Synthesis of a Terminal Ce(IV) Oxo Complex by Photolysis of a Ce(III) Nitrate Complex
Assefa, Mikiyas; Wu, Guang; Hayton, Trevor W.; Chem. Sci.  (2017) –; doi:10.1039/C7SC03715E

data_1547405
_publ_section_title
;
 Synthesis of a Terminal Ce(IV) Oxo Complex by Photolysis of a Ce(III)
 Nitrate Complex
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC03715E
_journal_year                    2017
_chemical_formula_sum            'C38.25 H86 Ce1.5 Li N5 O8.25 Si6'
_chemical_formula_weight         1133.78
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-18 deposited with the CCDC.
2017-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                89.555(5)
_cell_angle_beta                 89.167(5)
_cell_angle_gamma                84.713(5)
_cell_formula_units_Z            4
_cell_length_a                   15.060(2)
_cell_length_b                   15.339(3)
_cell_length_c                   25.158(4)
_cell_measurement_reflns_used    1681
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      1.33
_cell_volume                     5786.2(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_av_unetI/netI     0.1793
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41741
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         0.809
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2362
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.197
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1025
_refine_ls_number_reflns         19719
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_gt           0.0737
_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^)+(0.0622P)^2^+21.9334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1814
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10493
_reflns_number_total             19719
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc03715e2.cif
_cod_data_source_block           Complex_3
_cod_original_formula_sum        'C38.25 H86 Ce1.50 Li N5 O8.25 Si6'
_cod_database_code               1547405
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              14681