Heterobi- and Trimetallic Cerium(IV) tert-Butoxides with Mono-, Di-, and Trivalent Metals (M= K(I), Ge(II), Sn(II), Pb(II), Al(III), Fe(III))
Johannes Schläfer; Stefan Stucky; Wieland Tyrra; Sanjay Mathur; Inorganic Chemistry 52 (2013) 4002–4010; doi:10.1021/ic400030j

data_4334365
_publ_section_title
;
 Heterobi- and Trimetallic Cerium(IV) tert-Butoxides with Mono-, Di-, and
 Trivalent Metals (M= K(I), Ge(II), Sn(II), Pb(II), Al(III), Fe(III))
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4002
_journal_page_last               4010
_journal_paper_doi               10.1021/ic400030j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C29 H54 Ce Mo O11 Sn'
_chemical_formula_sum            'C29 H54 Ce Mo O11 Sn'
_chemical_formula_weight         933.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-09-05 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.761(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.530(4)
_cell_length_b                   10.2424(11)
_cell_length_c                   20.544(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.04
_cell_volume                     4195.9(13)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'IPDS II (Stoe & Cie)'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1217
_diffrn_reflns_av_sigmaI/netI    0.2829
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16849
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.996
_exptl_absorpt_correction_T_max  0.9191
_exptl_absorpt_correction_T_min  0.4463
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The absorption correction (X-RED; Stoe & Cie, 2001)
was preformed after optimizing the crystal shape
using X-SHAPE (Stoe & Cie, 1999).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       plate
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.735
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.735
_refine_ls_R_factor_all          0.2129
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                2003
_reflns_number_total             6734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400030j_si_002_9.cif
_cod_data_source_block           12
_cod_original_cell_volume        4196.0(12)
_cod_database_code               4334365