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_7044794
_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 H38 Er N5 O10, 2(N O3)'
_chemical_formula_sum            'C33 H38 Er N7 O16'
_chemical_formula_weight         955.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-01 deposited with the CCDC.
2017-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.362(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0570(6)
_cell_length_b                   17.6505(12)
_cell_length_c                   11.8657(8)
_cell_measurement_reflns_used    1965
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.835
_cell_measurement_theta_min      2.295
_cell_volume                     1974.7(2)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1312
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29223
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         1.831
_exptl_absorpt_coefficient_mu    2.204
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5, (Bruker AXS, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       needle
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.122
_refine_diff_density_min         -3.797
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3748
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0789
_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^)+(0.1455P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2152
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2990
_reflns_number_total             3748
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03438e2.cif
_cod_data_source_block           '[Er(H3L)(H2O)(NO3)](NO3)2'
_cod_database_code               7044794
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.667
_shelx_estimated_absorpt_t_max   0.917
_shelx_res_checksum              47842