Stimuli Responsive Hybrid Magnets: Tuning the Photoinduced Spin-Crossover in Fe(III) Complexes Inserted into Layered Magnets
Miguel Clemente-León; Eugenio Coronado; Maurici López-Jordà; João C. Waerenborgh; Cédric Desplanches; Hongfeng Wang; Jean-François Létard; Andreas Hauser; Antoine Tissot; Journal of the American Chemical Society 135 (2013) 8655–8667; doi:10.1021/ja402674x

data_4119885
_publ_section_title
;
 Stimuli Responsive Hybrid Magnets: Tuning the Photoinduced Spin-Crossover
 in Fe(III) Complexes Inserted into Layered Magnets
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8655
_journal_page_last               8667
_journal_paper_doi               10.1021/ja402674x
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C27 H25 Br3 Cr Fe Mn N4 O14'
_chemical_formula_weight         1032.03
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_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                 110.849(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2769(4)
_cell_length_b                   32.0813(8)
_cell_length_c                   9.5335(3)
_cell_measurement_reflns_used    9026
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      30.4781
_cell_measurement_theta_min      2.9699
_cell_volume                     3509.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       '\w scans'
_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  0.1012
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            77256
_diffrn_reflns_theta_full        30.55
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    4.554
_exptl_absorpt_correction_T_max  0.8388
_exptl_absorpt_correction_T_min  0.4628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_description       prism
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.141
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         10725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0649
_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^)+(0.0639P)^2^+5.2378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1701
_reflns_number_gt                5973
_reflns_number_total             10725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja402674x_si_004.cif
_cod_data_source_block           new
_cod_original_cell_volume        3508.99(18)
_cod_database_code               4119885