A quasilinear hydrazone-based mononuclear dysprosium compound with C4v symmetry exhibiting field-induced complex magnetic relaxation
Chen, Peiqiong; Sun, Xiao; Guo, Xuefeng; Liu, Dan; Liu, Hou-Ting; Lu, Jing; Tian, Haiquan; New Journal of Chemistry 45 (2021) 21708–21715; doi:10.1039/D1NJ04620A

data_7061026
_publ_section_title
;
 A quasilinear hydrazone-based mononuclear dysprosium compound with C4v
 symmetry exhibiting field-induced complex magnetic relaxation
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21708
_journal_page_last               21715
_journal_paper_doi               10.1039/D1NJ04620A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C26 H20 Dy N13 O3 S3, 2(C H4 O)'
_chemical_formula_sum            'C28 H28 Dy N13 O5 S3'
_chemical_formula_weight         885.30
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-24 deposited with the CCDC.	2021-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.7368(5)
_cell_length_b                   17.5335(7)
_cell_length_c                   31.0162(12)
_cell_measurement_reflns_used    9072
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.30
_cell_volume                     7470.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            36286
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.016
_diffrn_reflns_theta_max         25.016
_diffrn_reflns_theta_min         1.313
_exptl_absorpt_coefficient_mu    2.212
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       block
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.626
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.626
_refine_ls_R_factor_all          0.0594
_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^)+(0.1251P)^2^+94.9533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4664
_reflns_number_total             6604
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj04620a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7061026.cif.'
_cod_database_code               7061026
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.826
_shelx_estimated_absorpt_t_max   0.861
_shelx_res_checksum              97205
_shelx_fab_checksum              82943