Cerium tetrakis(diisopropylamide) – a useful precursor for cerium(IV) chemistry
David Schneider; Tatiana Spallek; Cacilia Maichle-Mossmer; Karl W. Tornroos; Reiner Anwander; Chem.Commun. 50 (2014) 14763–; doi:10.1039/C4cc06228K

data_7115982
_publ_section_title
;
 Cerium tetrakis(diisopropylamide) -- a useful precursor for cerium(IV)
 chemistry
;
_journal_name_full               Chem.Commun.
_journal_page_first              14763
_journal_paper_doi               10.1039/C4cc06228K
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C28 H64 Ce Li N4 O'
_chemical_formula_weight         619.89
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Heat-sensitive, Oxygen-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 95.5040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.2249(3)
_cell_length_b                   21.1556(4)
_cell_length_c                   21.2628(4)
_cell_measurement_reflns_used    9549
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.19
_cell_measurement_theta_min      5.711
_cell_volume                     6817.0(2)
_computing_cell_refinement       SAINT
_computing_data_collection       COSMO
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SMART APEX II DUO'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'Imus-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            239108
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.361
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  0.8294
_exptl_absorpt_correction_T_min  0.6816
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       block
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.221
_refine_diff_density_max         1.454
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         16918
_refine_ls_number_restraints     722
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+2.9871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14544
_reflns_number_total             16918
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc06228k2.cif
_cod_data_source_block           neuts175
_cod_database_code               7115982
_shelx_estimated_absorpt_t_min   0.624
_shelx_estimated_absorpt_t_max   0.753
_shelxl_version_number           2013-3
_shelx_res_checksum              87555