Ferromagnetic Exchange Coupling in a Family of MnIII Salen-Type Schiff-Base Out-of-Plane Dimers
Kachi-Terajima, Chihiro; Ishii, Rikako; Tojo, Yoshiaki; Fukuda, Masato; Kitagawa, Yasutaka; Asaoka, Mizuki; Miyasaka, Hitoshi; The Journal of Physical Chemistry C  (2017) –; doi:10.1021/acs.jpcc.7b03336

data_1546163
_publ_section_title
;
 Ferromagnetic Exchange Coupling in a Family of MnIII Salen-Type
 Schiff-Base Out-of-Plane Dimers
;
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_paper_doi               10.1021/acs.jpcc.7b03336
_journal_year                    2017
_chemical_formula_moiety         'C20 H20 Br2 Mn N2 O6 Re'
_chemical_formula_sum            'C20 H20 Br2 Mn N2 O6 Re'
_chemical_formula_weight         785.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.56(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.849(4)
_cell_length_b                   18.445(7)
_cell_length_c                   8.901(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153
_cell_measurement_theta_max      16.61
_cell_measurement_theta_min      15.28
_cell_volume                     2235.2(13)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        WinAFC
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      153
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6141
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.000
_diffrn_standards_interval_count 1
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.604
_exptl_absorpt_correction_T_max  0.237
_exptl_absorpt_correction_T_min  0.166
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1488.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.870
_refine_diff_density_min         -1.670
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5132
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                3893
_reflns_number_total             5127
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp7b03336_si_007.cif
_cod_data_source_block           Mn5-BrsaltmenReO4dimer
_cod_original_cell_volume        2235.2(12)
_cod_database_code               1546163