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_7249092
_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            'C38 H30 F18 Gd2 N4 O12'
_chemical_formula_weight         1391.16
_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
_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
_cell_angle_beta                 113.398(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6945(7)
_cell_length_b                   13.1470(7)
_cell_length_c                   16.7459(7)
_cell_measurement_reflns_used    11681
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      2.38
_cell_measurement_theta_min      27.57
_cell_volume                     2565.0(2)
_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
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71067
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_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18193
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.038
_exptl_absorpt_coefficient_mu    2.686
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_refine_diff_density_max         1.165
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4512
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0265P)^2^+6.3745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4029
_reflns_number_total             4512
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00436a2.cif
_cod_data_source_block           gd
_cod_depositor_comments
'Adding full bibliography for 7249087--7249094.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7249092
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              39301
_shelx_hkl_checksum              31659