Dysprosium(iii) complexes with a square-antiprism configuration featuring mononuclear single-molecule magnetic behaviours based on different β-diketonate ligands and auxiliary ligands.
Zhang, Sheng; Ke, Hongshan; Shi, Quan; Zhang, Jangwei; Yang, Qi; Wei, Qing; Xie, Gang; Wang, Wenyuan; Yang, Desuo; Chen, Sanping; Dalton transactions (Cambridge, England : 2003) 45 (2016) 5310–5320; doi:10.1039/c6dt00219f

data_7038396
_publ_section_title
;
 Dysprosium(iii) complexes with a square-antiprism configuration featuring
 mononuclear single-molecule magnetic behaviours based on different
 \b-diketonate ligands and auxiliary ligands.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5310
_journal_page_last               5320
_journal_paper_doi               10.1039/c6dt00219f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C45 H31 Dy F9 N3 O8'
_chemical_formula_weight         1075.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-03 deposited with the CCDC.
2016-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                93.993(15)
_cell_angle_beta                 91.198(14)
_cell_angle_gamma                94.372(14)
_cell_formula_units_Z            2
_cell_length_a                   10.035(7)
_cell_length_b                   13.495(9)
_cell_length_c                   16.844(12)
_cell_measurement_reflns_used    3524
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.96
_cell_volume                     2268(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX SMART II'
_diffrn_measurement_method       \w
_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  0.1446
_diffrn_reflns_av_unetI/netI     0.4552
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11338
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.739
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         7914
_refine_ls_number_restraints     1422
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.3406
_refine_ls_R_factor_gt           0.0963
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+7.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1831
_reflns_number_gt                2008
_reflns_number_total             7914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00219f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7038396--7038398.cif.'
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7038396