Cyclic Voltammetric Studies of Chlorine-Substituted Diiron Benzenedithiolato Hexacarbonyl Electrocatalysts Inspired by the [FeFe]-Hydrogenase Active Site
Donovan, Elizabeth S.; McCormick, Joseph J.; Nichol, Gary S.; Felton, Greg A. N.; Organometallics 31 (2012) 8067–; doi:10.1021/om300938e

data_4079684
_publ_section_title
;
 Cyclic Voltammetric Studies of Chlorine-Substituted Diiron
 Benzenedithiolato Hexacarbonyl Electrocatalysts Inspired by the
 [FeFe]-Hydrogenase Active Site
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              8067
_journal_paper_doi               10.1021/om300938e
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C12 Cl4 Fe2 O6 S2'
_chemical_formula_sum            'C12 Cl4 Fe2 O6 S2'
_chemical_formula_weight         557.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.808(4)
_cell_angle_beta                 80.371(4)
_cell_angle_gamma                65.763(6)
_cell_formula_units_Z            2
_cell_length_a                   7.6077(5)
_cell_length_b                   8.8047(6)
_cell_length_c                   14.9168(6)
_cell_measurement_reflns_used    7748
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.7235
_cell_measurement_theta_min      2.5368
_cell_volume                     896.49(10)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 5.1574
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'Agilent Technologies SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15850
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.79
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    2.474
_exptl_absorpt_correction_T_max  0.8617
_exptl_absorpt_correction_T_min  0.6183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0170P)^2^+0.3574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                3867
_reflns_number_total             4506
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om300938e_si_003.cif
_cod_data_source_block           ex1001
_cod_original_cell_volume        896.49(9)
_cod_database_code               4079684