A Novel [FeFe] Hydrogenase Model with a (SCH2)2P═O Moiety
Almazahreh, Laith R.; Apfel, Ulf-Peter; Imhof, Wolfgang; Rudolph, Manfred; Görls, Helmar; Talarmin, Jean; Schollhammer, Philippe; El-khateeb, Mohammad; Weigand, Wolfgang; Organometallics 32 (2013) 4523–; doi:10.1021/om4003544

data_4081240
_publ_section_title
;
 A Novel [FeFe] Hydrogenase Model with a (SCH2)2P&#x2550;O Moiety
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4523
_journal_paper_doi               10.1021/om4003544
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C14 H9 Fe2 O7 P S2'
_chemical_formula_sum            'C14 H9 Fe2 O7 P S2'
_chemical_formula_weight         496.00
_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                101.279(3)
_cell_angle_beta                 90.192(3)
_cell_angle_gamma                93.730(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3196(4)
_cell_length_b                   9.2393(4)
_cell_length_c                   13.5606(4)
_cell_measurement_reflns_used    5939
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.96
_cell_volume                     897.34(7)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5939
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.972
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0432P)^2^+5.7689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                3607
_reflns_number_total             4023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4003544_si_001.cif
_cod_data_source_block           FO4259
_cod_database_code               4081240