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_4326418
_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 H44 Cl3 Dy2 N6 Na O17'
_chemical_formula_sum            'C28 H44 Cl3 Dy2 N6 Na O17'
_chemical_formula_weight         1191.03
_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                85.7660(10)
_cell_angle_beta                 83.7050(10)
_cell_angle_gamma                82.6390(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5593(4)
_cell_length_b                   15.5490(8)
_cell_length_c                   15.5897(8)
_cell_measurement_reflns_used    6448
_cell_measurement_temperature    191(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      1.81
_cell_volume                     2041.54(18)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11450
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.81
_diffrn_standards_interval_count none
_exptl_absorpt_coefficient_mu    3.916
_exptl_absorpt_correction_T_max  0.494
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.351
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0511P)^2^+7.3477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                6448
_reflns_number_total             7989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2014978_si_002_3.cif
_cod_data_source_block           3
_cod_database_code               4326418