Magnetic and optical bistability in tetrairon(iii) single molecule magnets functionalized with azobenzene groups.
Prasad, Thazhe Kootteri; Poneti, Giordano; Sorace, Lorenzo; Rodriguez-Douton, Maria Jesus; Barra, Anne-Laure; Neugebauer, Petr; Costantino, Luca; Sessoli, Roberta; Cornia, Andrea; Dalton transactions (Cambridge, England : 2003) 41 (2012) 8368–8378; doi:10.1039/c2dt30172e

data_7019314
_publ_section_title
;
 Magnetic and optical bistability in tetrairon(iii) single molecule
 magnets functionalized with azobenzene groups.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8368
_journal_page_last               8378
_journal_paper_doi               10.1039/c2dt30172e
_journal_volume                  41
_journal_year                    2012
_chemical_compound_source        synthesis
_chemical_formula_iupac          '[C98 H144 Fe4 N4 O18]'
_chemical_formula_moiety         'C98 H144 Fe4 N4 O18'
_chemical_formula_sum            'C98 H144 Fe4 N4 O18'
_chemical_formula_weight         1889.57
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 108.327(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.0538(11)
_cell_length_b                   22.4461(11)
_cell_length_c                   23.9573(10)
_cell_measurement_reflns_used    5281
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.85
_cell_measurement_theta_min      2.81
_cell_volume                     10236.9(9)
_computing_cell_refinement       'Bruker-Nonius X8APEX package'
_computing_data_collection       'Bruker-Nonius X8APEX package'
_computing_data_reduction        'Bruker-Nonius X8APEX package'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
"'WINGX publication routines v1.80.05 (Farrugia, 1999)'"
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 66
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker X8APEX four-circle diffractometer'
_diffrn_measurement_method       'phi and omega 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  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39935
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  0.9294
_exptl_absorpt_correction_T_min  0.7988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS - Bruker Nonius area detector scaling
and absorption correction - V2.10
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         8978
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+5.6108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                5868
_reflns_number_total             8978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30172e.txt
_cod_data_source_block           fe4azoph_1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7019314