Strong intramolecular DyIII–DyIII magnetic couplings up to 15.00 cm−1 in phenoxyl-bridged dinuclear 4f complexes
Zhang, Wei; Xu, Shao-Min; Zhu, Zhao-Xia; Ru, Jing; Zhang, Yi-Quan; Yao, Min-Xia; New Journal of Chemistry 44 (2020) 2083–2090; doi:10.1039/C9NJ05971G

data_7059182
_publ_section_title
;
 Strong intramolecular DyIII--DyIII magnetic couplings up to 15.00
 cm&#x2212;1 in phenoxyl-bridged dinuclear 4f complexes
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2083
_journal_page_last               2090
_journal_paper_doi               10.1039/C9NJ05971G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C78 H66 N4 O16 Tb2'
_chemical_formula_weight         1633.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-09-11 deposited with the CCDC.	2019-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.066(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8664(14)
_cell_length_b                   22.8472(14)
_cell_length_c                   17.8442(12)
_cell_measurement_reflns_used    5494
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      2.90
_cell_volume                     7255.5(9)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20452
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.393
_diffrn_reflns_theta_min         2.902
_exptl_absorpt_coefficient_mu    2.003
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       block
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.375
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6565
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+9.3247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1267
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4395
_reflns_number_total             6565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05971g2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
;Adding full bibliography for 7059180--7059182.cif.

 Adding full bibliography for 7059180--7059182.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7059182
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.549
_shelx_estimated_absorpt_t_max   0.753
_shelx_res_checksum              69723