Luminescent single molecule magnets of a series of β-diketone dysprosium complexes
chu, wenyi; Sun, Qingyan; Yao, Xu; Yan, Pengfei; An, Guanghui; Li, Guangming; RSC Adv.  (2015) –; doi:10.1039/C5RA17358B

data_7223110
_publ_section_title
;
 Luminescent single molecule magnets of a series of \b-diketone dysprosium
 complexes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA17358B
_journal_year                    2015
_chemical_formula_moiety         'C27 H20 Dy F9 N2 O6 '
_chemical_formula_sum            'C27 H20 Dy F9 N2 O6'
_chemical_formula_weight         801.95
_chemical_name_systematic
;
 ?
;
_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
;
2014-12-05 deposited with the CCDC.
2015-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.699(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.001(5)
_cell_length_b                   18.400(5)
_cell_length_c                   22.106(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5913(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30086
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    2.628
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.563
_refine_diff_density_min         -1.639
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         10403
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+24.5264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                6530
_reflns_number_total             10403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra17358b2.cif
_cod_data_source_block           dd
_cod_original_sg_symbol_Hall     ' -P 2ybc  '
_cod_original_sg_symbol_H-M      ' P 21/c   '
_cod_original_formula_sum        ' C27 H20 Dy F9 N2 O6  '
_cod_database_code               7223110