Ferrocene-Decorated (Phthalocyaninato)(Porphyrinato) Double- and Triple-Decker Rare Earth Complexes: Synthesis, Structure, and Electrochemical Properties
Peihua Zhu; Xiuwen Zhang; Hailong Wang; Yuexing Zhang; Yongzhong Bian; Jianzhuang Jiang; Inorganic Chemistry 51 (2012) 5651–5659; doi:10.1021/ic202613r

data_4329174
_publ_contact_author_address
; 
Department of Chemistry, University of
 Science and Technology Beijing, Beijing 
100083, China 
;
_publ_contact_author_name        'Jianzhuang Jiang'
_publ_section_title
;
 Ferrocene-Decorated (Phthalocyaninato)(Porphyrinato) Double- and
 Triple-Decker Rare Earth Complexes: Synthesis, Structure, and
 Electrochemical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5651
_journal_page_last               5659
_journal_paper_doi               10.1021/ic202613r
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C75 H51 Cl3 Fe2 Lu N12 O'
_chemical_formula_weight         1529.25
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
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_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                 101.4450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.4185(3)
_cell_length_b                   18.8442(3)
_cell_length_c                   17.3971(2)
_cell_measurement_reflns_used    10703
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      63.80
_cell_measurement_theta_min      3.11
_cell_volume                     6239.47(16)
_computing_cell_refinement
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Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) 
(compiled Aug 27 2010,11:50:40) 
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) 
(compiled Aug 27 2010,11:50:40) 
;
_computing_data_reduction
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) 
(compiled Aug 27 2010,11:50:40) 
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18946
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         3.50
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.262
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) 
(compiled Aug 27 2010,11:50:40) 
empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       block
_exptl_crystal_F_000             3044
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.984
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         9211
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0585
_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^)+(0.1026P)^2^+31.3964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1781
_reflns_number_gt                7618
_reflns_number_total             9211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202613r_si_002_1.cif
_cod_data_source_block           2
_cod_original_sg_symbol_Hall     '-P 2yc '
_cod_database_code               4329174