Mixed transition metal-lanthanide complexes at high oxidation states: heteronuclear CeIVMnIV clusters.
Tasiopoulos, Anastasios J.; Milligan, Jr, Paul L; Abboud, Khalil A.; O'Brien, Ted A; Christou, George; Inorganic chemistry 46 (2007) 9678–9691; doi:10.1021/ic700994p

data_4339671
_publ_section_title
;
 Mixed transition metal-lanthanide complexes at high oxidation states:
 heteronuclear CeIVMnIV clusters.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9678
_journal_page_last               9691
_journal_paper_doi               10.1021/ic700994p
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C31 H46.5 Ce3 Mn2 N6.5 O34.5'
_chemical_formula_weight         1592.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.3760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4824(10)
_cell_length_b                   15.4400(8)
_cell_length_c                   18.8592(10)
_cell_measurement_temperature    173(2)
_cell_volume                     5213.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45711
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    3.144
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3112
_refine_diff_density_max         2.383
_refine_diff_density_min         -2.315
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         11826
_refine_ls_number_restraints     347
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0411P)^2^+37.3852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                8586
_reflns_number_total             11826
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700994p-file008.cif
_cod_data_source_block           ts47
_cod_original_formula_sum        'C31 H46.50 Ce3 Mn2 N6.50 O34.50'
_cod_database_code               4339671