A luminescent Schiff-base heterotrinuclear Zn<sub>2</sub>Dy single-molecule magnet with an axial crystal field.
Boulkedid, Ahlem-Linda; Long, Jérôme; Beghidja, Chahrazed; Guari, Yannick; Beghidja, Adel; Larionova, Joulia; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1402–1406; doi:10.1039/c7dt03842a

data_7045122
_publ_section_title
;
 A luminescent Schiff-base heterotrinuclear Zn<sub>2</sub>Dy
 single-molecule magnet with an axial crystal field.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1402
_journal_page_last               1406
_journal_paper_doi               10.1039/c7dt03842a
_journal_volume                  47
_journal_year                    2018
_chemical_compound_source        'see text'
_chemical_formula_moiety
'C36 H36 Cl2 Dy N4 O9 Zn2, 3(C36 H38 Cl2 Dy N4 O9 Zn2), 2(Cl4 Zn), H2 O'
_chemical_formula_sum            'C144 H152 Cl16 Dy4 N16 O37 Zn10'
_chemical_formula_weight         4569.71
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_update_record
;
2017-12-06 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                82.897(9)
_cell_angle_beta                 80.573(9)
_cell_angle_gamma                74.654(10)
_cell_formula_units_Z            2
_cell_length_a                   15.581(3)
_cell_length_b                   20.331(4)
_cell_length_c                   29.683(5)
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    296
_cell_measurement_theta_max      22.97
_cell_measurement_theta_min      2.41
_cell_volume                     8913(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0888
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            114686
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    3.283
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4520
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.224
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2060
_refine_ls_number_reflns         31138
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.1277P)^2^] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.2138
_reflns_number_gt                19357
_reflns_number_total             31138
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03842a2.cif
_cod_data_source_block           ma142
_cod_depositor_comments          'Adding full bibliography for 7045122.cif.'
_cod_database_code               7045122