Radical anionic versus neutral 2,2'-bipyridyl coordination in uranium complexes supported by amide and ketimide ligands.
Diaconescu, Paula L.; Cummins, Christopher C.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 2676–2683; doi:10.1039/c4dt02422b

data_7033344
_publ_section_title
;
 Radical anionic versus neutral 2,2'-bipyridyl coordination in uranium
 complexes supported by amide and ketimide ligands.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2676
_journal_page_last               2683
_journal_paper_doi               10.1039/c4dt02422b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C52 H68 I N5 U'
_chemical_formula_sum            'C52 H68 I N5 U'
_chemical_formula_weight         1128.04
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-06-19 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.038(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.987(3)
_cell_length_b                   21.245(4)
_cell_length_c                   19.761(4)
_cell_measurement_temperature    183(2)
_cell_volume                     5411.2(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21176
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    3.605
_exptl_absorpt_correction_T_max  0.4318
_exptl_absorpt_correction_T_min  0.3489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinabs (Bruker)'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_platon_squeeze_details
;
;
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+2.6683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                6655
_reflns_number_total             7764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02422b2.cif
_cod_data_source_block           3-I-bipy
_cod_depositor_comments
'Adding full bibliography for 7033341--7033344.cif.'
_cod_original_cell_volume        5410.9(18)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7033344