Introduction of ester and amido functions in tetrairon(III) single-molecule magnets: synthesis and physical characterization.
Rodriguez-Douton, Maria Jesus; Cornia, Andrea; Sessoli, Roberta; Sorace, Lorenzo; Barra, Anne-Laure; Dalton transactions (Cambridge, England : 2003) 39 (2010) 5851–5859; doi:10.1039/c0dt00111b

data_7025999
_publ_section_title
;
 Introduction of ester and amido functions in tetrairon(III)
 single-molecule magnets: synthesis and physical characterization.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5851
_journal_page_last               5859
_journal_paper_doi               10.1039/c0dt00111b
_journal_volume                  39
_journal_year                    2010
_chemical_compound_source        synthesis
_chemical_formula_iupac          '[Fe4(C11H19O2)6(C10H17O5)2]'
_chemical_formula_moiety         'C86 H148 Fe4 O22'
_chemical_formula_sum            'C86 H148 Fe4 O22'
_chemical_formula_weight         1757.44
_chemical_name_common            fe4estereC5
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 110.4610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.8972(8)
_cell_length_b                   15.6869(7)
_cell_length_c                   19.2477(9)
_cell_measurement_reflns_used    9050
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.75
_cell_volume                     4780.0(4)
_computing_cell_refinement       'Bruker-Nonius X8APEX package'
_computing_data_collection       'Bruker-Nonius X8APEX package'
_computing_data_reduction        'Bruker-Nonius X8APEX package'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'WINGX v1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 66
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45027
_diffrn_reflns_theta_full        27.05
_diffrn_reflns_theta_max         27.05
_diffrn_reflns_theta_min         2.60
_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    0.659
_exptl_absorpt_correction_T_max  0.8021
_exptl_absorpt_correction_T_min  0.6815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS - Bruker Nonius area detector scaling
and absorption correction - V2.10'
;
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         10448
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+3.1679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                8836
_reflns_number_total             10448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00111b.txt
_cod_data_source_block           fe4esterec5_2_work2
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7025999