Modulating Magnetic Dynamics of Three Dy2 Complexes through Keto-Enol Tautomerism of the o-Vanillin Picolinoylhydrazone Ligand
Yun-Nan Guo; Xiao-Hua Chen; Shufang Xue; Jinkui Tang; Inorganic Chemistry 50 (2011) 9705–9713; doi:10.1021/ic2014978

data_4326416
_publ_section_title
;
 Modulating Magnetic Dynamics of Three Dy2 Complexes through Keto-Enol
 Tautomerism of the o-Vanillin Picolinoylhydrazone Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9705
_journal_page_last               9713
_journal_paper_doi               10.1021/ic2014978
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C28 H30 Dy2 N8 O16'
_chemical_formula_sum            'C28 H30 Dy2 N8 O16'
_chemical_formula_weight         1059.60
_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                69.1140(10)
_cell_angle_beta                 83.773(2)
_cell_angle_gamma                66.6130(10)
_cell_formula_units_Z            1
_cell_length_a                   9.3234(8)
_cell_length_b                   9.4773(9)
_cell_length_c                   11.4313(10)
_cell_measurement_reflns_used    2888
_cell_measurement_temperature    191(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      1.91
_cell_volume                     865.53(13)
_computing_cell_refinement       'TEXRAY Version 1.10'
_computing_data_collection
'TEXRAY software (Molecular Structure Corporation,1999)'
_computing_data_reduction        'TEXSAN (Molecular Structure Corporation,1999)'
_computing_molecular_graphics    'ORTEX (P.McArdle,1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      191(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Apex II CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4825
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.91
_diffrn_standards_interval_count none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    4.369
_exptl_absorpt_correction_T_max  0.476
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_description       block
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.782
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3393
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0465P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                2888
_reflns_number_total             3393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2014978_si_002_1.cif
_cod_data_source_block           1
_cod_database_code               4326416