Constructing Sandwich-Type Rare Earth Double-Decker Complexes with N-Confused Porphyrinato and Phthalocyaninato Ligands
Wei Cao; Hailong Wang; Xin Wang; Hung Kay Lee; Dennis K. P. Ng; Jianzhuang Jiang; Inorganic Chemistry 51 (2012) 9265–9272; doi:10.1021/ic300789j

data_4330157
_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
;
 Constructing Sandwich-Type Rare Earth Double-Decker Complexes with
 N-Confused Porphyrinato and Phthalocyaninato Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9265
_journal_page_last               9272
_journal_paper_doi               10.1021/ic300789j
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C94.5 H79.5 Cl7.5 Lu N12'
_chemical_formula_weight         1824.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 101.807(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.3137(6)
_cell_length_b                   17.2088(3)
_cell_length_c                   31.6031(7)
_cell_measurement_reflns_used    7334
_cell_measurement_temperature    120
_cell_measurement_theta_max      63.7687
_cell_measurement_theta_min      2.8810
_cell_volume                     16669.7(6)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) x-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28162
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    4.915
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
(compiled Oct 25 2010,18:11:34) 
empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             7432
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.728
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1020
_refine_ls_number_reflns         12320
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+44.8931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1634
_reflns_number_gt                8794
_reflns_number_total             12320
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300789j_si_002_4.cif
_cod_data_source_block           3
_cod_original_formula_sum        'C94.50 H79.50 Cl7.50 Lu N12'
_cod_database_code               4330157