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_7033342
_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         '2(C64 H80 N5 U), 2(C5 H12), C5 H10'
_chemical_formula_sum            'C143 H194 N10 U2'
_chemical_formula_weight         2529.14
_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'
_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                96.427(2)
_cell_angle_beta                 103.920(2)
_cell_angle_gamma                112.905(2)
_cell_formula_units_Z            1
_cell_length_a                   12.7236(15)
_cell_length_b                   13.1198(16)
_cell_length_c                   21.535(3)
_cell_measurement_temperature    187(2)
_cell_volume                     3128.1(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      187(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12729
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    2.639
_exptl_absorpt_correction_T_max  0.9491
_exptl_absorpt_correction_T_min  0.8368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinabs (Bruker)'
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1306
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.583
_refine_diff_density_min         -2.615
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         8818
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0962P)^2^+12.2591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                8048
_reflns_number_total             8818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02422b2.cif
_cod_data_source_block           2-bipy
_cod_depositor_comments
'Adding full bibliography for 7033341--7033344.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7033342