Cerium(IV) Imido Complexes: Structural, Computational, and Reactivity Studies.
Solola, Lukman A.; Zabula, Alexander V.; Dorfner, Walter L.; Manor, Brian C.; Carroll, Patrick J.; Schelter, Eric J.; Journal of the American Chemical Society 139 (2017) 2435–2442; doi:10.1021/jacs.6b12369

data_4125797
_publ_section_title
;
 Cerium(IV) Imido Complexes: Structural, Computational, and Reactivity
 Studies.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2435
_journal_page_last               2442
_journal_paper_doi               10.1021/jacs.6b12369
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C132 H180 Ce4 N16 O16 Rb4, 8(C4 H8 O)'
_chemical_formula_sum            'C164 H244 Ce4 N16 O24 Rb4'
_chemical_formula_weight         3726.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2016-05-15
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2016.05.11 svn.r3296 for OlexSys, GUI svn.r5177)
;
_cell_angle_alpha                75.561(2)
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_cell_angle_gamma                70.556(2)
_cell_formula_units_Z            2
_cell_length_a                   18.8613(6)
_cell_length_b                   19.5186(7)
_cell_length_c                   25.8496(8)
_cell_measurement_reflns_used    9615
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.36
_cell_volume                     8396.9(5)
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_diffrn_ambient_temperature      100
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_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_source                   'sealed tube'
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_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            yellow
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_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0593P)^2^+7.6663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             37735
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b12369_si_002.cif
_cod_data_source_block           Coumpound_5
_cod_database_code               4125797