Synthesis, Electrochemistry, and Reactivity of Cerium(III/IV) Methylene-Bis-Phenolate Complexes
Brian D. Mahoney; Nicholas A. Piro; Patrick J. Carroll; Eric J. Schelter; Inorganic Chemistry 52 (2013) 5970–5977; doi:10.1021/ic400202r

data_4334881
_publ_section_title
;
 Synthesis, Electrochemistry, and Reactivity of Cerium(III/IV)
 Methylene-Bis-Phenolate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5970
_journal_page_last               5977
_journal_paper_doi               10.1021/ic400202r
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C62 H92 Br Ce Li O8'
_chemical_formula_weight         1192.33
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.538(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.7261(10)
_cell_length_b                   22.5237(7)
_cell_length_c                   22.7523(7)
_cell_measurement_temperature    143(1)
_cell_volume                     12548.7(8)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(1)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            196304
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             4992
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.590
_refine_diff_density_min         -2.154
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         14458
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+51.7149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                10206
_reflns_number_total             14458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400202r_si_002_5.cif
_cod_data_source_block           4
_cod_original_cell_volume        12548.7(7)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               4334881