Multifunctional Magnetic Materials Obtained by Insertion of Spin-Crossover FeIII Complexes into Chiral 3D Bimetallic Oxalate-Based Ferromagnets
Miguel Clemente-León; Eugenio Coronado; Maurici López-Jordà; João C. Waerenborgh; Inorganic Chemistry 50 (2011) 9122–9130; doi:10.1021/ic201293f

data_4326290
_publ_section_title
;
 Multifunctional Magnetic Materials Obtained by Insertion of
 Spin-Crossover FeIII Complexes into Chiral 3D Bimetallic Oxalate-Based
 Ferromagnets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9122
_journal_page_last               9130
_journal_paper_doi               10.1021/ic201293f
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration unk
_chemical_formula_sum            'C26.5 H23.5 Cl2 Cr Fe Mn N4.5 O15'
_chemical_formula_weight         878.69
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3082(3)
_cell_length_b                   15.6219(4)
_cell_length_c                   16.4727(5)
_cell_measurement_temperature    120(2)
_cell_volume                     3424.66(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.1220
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55567
_diffrn_reflns_theta_full        32.60
_diffrn_reflns_theta_max         32.60
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_T_max  0.9130
_exptl_absorpt_correction_T_min  0.8160
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.737
_refine_diff_density_min         -1.469
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         11701
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0481P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                6464
_reflns_number_total             11701
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic201293f_si_003.cif
_cod_data_source_block           546orto
_cod_original_formula_sum        'C26.50 H23.50 Cl2 Cr Fe Mn N4.50 O15'
_cod_database_code               4326290