Dinuclear single-molecule magnets with porphyrin-phthalocyanine mixed triple-decker ligand systems giving SAP and SP coordination polyhedra
Shohei Sakaue; Akira Fuyuhiro; Takamitsu Fukuda; Naoto Ishikawa; Chem.Commun. 48 (2012) 5337–; doi:10.1039/c2cc31125a

data_7107720
_publ_section_title
;
 Dinuclear single-molecule magnets with porphyrin-phthalocyanine mixed
 triple-decker ligand systems giving SAP and SP coordination polyhedra
;
_journal_name_full               Chem.Commun.
_journal_page_first              5337
_journal_paper_doi               10.1039/c2cc31125a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C128 H68 Cl4 N20 O4 Tb2'
_chemical_formula_sum            'C128 H68 Cl4 N20 O4 Tb2'
_chemical_formula_weight         2409.74
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      85
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   20.2591(7)
_cell_length_b                   20.2591(7)
_cell_length_c                   12.8252(4)
_cell_measurement_reflns_used    13126
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.02
_cell_volume                     5263.9(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS VII'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            68247
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.500
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2412.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.170
_refine_diff_density_min         -3.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     377
_refine_ls_number_reflns         6053
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0636P)^2^+32.6161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                5945
_reflns_number_total             6053
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2cc31125a.txt
_cod_data_source_block           Tb2Pc2MeOTPP-3-3
_cod_original_cell_volume        5263.8(3)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               7107720