Electronic structure studies reveal 4f/5d mixing and its effect on bonding characteristics in Ce-imido and -oxo complexes
Moreau, Liane M.; Lapsheva, Ekaterina; Amaro-Estrada, Jorge I.; Gau, Michael R.; Carroll, Patrick J.; Manor, Brian C.; Qiao, Yusen; Yang, Qiaomu; Lukens, Wayne W.; Sokaras, Dimosthenis; Schelter, Eric J.; Maron, Laurent; Booth, Corwin H.; Chemical Science  (2022) –; doi:10.1039/D1SC06623D

data_1566112
_publ_section_title
;
 Electronic structure studies reveal 4f/5d mixing and its effect on
 bonding characteristics in Ce-imido and -oxo complexes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC06623D
_journal_year                    2022
_chemical_formula_moiety         'C132 H180 Ce4 K4 N16 O16, 6(C4 H8 O)'
_chemical_formula_sum            'C156 H228 Ce4 K4 N16 O22'
_chemical_formula_weight         3396.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2016-12-06
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2021-03-18 deposited with the CCDC.	2022-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                75.817(4)
_cell_angle_beta                 71.717(4)
_cell_angle_gamma                70.697(4)
_cell_formula_units_Z            2
_cell_length_a                   18.7496(15)
_cell_length_b                   19.4808(15)
_cell_length_c                   25.7609(18)
_cell_measurement_reflns_used    9531
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.20
_cell_volume                     8326.6(11)
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            281218
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_min         1.122
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS v2012/1'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       block
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.007
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1875
_refine_ls_number_reflns         38048
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+6.2245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                30975
_reflns_number_total             38048
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc06623d2.cif
_cod_data_source_block           40036
_cod_database_code               1566112