Isolation of a uranium(iii) benzophenone ketyl radical that displays redox-active ligand behaviour.
Matson, Ellen M.; Kiernicki, John J.; Anderson, Nickolas H.; Fanwick, Phillip E.; Bart, Suzanne C.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 17885–17888; doi:10.1039/c4dt01636j

data_7031741
_publ_section_title
;
 Isolation of a uranium(iii) benzophenone ketyl radical that displays
 redox-active ligand behaviour.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17885
_journal_page_last               17888
_journal_paper_doi               10.1039/c4dt01636j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C43 H54 B2 N12 O1 U1,0.5(C7 H7)'
_chemical_formula_sum            'C46.5 H57.5 B2 N12 O U'
_chemical_formula_weight         1060.21
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                72.590(5)
_cell_angle_beta                 86.210(5)
_cell_angle_gamma                67.426(4)
_cell_formula_units_Z            2
_cell_length_a                   11.0395(8)
_cell_length_b                   13.5231(9)
_cell_length_c                   17.6638(18)
_cell_measurement_reflns_used    36165
_cell_measurement_temperature    150.00(2)
_cell_measurement_theta_max      72
_cell_measurement_theta_min      3
_cell_volume                     2319.9(3)
_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 0.9590
_diffrn_measured_fraction_theta_max 0.9590
_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  0.0840
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36165
_diffrn_reflns_theta_full        65.0
_diffrn_reflns_theta_max         64.99
_diffrn_reflns_theta_min         3.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.232
_exptl_absorpt_correction_T_max  0.6641
_exptl_absorpt_correction_T_min  0.5359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
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_refine_diff_density_max         4.81
_refine_diff_density_min         -2.15
_refine_ls_d_res_high            0.85
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         7556
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_gt           0.068
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.1558P)^2^+2.2566P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.179
_refine_ls_wR_factor_ref         0.180
_reflns_number_gt                7371
_reflns_number_total             7556
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            c4dt01636j2.cif
_cod_data_source_block           EMM63
_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/RSC/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 7031741.cif.
;
_cod_original_formula_sum        'C46.50 H57.50 B2 N12 O1 U1'
_cod_database_code               7031741