Magnetic interplay between two different lanthanides in a tris-phthalocyaninato complex: a viable synthetic route and detailed investigation in the bulk and on the surface
Yanhua Lan; Svetlana Klyatskaya; Mario Ruben; Olaf Fuhr; Wolfgang Wernsdorfer; Andrea Candini; Valdis Corradini; Alberto Lodi Rizzini; Umberto del Pennino; Filippo Troiani; Loic Joly; David Klar; Heiko Wende; Marco Affronte; Journal of Materials Chemistry C 3 (2015) 9794–9801; doi:10.1039/C5TC02011E

data_7234465
_publ_section_title
;
 Magnetic interplay between two different lanthanides in a
 tris-phthalocyaninato complex: a viable synthetic route and detailed
 investigation in the bulk and on the surface
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9794
_journal_page_last               9801
_journal_paper_doi               10.1039/C5TC02011E
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C144 H144 Dy N24 Tb, C6 H14'
_chemical_formula_sum            'C150 H158 Dy N24 Tb'
_chemical_formula_weight         2618.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 109.148(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.4588(6)
_cell_length_b                   20.8628(6)
_cell_length_c                   24.7745(7)
_cell_measurement_reflns_used    34820
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      1.99
_cell_volume                     12919.0(6)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      ' 160 frames, detector distance = 140 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_Laue_measured_fraction_full 0.912
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50953
_diffrn_reflns_point_group_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.702
_diffrn_reflns_theta_min         2.116
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.8905
_exptl_absorpt_correction_T_min  0.6723
_exptl_absorpt_correction_type   integration
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       plate
_exptl_crystal_F_000             5428
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.00056(3)
_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   0.849
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1533
_refine_ls_number_reflns         21335
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0502P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0961
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12466
_reflns_number_total             21335
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-9794.cif
_cod_data_source_block           SK450-2-3
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7234465
_shelxl_version_number           2013-2
_shelx_res_checksum              45546