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_7249087
_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 F9 Gd N2 O6'
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_space_group_crystal_system      triclinic
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_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                90.144(2)
_cell_angle_beta                 106.205(2)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      2.40
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_cell_volume                     1625.2(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_full        25.014
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_min         2.956
_exptl_absorpt_coefficient_mu    2.132
_exptl_crystal_density_diffrn    1.636
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_exptl_transmission_factor_max   0
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0341
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+3.3771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                5239
_reflns_number_total             5699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00436a2.cif
_cod_data_source_block           mo_180804a_0m
_cod_depositor_comments
'Adding full bibliography for 7249087--7249094.cif.'
_cod_database_code               7249087
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              1807
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