Magnetic Anisotropy in NiII-YIII Binuclear Complexes: On the Importance of Both the First Coordination Sphere of the NiII Ion and the YIII Ion Belonging to the Second Coordination Sphere
Rémi Maurice; Laure Vendier; Jean-Pierre Costes; Inorganic Chemistry 50 (2011) 11075–11081; doi:10.1021/ic201623e

data_4326711
_publ_contact_author
;
Jean-Pierre Costes
;
_publ_contact_author_address
;
Laboratoire de Chimie de Coordination
205 Route de Narbonne
31077 Toulouse Cedex 04
;
_publ_contact_author_email       costes@lcc-toulouse.fr
_publ_section_title
;
 Magnetic Anisotropy in NiII-YIII Binuclear Complexes: On the Importance
 of Both the First Coordination Sphere of the NiII Ion and the YIII Ion
 Belonging to the Second Coordination Sphere
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11075
_journal_page_last               11081
_journal_paper_doi               10.1021/ic201623e
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C21 H28 N5 Ni O15 Y'
_chemical_formula_sum            'C21 H28 N5 Ni O15 Y'
_chemical_formula_weight         738.1
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 91.449(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.8100(7)
_cell_length_b                   15.9810(8)
_cell_length_c                   10.1120(6)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      35.6
_cell_measurement_theta_min      2.31
_cell_measurement_wavelength     0.71073
_cell_volume                     1423.24(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       \w-\f
_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  0.0272
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            50647
_diffrn_reflns_theta_full        36.67
_diffrn_reflns_theta_max         36.67
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.77
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            'light purple'
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.0222(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         13178
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.819
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.043
_refine_ls_wR_factor_ref         0.0457
_reflns_number_gt                10349
_reflns_number_total             13178
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic201623e_si_002.cif
_cod_data_source_block           jpc030111
_cod_database_code               4326711