Synthesis and CO2Insertion Reactivity of Allyluranium Metallocene Complexes
Webster, Christopher L.; Ziller, Joseph W.; Evans, William J.; Organometallics 31 (2012) 7191–; doi:10.1021/om3007536

data_4079448
_publ_contact_author
; 
Professor William J. Evans
Department of Chemistry
1102 Natural Sciences II
University of California, Irvine
Irvine, CA 92697-2025
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_publ_section_title
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 Synthesis and CO2Insertion Reactivity of Allyluranium Metallocene
 Complexes
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_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              7191
_journal_paper_doi               10.1021/om3007536
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C24 H37 Cl U'
_chemical_formula_weight         599.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_atom_sites_solution_hydrogens   geom
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_cell_length_a                   8.4590(8)
_cell_length_b                   17.0606(16)
_cell_length_c                   16.0282(15)
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_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.72
_cell_volume                     2267.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25362
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    7.281
_exptl_absorpt_correction_T_max  0.3925
_exptl_absorpt_correction_T_min  0.1710
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0281
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+2.3167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0527
_reflns_number_gt                4643
_reflns_number_total             5317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3007536_si_003.cif
_cod_data_source_block           clw12
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4079448