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_7106452
_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         'C100 H102 Br6 Fe6 N14 O2 P2'
_chemical_formula_sum            'C100 H102 Br6 Fe6 N14 O2 P2'
_chemical_formula_weight         2408.41
_chemical_name_common            '[PPh4]2[(HL)2Fe6Br6]'
_chemical_name_systematic        ?
_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           SHELXL-97
_cell_angle_alpha                91.218(2)
_cell_angle_beta                 110.219(2)
_cell_angle_gamma                113.491(2)
_cell_formula_units_Z            1
_cell_length_a                   12.8566(13)
_cell_length_b                   13.5153(14)
_cell_length_c                   15.7219(16)
_cell_measurement_reflns_used    17446
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.675
_cell_measurement_theta_min      2.374
_cell_volume                     2310.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40088
_diffrn_reflns_theta_full        28.71
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    3.606
_exptl_absorpt_correction_T_max  0.7144
_exptl_absorpt_correction_T_min  0.4782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.900
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         11766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0346P)^2^+3.1496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                9143
_reflns_number_total             11766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11561h.txt
_cod_data_source_block           p-1
_cod_database_code               7106452