Hydrogenase biomimetics: Fe2(CO)4(mu-dppf)(mu-pdt) (dppf = 1,1'-bis(diphenylphosphino)ferrocene) both a proton-reduction and hydrogen oxidation catalyst
Shishir Ghosh; Graeme Hogarth; Nathan Hollingsworth; Katherine B. Holt; Shariff E. Kabir; Ben E. Sanchez; Chem.Commun. 50 (2014) 945–; doi:10.1039/c3cc46456c

data_7110259
_publ_section_title
;
 Hydrogenase biomimetics: Fe2(CO)4(mu-dppf)(mu-pdt) (dppf =
 1,1'-bis(diphenylphosphino)ferrocene) both a proton-reduction and
 hydrogen oxidation catalyst
;
_journal_name_full               Chem.Commun.
_journal_page_first              945
_journal_paper_doi               10.1039/c3cc46456c
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C41.5 H34 Cl Fe3 O4 P2 S2'
_chemical_formula_weight         925.75
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.609(3)
_cell_angle_beta                 94.376(3)
_cell_angle_gamma                111.343(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7365(19)
_cell_length_b                   13.149(3)
_cell_length_c                   16.654(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1936.1(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16800
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_T_max  0.8057
_exptl_absorpt_correction_T_min  0.6161
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0471P)^2^+0.7689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                8134
_reflns_number_total             8886
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3cc46456c.txt
_cod_data_source_block           str0562
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C41.50 H34 Cl Fe3 O4 P2 S2'
_cod_database_code               7110259