Electrostatic Potential Determined Magnetic Dynamics Observed in Two Mononuclear β-Diketone Dysprosium(III) Single-Molecule Magnets.
Cen, Pei-Pei; Zhang, Sheng; Liu, Xiang-Yu; Song, Wei-Ming; Zhang, Yi-Quan; Xie, Gang; Chen, San-Ping; Inorganic chemistry 56 (2017) 3644–3656; doi:10.1021/acs.inorgchem.7b00057

data_4345531
_publ_section_title
;
 Electrostatic Potential Determined Magnetic Dynamics Observed in Two
 Mononuclear \b-Diketone Dysprosium(III) Single-Molecule Magnets.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3644
_journal_page_last               3656
_journal_paper_doi               10.1021/acs.inorgchem.7b00057
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C30 H22 Dy F9 O8'
_chemical_formula_weight         843.98
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7364(13)
_cell_length_b                   13.0536(15)
_cell_length_c                   22.849(3)
_cell_measurement_reflns_used    2309
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.9292
_cell_measurement_theta_min      2.4562
_cell_volume                     3202.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  bruker-CCd
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16358
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    2.434
_exptl_absorpt_correction_T_max  0.6968
_exptl_absorpt_correction_T_min  0.6685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.016(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5627
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0022P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                4664
_reflns_number_total             5627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7b00057_si_002.cif
_cod_data_source_block           ww
_cod_depositor_comments
'Adding full bibliography for 4345530--4345531.cif.'
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4345531