Enhancing the effective energy barrier of a Dy(III) SMM using a bridged diamagnetic Zn(II) ion
Apoorva Upadhyay; Saurabh Kumar Singh; Chinmoy Das; Ranajit Mondol; Stuart K. Langley; Keith S. Murray; Gopalan Rajaraman; Maheswaran Shanmugam; Chem.Commun. 50 (2014) 8838–; doi:10.1039/C4cc02094D

data_7115383
_publ_section_title
;
 Enhancing the effective energy barrier of a Dy(III) SMM using a bridged
 diamagnetic Zn(II) ion
;
_journal_name_full               Chem.Commun.
_journal_page_first              8838
_journal_paper_doi               10.1039/C4cc02094D
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C32 H35 Dy N4 O14 Zn'
_chemical_formula_weight         927.51
_chemical_name_systematic
; 
 ? 
;
_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                105.8880(10)
_cell_angle_beta                 91.753(5)
_cell_angle_gamma                94.464(6)
_cell_formula_units_Z            2
_cell_length_a                   11.132(5)
_cell_length_b                   12.522(6)
_cell_length_c                   13.219(6)
_cell_measurement_reflns_used    3658
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      3.1
_cell_volume                     1764.3(14)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29756
_diffrn_reflns_theta_full        29.17
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    2.855
_exptl_absorpt_correction_T_max  0.8252
_exptl_absorpt_correction_T_min  0.3873
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.262
_refine_diff_density_min         -1.825
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         9054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0397P)^2^+5.3666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                8566
_reflns_number_total             9054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc02094d2.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7115383