Site-Specific Anchoring of Tetrairon(III) Single Molecule Magnets on Functionalized Si(100) Surfaces
Condorelli, Guglielmo G.; Motta, Alessandro; Pellegrino, Giovanna; Cornia, Andrea; Gorini, Lapo; Fragalà, Ignazio L.; Sangregorio, Claudio; Sorace, Lorenzo; Chemistry of Materials 20 (2008) 2405–; doi:10.1021/cm703561c

data_4001147
_publ_section_title
;
 Site-Specific Anchoring of Tetrairon(III) Single Molecule Magnets on
 Functionalized Si(100) Surfaces
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2405
_journal_paper_doi               10.1021/cm703561c
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         '(C86 H134 Cl2 Fe4 O18), 2(C2 H6 O)'
_chemical_formula_sum            'C90 H146 Cl2 Fe4 O20'
_chemical_formula_weight         1842.32
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-04-20T11:09:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 107.886(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.371(5)
_cell_length_b                   22.470(5)
_cell_length_c                   24.009(5)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.9858
_cell_measurement_theta_min      3.6663
_cell_volume                     9945(4)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.27p20 beta (release 16-09-2005 CrysAlis171 .NET)
        (compiled Sep 16 2005,17:54:02)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.27p20 beta (release 16-09-2005 CrysAlis171 .NET)
        (compiled Sep 16 2005,17:54:02)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.27p20 beta (release 16-09-2005 CrysAlis171 .NET)
        (compiled Sep 16 2005,17:54:02)
;
_computing_molecular_graphics    'Diamond 2.1c (K. Brandenburg, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
; SIR-2002 (M.C.Burla, M. Camalli, B. Carrozzini, G.L. Cascarano,
 C. Giacovazzo, G. Polidori, R. Spagna, 2002)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega-2 theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33735
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         4.01
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.pre23_10 beta (release 21.06.2004 CrysAlis171 .NET)
        (compiled Jun 21 2004,12:00:08)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3912
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         8957
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1290P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2328
_reflns_number_gt                4895
_reflns_number_total             8957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm703561c-002.cif
_cod_data_source_block           finale
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4001147