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_4114228
_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            'C73.5 H44 Ce Cl3 N16 O'
_chemical_formula_weight         1413.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                95.64(3)
_cell_angle_beta                 105.44(3)
_cell_angle_gamma                98.36(3)
_cell_formula_units_Z            2
_cell_length_a                   12.889(3)
_cell_length_b                   13.984(3)
_cell_length_c                   18.305(4)
_cell_measurement_reflns_used    IP
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     3113.8(14)
_computing_cell_refinement       BIOTEX
_computing_data_collection       BIOTEX
_computing_data_reduction        BIOTEX
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measurement_device       'RIGAKU RAX-IIC'
_diffrn_measurement_method       IP
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'ROTATION ANODE'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9842
_diffrn_reflns_theta_max         25.53
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  1.012
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   ABSCOR
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0106(8)
_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_all   1.214
_refine_ls_goodness_of_fit_obs   1.199
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         9801
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      2.753
_refine_ls_restrained_S_obs      2.808
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_obs          0.0577
_refine_ls_shift/esd_max         0.011
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1789
_refine_ls_wR_factor_obs         0.1724
_reflns_number_observed          9330
_reflns_number_total             9801
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja0360172Bsi20030508_103419.cif
_cod_data_source_block           Ce(Pc)(TPyP)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3113.8(11)
_cod_original_formula_sum        'C73.50 H44 Ce Cl3 N16 O'
_cod_database_code               4114228