Iron(iii) carboxylate/aminoalcohol coordination clusters with propeller-shaped Fe8 cores: approaching reasonable exchange energies.
Botezat, Olga; van Leusen, Jan; Ch Kravtsov, Victor; Ellern, Arkady; Kögerler, Paul; Baca, Svetlana G.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 20753–20762; doi:10.1039/c5dt03024b

data_7037073
_publ_section_title
;
 Iron(iii) carboxylate/aminoalcohol coordination clusters with
 propeller-shaped Fe8 cores: approaching reasonable exchange energies.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20753
_journal_page_last               20762
_journal_paper_doi               10.1039/c5dt03024b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C48 H93 Fe8 N13 O27'
_chemical_formula_weight         1731.15
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-30 deposited with the CCDC.
2015-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.08800(10)
_cell_length_b                   24.08800(10)
_cell_length_c                   24.08800(10)
_cell_measurement_reflns_used    11044
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1129
_cell_measurement_theta_min      2.9235
_cell_volume                     13976.62(10)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    Diamond
_computing_publication_material  Word
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9914
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ' o scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34700
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.698
_exptl_absorpt_correction_T_max  0.7276
_exptl_absorpt_correction_T_min  0.6299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7168
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4344
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0490P)^2^+21.9302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                3488
_reflns_number_total             4344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03024b2.cif
_cod_data_source_block           Cluster2
_cod_depositor_comments
'Adding full bibliography for 7037072--7037076.cif.'
_cod_original_sg_symbol_H-M      Pa-3
_cod_database_code               7037073
_diffrn_reflns_av_unetl/neti     0.0244