRDIF, Beurskins, 2008)
;
_diffrn_ambient_temperature      150.00(2)
_diffrn_measured_fraction_theta_full 0.9780
_diffrn_measured_fraction_theta_max 0.9780
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_type           CU-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            33999
_diffrn_reflns_theta_full        68.4
_diffrn_reflns_theta_max         68.38
_diffrn_reflns_theta_min         2.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    27.250
_exptl_absorpt_correction_T_max  0.1130
_exptl_absorpt_correction_T_min  0.0726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2316
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.85
_refine_diff_density_min         -3.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7882
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0908P)^2^+18.0363P] where P=(Fo^2^+2Fc^2^)/3 '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.130
_refine_ls_wR_factor_ref         0.131
_reflns_number_gt                7628
_reflns_number_total             7882
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            om4012104_si_002.cif
_cod_data_source_block           EMM44
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4082952--4082954.cif.
;
_cod_original_formula_sum        'C38 H61 I3 N1 O4 U1'
_cod_database_code               4082954