Accessing relatively electron poor cerium(iv) hydrazido complexes by lithium cation promoted ligand reduction.
Levin, Jessica R.; Cheisson, Thibault; Carroll, Patrick J.; Schelter, Eric J.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 15249–15258; doi:10.1039/c6dt03154d

data_7040495
_publ_section_title
;
 Accessing relatively electron poor cerium(iv) hydrazido complexes by
 lithium cation promoted ligand reduction.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15249
_journal_page_last               15258
_journal_paper_doi               10.1039/c6dt03154d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C64 H72 Ce Cl8 Li4 N8 O4'
_chemical_formula_weight         1468.78
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-08-06 deposited with the CCDC.
2016-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.464(2)
_cell_angle_beta                 92.957(2)
_cell_angle_gamma                90.456(2)
_cell_formula_units_Z            4
_cell_length_a                   14.7988(5)
_cell_length_b                   20.7565(7)
_cell_length_c                   22.4945(8)
_cell_measurement_temperature    100(1)
_cell_volume                     6900.0(4)
_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      100(1)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            212076
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.652
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1720
_refine_ls_number_reflns         30906
_refine_ls_number_restraints     492
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0401P)^2^+31.3486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                27011
_reflns_number_total             30906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03154d2.cif
_cod_data_source_block           CMPD2
_cod_depositor_comments
'Adding full bibliography for 7040494--7040497.cif.'
_cod_original_sg_symbol_H-M      'P -1       '
_cod_database_code               7040495