Tuning the Valence of the Cerium Center in (Na)phthalocyaninato and Porphyrinato Cerium Double-Deckers by Changing the Nature of the Tetrapyrrole Ligands
Yongzhong Bian; Jianzhuang Jiang; Ye Tao; Michael T. M. Choi; Renjie Li; Anthony C. H. Ng; Peihua Zhu; Na Pan; Xuan Sun; Dennis P. Arnold; Zhong-Yuan Zhou; Hung-Wing Li; Thomas C. W. Mak; Dennis K. P. Ng; Journal of the American Chemical Society 125 (2003) 12257–12267; doi:10.1021/ja036017+

data_4114229
_publ_section_title
;
 Tuning the Valence of the Cerium Center in (Na)phthalocyaninato and
 Porphyrinato Cerium Double-Deckers by Changing the Nature of the
 Tetrapyrrole Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12257
_journal_page_last               12267
_journal_paper_doi               10.1021/ja036017+
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C87 H74 Ce N12'
_chemical_formula_weight         1427.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.048(7)
_cell_length_b                   10.888(2)
_cell_length_c                   26.642(6)
_cell_measurement_temperature    293(2)
_cell_volume                     8426(3)
_computing_cell_refinement       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_collection       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_reduction        'BRUKER SMART CCD DIFFRACTOMETER'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA SCAN'
_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  0.1634
_diffrn_reflns_av_sigmaI/netI    0.1236
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40613
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.6443
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.161
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.0135(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6780
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1443
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1453P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2022
_refine_ls_wR_factor_ref         0.2634
_reflns_number_gt                3721
_reflns_number_total             6780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0360172Bsi20030508_103457.cif
_cod_data_source_block           Ce(Nc)(OEP)
_cod_database_code               4114229