Dilution-Triggered SMM Behavior under Zero Field in a Luminescent Zn2Dy2 Tetranuclear Complex Incorporating Carbonato-Bridging Ligands Derived from Atmospheric CO2 Fixation
Silvia Titos-Padilla; José Ruiz; Juan Manuel Herrera; Euan K. Brechin; Wolfgang Wersndorfer; Francesc Lloret; Enrique Colacio; Inorganic Chemistry 52 (2013) 9620–9626; doi:10.1021/ic401378k

data_4335779
_publ_section_title
;
 Dilution-Triggered SMM Behavior under Zero Field in a Luminescent Zn2Dy2
 Tetranuclear Complex Incorporating Carbonato-Bridging Ligands Derived
 from Atmospheric CO2 Fixation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9620
_journal_page_last               9626
_journal_paper_doi               10.1021/ic401378k
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C56 H90 Dy2 N8 O24 Zn2'
_chemical_formula_weight         1715.10
_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
_cell_angle_alpha                111.000(5)
_cell_angle_beta                 104.765(5)
_cell_angle_gamma                99.438(5)
_cell_formula_units_Z            1
_cell_length_a                   11.071(5)
_cell_length_b                   12.333(5)
_cell_length_c                   14.188(5)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.230
_cell_measurement_theta_min      2.295
_cell_volume                     1677.4(12)
_computing_cell_refinement       'Bruker smart'
_computing_data_collection       'Bruker smart'
_computing_data_reduction        'Bruker smart'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Axs APEX automatic diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16626
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    2.990
_exptl_absorpt_correction_T_max  0.5054
_exptl_absorpt_correction_T_min  0.4256
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0364P)^2^+2.2329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                5459
_reflns_number_total             5862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401378k_si_003.cif
_cod_data_source_block           ec425
_cod_database_code               4335779