Isolation, observation, and computational modeling of proposed intermediates in catalytic proton reductions with the hydrogenase mimic Fe2(CO)6S2C6H4.
Wright, Robert J.; Zhang, Wei; Yang, Xinzheng; Fasulo, Meg; Tilley, T. Don; Dalton transactions (Cambridge, England : 2003) 41 (2012) 73–82; doi:10.1039/c1dt11428j

data_7017769
_publ_section_title
;
 Isolation, observation, and computational modeling of proposed
 intermediates in catalytic proton reductions with the hydrogenase mimic
 Fe2(CO)6S2C6H4.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              73
_journal_page_last               82
_journal_paper_doi               10.1039/c1dt11428j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C28 H38 Fe2 Na2 O10 S2'
_chemical_formula_weight         756.40
_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                70.432(2)
_cell_angle_beta                 73.720(2)
_cell_angle_gamma                63.376(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7725(3)
_cell_length_b                   11.7419(4)
_cell_length_c                   16.7312(4)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.149
_cell_measurement_theta_min      4.343
_cell_volume                     1761.22(9)
_computing_cell_refinement       'Bruker APEX2 v. 2009.1'
_computing_data_collection       'Bruker APEX2 v. 2009.1'
_computing_data_reduction        'Bruker APEX2 v. 2009.1'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27614
_diffrn_reflns_theta_full        68.53
_diffrn_reflns_theta_max         68.53
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    8.381
_exptl_absorpt_correction_T_max  0.4895
_exptl_absorpt_correction_T_min  0.3489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.481
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5991
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0920
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2651
_refine_ls_wR_factor_ref         0.2988
_reflns_number_gt                4580
_reflns_number_total             5991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11428j.txt
_cod_data_source_block           shelxl
_cod_database_code               7017769