Regulating the magnetic dynamics of mononuclear β-diketone Dy(iii) single-molecule magnets through the substitution effect on capping N-donor coligands.
Xi, Jing; Ma, Xiufang; Cen, Peipei; Wu, Yuewei; Zhang, Yi-Quan; Guo, Yan; Yang, Jinhui; Chen, Lei; Liu, Xiangyu; Dalton transactions (Cambridge, England : 2003) 50 (2021) 2102–2111; doi:10.1039/d0dt03780j

data_7706392
_publ_section_title
;
 Regulating the magnetic dynamics of mononuclear \b-diketone Dy(iii)
 single-molecule magnets through the substitution effect on capping
 N-donor coligands.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2102
_journal_page_last               2111
_journal_paper_doi               10.1039/d0dt03780j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C54 H36 Dy F9 N2 O6'
_chemical_formula_weight         1142.35
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-06 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2733(19)
_cell_length_b                   11.7442(10)
_cell_length_c                   19.7019(18)
_cell_measurement_reflns_used    9324
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      2.65
_cell_volume                     4690.9(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_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  0.0254
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47951
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_min         2.004
_exptl_absorpt_coefficient_mu    1.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_description       block
_exptl_crystal_F_000             2276
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.7459
_exptl_transmission_factor_min   0.6529
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
; 
 Flack x determined using 4796 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.003(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         12358
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0070P)^2^+1.1805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0452
_reflns_Friedel_coverage         0.842
_reflns_Friedel_fraction_full    0.951
_reflns_Friedel_fraction_max     0.882
_reflns_number_gt                11382
_reflns_number_total             12358
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03780j2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7706390--7706394.cif.'
_cod_database_code               7706392
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.729
_shelx_estimated_absorpt_t_max   0.824
_shelx_res_checksum              24749