Improving the SMM and luminescent properties of lanthanide complexes with LnO9 cores in the presence of ZnII: an emissive Zn2Dy single ion magnet
Fondo, Matilde; Corredoira-Vázquez, Julio; Herrera-Lanzós, Antia; Garcia-Deibe, Ana M.; Sanmartin Matalobos, Jesus; Herrera, Juan Manuel; Colacio, Enrique; Nuñez, Cristina; Dalton Transactions  (2017) –; doi:10.1039/C7DT03438E

data_7044795
_publ_section_title
;
 Improving the SMM and luminescent properties of lanthanide complexes with
 LnO9 cores in the presence of ZnII: an emissive Zn2Dy single ion magnet
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT03438E
_journal_year                    2017
_chemical_formula_moiety         'C33 H34 Dy N7 O16 Zn2, C3 H6 O'
_chemical_formula_sum            'C36 H40 Dy N7 O17 Zn2'
_chemical_formula_weight         1135.99
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2017-11-04 deposited with the CCDC.
2017-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.6952(7)
_cell_length_b                   17.2196(5)
_cell_length_c                   10.1931(2)
_cell_measurement_reflns_used    1894
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.67
_cell_measurement_theta_min      2.19
_cell_volume                     3983.49(19)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_molecular_graphics    'Wingx (Farrugia, 1999)'
_computing_publication_material  'Wingx (Farrugia, 1993)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            58780
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.423
_diffrn_reflns_theta_min         2.149
_exptl_absorpt_coefficient_mu    3.138
_exptl_absorpt_correction_T_max  0.7897
_exptl_absorpt_correction_T_min  0.7101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_description       needle
_exptl_crystal_F_000             2268
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetone/methanol'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.015
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4226
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0091P)^2^+23.1547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3125
_reflns_number_total             4226
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03438e2.cif
_cod_data_source_block           Zn2Dy(4)
_cod_database_code               7044795
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.520
_shelx_estimated_absorpt_t_max   0.940
_shelx_res_checksum              31846