Ferromagnetic Exchange Couplings Showing a Chemical Trend in Cu-Ln-Cu Complexes (Ln = Gd, Tb, Dy, Ho, Er)
Takashi Shimada; Atsushi Okazawa; Norimichi Kojima; Shunsuke Yoshii; Hiroyuki Nojiri; Takayuki Ishida; Inorganic Chemistry 50 (2011) 10555–10557; doi:10.1021/ic201944s

data_4326795
_publ_contact_author_address
;
    Department of Engineering Science, The University of 
   Electro-Communications, Chofu, Tokyo 182-8585, Japan
;
_publ_contact_author_email       ' ishi@pc.uec.ac.jp '
_publ_contact_author_fax         ' +81-42-443-5501 '
_publ_contact_author_name        ' Takayuki Ishida '
_publ_contact_author_phone       ' +81-42-443-5490 '
_publ_section_title
;
 Ferromagnetic Exchange Couplings Showing a Chemical Trend in Cu-Ln-Cu
 Complexes (Ln = Gd, Tb, Dy, Ho, Er)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10555
_journal_page_last               10557
_journal_paper_doi               10.1021/ic201944s
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C28 H30 Cu2 Ho N4 O16, C H4 O, N O3'
_chemical_formula_sum            'C29 H34 Cu2 Ho N5 O20'
_chemical_formula_weight         1064.64
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                94.829(4)
_cell_angle_beta                 102.855(4)
_cell_angle_gamma                101.825(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6464(16)
_cell_length_b                   13.697(3)
_cell_length_c                   13.994(3)
_cell_measurement_reflns_used    7931
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.00
_cell_volume                     1748.0(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29778
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.546
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1056.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.250
_refine_diff_density_min         -2.890
_refine_ls_extinction_coef       29(6)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.450
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     549
_refine_ls_number_reflns         7962
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0020Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1960
_reflns_number_gt                7653
_reflns_number_total             7962
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic201944s_si_002_5.cif
_cod_data_source_block           CuHoCu
_cod_original_cell_volume        1748.0(5)
_cod_database_code               4326795