Ferromagnetic coupling between 4f- and delocalized π-radical spins in mixed (phthalocyaninato)(porphyrinato) rare earth double-decker SMMs
Yang, Liguo; Wang, Xin; Zhu, Mengliang; Xiao, Tongtong; Ouyang, Zhongwen; Bian, Yongzhong; Wang, Zhenxing; Jiang, Jianzhuang; Inorganic Chemistry Frontiers 6 (2019) 2142–; doi:10.1039/C9QI00595A

data_4350067
_publ_section_title
;
 Ferromagnetic coupling between 4f- and delocalized \p-radical spins in
 mixed (phthalocyaninato)(porphyrinato) rare earth double-decker SMMs
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              2142
_journal_paper_doi               10.1039/C9QI00595A
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C152 H52 Cl0 N12 O0 Tb'
_chemical_formula_weight         2204.97
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc22c2sb
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-05-20 deposited with the CCDC.	2019-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   37.4445(4)
_cell_length_b                   37.4445(4)
_cell_length_c                   42.9264(5)
_cell_measurement_reflns_used    22720
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      2.96
_cell_volume                     52123.2(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            132254
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.847
_exptl_absorpt_coefficient_mu    0.670
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             20034
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.9672
_refine_diff_density_max         1.801
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.815
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1488
_refine_ls_number_reflns         22720
_refine_ls_number_restraints     1108
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.2129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16385
_reflns_number_total             22720
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qi00595a2.cif
_cod_data_source_block           130608b_sq
_cod_original_cell_volume        52123.2(13)
_cod_database_code               4350067
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.924
_shelx_estimated_absorpt_t_max   0.961
_shelx_res_checksum              49718
_shelx_hkl_checksum              14303
_shelx_fab_checksum              65024