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_7015443
_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        'Kevin Mason'
_chemical_formula_moiety         'C72 H74 Br4 Fe8 N10 O18, 2Et2O, MeOH'
_chemical_formula_sum            'C81 H98 Br4 Fe8 N10 O21'
_chemical_formula_weight         2314.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   42.1099(11)
_cell_length_b                   42.1099(11)
_cell_length_c                   13.8971(4)
_cell_measurement_reflns_used    7220
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.521
_cell_measurement_theta_min      2.4905
_cell_volume                     21341.4(10)
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_molecular_graphics    Shelxp
_computing_publication_material  'Platon, encifer'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Shelxs Sheldrick'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.917
_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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0902
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41524
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.83
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    2.943
_exptl_absorpt_correction_T_max  0.8117
_exptl_absorpt_correction_T_min  0.6050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             10530
_exptl_crystal_recrystallization_method
'Diffusion of Et2O into MeOH/pyridine solution'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         12493
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.003
_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^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                7412
_reflns_number_total             12493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01593h.txt
_cod_data_source_block           pt9019
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7015443