Expanded redox accessibility via ligand substitution in an octahedral Fe6Br6 cluster"
Harris, T. David; Zhao, Qinliang; Sánchez, Raúl Hernández; Betley, Theodore A.; Chem.Commun. 47 (2011) 6344–6346; doi:10.1039/c1cc11561h

data_7106451
_publ_section_title
;
 Expanded redox accessibility via ligand substitution in an octahedral
 Fe6Br6 cluster"
;
_journal_name_full               Chem.Commun.
_journal_page_first              6344
_journal_page_last               6346
_journal_paper_doi               10.1039/c1cc11561h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C46 H48 Br6 Fe6 N12'
_chemical_formula_sum            'C46 H48 Br6 Fe6 N12'
_chemical_formula_weight         1583.52
_chemical_name_common            (HL)2Fe6Br6
_chemical_name_systematic        ?
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_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            3
_cell_length_a                   12.475(4)
_cell_length_b                   12.475(4)
_cell_length_c                   26.820(7)
_cell_measurement_reflns_used    11258
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.468
_cell_measurement_theta_min      2.278
_cell_volume                     3614.7(19)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.3.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            11258
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    6.783
_exptl_absorpt_correction_T_max  0.9353
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2322
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.792
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0727P)^2^+60.2193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                1347
_reflns_number_total             1846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11561h.txt
_cod_data_source_block           tdh32a
_cod_original_cell_volume        3614.9(18)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7106451