Ligand effects on the electrochemical behavior of [Fe2(CO)5(L){μ-(SCH2)2(Ph)P[double bond, length as m-dash]O}] (L = PPh3, P(OEt)3) hydrogenase model complexes.
Almazahreh, Laith R.; Imhof, Wolfgang; Talarmin, Jean; Schollhammer, Philippe; Görls, Helmar; El-Khateeb, Mohammad; Weigand, Wolfgang; Dalton transactions (Cambridge, England : 2003) 44 (2015) 7177–7189; doi:10.1039/c5dt00064e

data_7034480
_publ_section_title
;
 Ligand effects on the electrochemical behavior of
 [Fe2(CO)5(L){\m-(SCH2)2(Ph)P[double bond, length as m-dash]O}] (L = PPh3,
 P(OEt)3) hydrogenase model complexes.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7177
_journal_page_last               7189
_journal_paper_doi               10.1039/c5dt00064e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C19 H24 Fe2 O9 P2 S2'
_chemical_formula_sum            'C19 H24 Fe2 O9 P2 S2'
_chemical_formula_weight         634.14
_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
_audit_update_record
;
2014-10-22 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                86.524(4)
_cell_angle_beta                 83.504(3)
_cell_angle_gamma                70.792(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6319(5)
_cell_length_b                   11.2407(7)
_cell_length_c                   16.2017(11)
_cell_measurement_temperature    133(2)
_cell_volume                     1303.70(15)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12987
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.046
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.034
_refine_diff_density_max         1.414
_refine_diff_density_min         -1.665
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0696
_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^)+(0.1109P)^2^+1.8849P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1857
_reflns_number_gt                4927
_reflns_number_total             5890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00064e2.cif
_cod_data_source_block           FO4659
_cod_depositor_comments
'Adding full bibliography for 7034479--7034480.cif.'
_cod_database_code               7034480
_publcif_datablock.id            {78c12ede-5cb9-4051-ab7c-812d64a48aa7}