An octanuclear iron(III) isobutyrate wheel
Baca, Svetlana G.; Breukers, Stefanie; Ellern, Arkady; Kögerler, Paul; Acta Crystallographica Section C 67 (2011) m371–m374; doi:10.1107/S010827011104412X

data_2018338
_publ_section_title
;
 An octanuclear iron(III) isobutyrate wheel
;
_journal_coeditor_code           YF3006
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m371
_journal_page_last               m374
_journal_paper_doi               10.1107/S010827011104412X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Fe8 (C4 H7 O2)12 (C6 H5 O)8 (O H)4] , 6C6 H6 O , H2 O'
_chemical_formula_moiety         'C96 H128 Fe8 O36, 6(C6 H6 O), H2 O'
_chemical_formula_sum            'C132 H166 Fe8 O43'
_chemical_formula_weight         2887.45
_chemical_name_systematic
;
<i>cyclo</i>-tetra-\m~2~-hydroxido-dodeca-\m~2~-isobutyrato-
\k^24^<i>O</i>:<i>O</i>'-octa-\m~2~-phenolato-octairon(III) phenol hexasolvate
monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.5570(10)
_cell_angle_beta                 110.4850(10)
_cell_angle_gamma                108.2610(10)
_cell_formula_units_Z            1
_cell_length_a                   13.2648(7)
_cell_length_b                   16.6182(9)
_cell_length_c                   17.6790(10)
_cell_measurement_reflns_used    7771
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.40
_cell_volume                     3435.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27326
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.9314
_exptl_absorpt_correction_T_min  0.1607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1510
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.025
_refine_diff_density_min         -1.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         12041
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0334P)^2^+4.9888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                9628
_reflns_number_total             12041
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yf3006.cif
_cod_data_source_block           I
_cod_database_code               2018338
_cod_database_fobs_code          2018338