Steric effect of the dithiolato linker on the reduction mechanism of [Fe2(CO)6{μ-(XCH2)2CRR'}] hydrogenase models (X = S, Se).
Trautwein, Ralf; Almazahreh, Laith R.; Görls, Helmar; Weigand, Wolfgang; Dalton transactions (Cambridge, England : 2003) 44 (2015) 18780–18794; doi:10.1039/c5dt01387a

data_7036735
_publ_section_title
;
 Steric effect of the dithiolato linker on the reduction mechanism of
 [Fe2(CO)6{\m-(XCH2)2CRR'}] hydrogenase models (X = S, Se).
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18780
_journal_page_last               18794
_journal_paper_doi               10.1039/c5dt01387a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C10 H8 Fe2 O6 Se2'
_chemical_formula_sum            'C10 H8 Fe2 O6 Se2'
_chemical_formula_weight         493.78
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-29 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8367(2)
_cell_length_b                   9.9431(2)
_cell_length_c                   17.1843(4)
_cell_measurement_reflns_used    10608
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.37
_cell_volume                     1509.88(6)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0329
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10608
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    6.759
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.048
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.034
_refine_diff_density_max         1.776
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0263P)^2^+3.2294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0622
_reflns_number_gt                1744
_reflns_number_total             1810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01387a2.cif
_cod_data_source_block           FO5392
_cod_depositor_comments
'Adding full bibliography for 7036735--7036736.cif.'
_cod_database_code               7036735
_publcif_datablock.id            {e3706b0c-53e4-48ce-a426-300811854616}