Asymmetry-unit-dominated double slow-relaxation modes of 2,6-dimethyl-3,5-heptanedione dysprosium SMMs
Shi, Chao; Nie, Rong; Yao, Xu; Fan, Siqi; An, Guanghui; Dong, Yanping; Li, Guangming; RSC Adv. 7 (2017) 49701–; doi:10.1039/C7RA09711E

data_7229401
_publ_section_title
;
 Asymmetry-unit-dominated double slow-relaxation modes of
 2,6-dimethyl-3,5-heptanedione dysprosium SMMs
;
_journal_issue                   78
_journal_name_full               'RSC Adv.'
_journal_page_first              49701
_journal_paper_doi               10.1039/C7RA09711E
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C39 H53 Dy N2 O6'
_chemical_formula_sum            'C39 H53 Dy N2 O6'
_chemical_formula_weight         808.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-11-09 deposited with the CCDC.
2017-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 128.376(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.878(5)
_cell_length_b                   24.058(5)
_cell_length_c                   16.567(5)
_cell_measurement_reflns_used    6675
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6326
_cell_measurement_theta_min      3.1307
_cell_volume                     4024(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17822
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             1660.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+4.4836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                5755
_reflns_number_total             7097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra09711e2.cif
_cod_data_source_block           123
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        '	C39 H53 Dy N2 O6'
_cod_database_code               7229401