Reactivity of U3+Metallocene Allyl Complexes Leads to a Nanometer-Sized Uranium Carbonate, [(C5Me5)2U]6(μ-κ1:κ2-CO3)6
Webster, Christopher L.; Ziller, Joseph W.; Evans, William J.; Organometallics 32 (2013) 4820–; doi:10.1021/om400526h

data_4081303
_publ_section_title
;
 Reactivity of U3+Metallocene Allyl Complexes Leads to a Nanometer-Sized
 Uranium Carbonate, [(C5Me5)2U]6(\m-\k1:\k2-CO3)6
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4820
_journal_paper_doi               10.1021/om400526h
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C22 H30 U'
_chemical_formula_weight         532.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 98.8404(5)
_cell_angle_gamma                90.4651(5)
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_cell_length_a                   8.8131(4)
_cell_length_b                   14.2385(6)
_cell_length_c                   16.0147(6)
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_cell_measurement_temperature    83(2)
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      2.28
_cell_volume                     1899.52(14)
_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      83(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.916
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22727
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.77
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    8.544
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.1173
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.44
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_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.217
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         9062
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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^)+(0.0204P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0375
_refine_ls_wR_factor_ref         0.0396
_reflns_number_gt                7753
_reflns_number_total             9062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400526h_si_002.cif
_cod_data_source_block           clw53
_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 2.4.2 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 'not_measured' 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      P-1
_cod_database_code               4081303