An Alkali Metal-Capped Cerium(IV) Imido Complex.
Solola, Lukman A.; Zabula, Alexander V.; Dorfner, Walter L.; Manor, Brian C.; Carroll, Patrick J.; Schelter, Eric J.; Journal of the American Chemical Society 138 (2016) 6928–6931; doi:10.1021/jacs.6b03293

data_4130420
_publ_section_title
;
 An Alkali Metal-Capped Cerium(IV) Imido Complex.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6928
_journal_page_last               6931
_journal_paper_doi               10.1021/jacs.6b03293
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C37 H59 Ce N5 O3 Si2'
_chemical_formula_sum            'C37 H59 Ce N5 O3 Si2'
_chemical_formula_weight         818.19
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-11-19
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.0840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.4376(8)
_cell_length_b                   13.3371(4)
_cell_length_c                   19.0763(5)
_cell_measurement_reflns_used    9411
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.91
_cell_volume                     7997.0(4)
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            206175
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_min         1.296
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_T_max  0.745553
_exptl_absorpt_correction_T_min  0.627787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       prism
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_refine_diff_density_max         2.044
_refine_diff_density_min         -1.392
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         18446
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+19.4689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                13491
_reflns_number_total             18446
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b03293_si_002.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
;

2020-07-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(C37 H59 Ce N5 O3 Si2)'
_cod_original_formula_sum        'C74 H118 Ce2 N10 O6 Si4'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     1636.38
_cod_database_code               4130420