Apparently improved energy barrier of Dy(iii) SMMs by adopting the bridging bipyrimidine ligand
Hu, Peng; Ding, Manman; Gao, Xinpeng; Zhu, Aixin; Xiao, Fengping; Cao, Jiangfei; Zhang, Yiquan; CrystEngComm 26 (2024) 4657–4668; doi:10.1039/D4CE00436A

data_7249089
_publ_section_title
;
 Apparently improved energy barrier of Dy(iii) SMMs by adopting the
 bridging bipyrimidine ligand
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              4657
_journal_page_last               4668
_journal_paper_doi               10.1039/D4CE00436A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C27 H24 Dy F9 N2 O6'
_chemical_formula_weight         805.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-06-15 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.3960(10)
_cell_angle_beta                 106.0090(10)
_cell_angle_gamma                116.3480(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8160(14)
_cell_length_b                   12.1181(14)
_cell_length_c                   13.2915(15)
_cell_measurement_reflns_used    10784
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      2.41
_cell_measurement_theta_min      27.28
_cell_volume                     1620.7(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11745
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.012
_diffrn_reflns_theta_max         25.012
_diffrn_reflns_theta_min         1.897
_exptl_absorpt_coefficient_mu    2.397
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_description       block
_exptl_crystal_F_000             790
_refine_diff_density_max         1.436
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         5650
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0623P)^2^+0.7350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5149
_reflns_number_total             5650
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00436a2.cif
_cod_data_source_block           dy
_cod_depositor_comments
'Adding full bibliography for 7249087--7249094.cif.'
_cod_database_code               7249089
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              41760
_shelx_hkl_checksum              52794