Magnetic anisotropy and exchange coupling in a family of isostructural Fe(III)2Ln(III)2 complexes.
Baniodeh, Amer; Lan, Yanhua; Novitchi, Ghenadie; Mereacre, Valeriu; Sukhanov, Andrey; Ferbinteanu, Marilena; Voronkova, Violeta; Anson, Christopher E.; Powell, Annie K.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 8926–8938; doi:10.1039/c3dt00105a

data_7022577
_publ_section_title
;
 Magnetic anisotropy and exchange coupling in a family of isostructural
 Fe(III)2Ln(III)2 complexes.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8926
_journal_page_last               8938
_journal_paper_doi               10.1039/c3dt00105a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C54 H58 Fe2 Ho2 N2 O20, 3(C2 H3 N)'
_chemical_formula_sum            'C60 H67 Fe2 Ho2 N5 O20'
_chemical_formula_weight         1619.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.339(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8104(15)
_cell_length_b                   15.9239(13)
_cell_length_c                   22.0043(17)
_cell_measurement_reflns_used    6449
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.18
_cell_volume                     6180.1(9)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14199
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    3.072
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.709
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6430
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0405P)^2^+18.4827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                5642
_reflns_number_total             6430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt00105a.txt
_cod_data_source_block           a16ho2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7022577