Bimetallic MnIII-FeII hybrid complexes formed by a functionalized MnIII Anderson polyoxometalate coordinated to FeII: observation of a field-induced slow relaxation of magnetization in the MnIII centres and a photoinduced spin-crossover in the FeII centres
Alexandre Abherve; Mario Palacios-Corella; Juan Modesto Clemente-Juan; Raphael Marx; Petr Neugebauer; Joris van Slageren; Miguel Clemente-Leon; Eugenio Coronado; Journal of Materials Chemistry C 3 (2015) 7936–7945; doi:10.1039/C5TC01089F

data_7234378
_publ_section_title
;
 Bimetallic MnIII-FeII hybrid complexes formed by a functionalized MnIII
 Anderson polyoxometalate coordinated to FeII: observation of a
 field-induced slow relaxation of magnetization in the MnIII centres and a
 photoinduced spin-crossover in the FeII centres
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7936
_journal_page_last               7945
_journal_paper_doi               10.1039/C5TC01089F
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C176 H312 Mn2 Mo12 N34 O61'
_chemical_formula_weight         5141.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 108.8700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.6735(2)
_cell_length_b                   21.7084(2)
_cell_length_c                   28.6619(4)
_cell_measurement_reflns_used    40952
_cell_measurement_temperature    119.95(10)
_cell_measurement_theta_max      27.3630
_cell_measurement_theta_min      3.1310
_cell_volume                     10994.3(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'SuperNova, Single source at offset), Sapphire3'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            233469
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         2.807
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       prism
_exptl_crystal_F_000             5296
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.625
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1310
_refine_ls_number_reflns         25227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+38.0548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1083
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18504
_reflns_number_total             25227
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-7936.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7234378
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.951
_shelxl_version_number           2013-4
_shelx_res_checksum              27751