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_7034479
_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         'C31 H24 Fe2 O6 P2 S2, C H2 Cl2'
_chemical_formula_sum            'C32 H26 Cl2 Fe2 O6 P2 S2'
_chemical_formula_weight         815.19
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90.00
_cell_angle_beta                 100.563(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   68.8713(17)
_cell_length_b                   13.5987(4)
_cell_length_c                   22.0300(6)
_cell_measurement_temperature    293(2)
_cell_volume                     20282.8(10)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       80
_diffrn_reflns_limit_h_min       -80
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49941
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_T_max  0.7890
_exptl_absorpt_correction_T_min  0.5438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9936
_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.034
_refine_diff_density_max         2.910
_refine_diff_density_min         -1.703
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1246
_refine_ls_number_reflns         17115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0990
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+465.1926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2294
_refine_ls_wR_factor_ref         0.2429
_reflns_number_gt                13772
_reflns_number_total             17115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00064e2.cif
_cod_data_source_block           FO4516
_cod_depositor_comments
'Adding full bibliography for 7034479--7034480.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7034479
_publcif_datablock.id            {b05384f7-a052-4417-a4fa-fb48f570030b}