Hexa- and octanuclear iron(III) salicylaldoxime clusters.
Mason, Kevin; Gass, Ian A.; White, Fraser J.; Papaefstathiou, Giannis S.; Brechin, Euan K.; Tasker, Peter A.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 2875–2881; doi:10.1039/c0dt01593h

data_7015447
_publ_section_title
;
 Hexa- and octanuclear iron(III) salicylaldoxime clusters.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2875
_journal_page_last               2881
_journal_paper_doi               10.1039/c0dt01593h
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source        'I.Gass Reaction IAG1591'
_chemical_formula_moiety         (NEtH)2[Fe6O2(Sal)4(OMe)6(SO4)2]
_chemical_formula_sum            'C54 H88 Fe6 N6 O24 S2'
_chemical_formula_weight         1604.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             19-02-07
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.4582(4)
_cell_length_b                   14.4149(3)
_cell_length_c                   22.6752(4)
_cell_measurement_reflns_used    7512
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      2.49
_cell_volume                     6687.0(2)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    Shelx-97
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir92
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_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  0.0689
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            73693
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.410
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS version 2006/1'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.242
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.362
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         5902
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.349
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+37.3381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1547
_reflns_number_gt                5602
_reflns_number_total             5902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01593h.txt
_cod_data_source_block           eb7016
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7015447