Models of the iron-only hydrogenase: a comparison of chelate and bridge isomers of Fe2(CO)4{Ph2PN(R)PPh2}(μ-pdt) as proton-reduction catalysts.
Ghosh, Shishir; Hogarth, Graeme; Hollingsworth, Nathan; Holt, Katherine B.; Richards, Idris; Richmond, Michael G.; Sanchez, Ben E.; Unwin, David; Dalton transactions (Cambridge, England : 2003) 42 (2013) 6775–6792; doi:10.1039/c3dt50147g

data_7021260
_publ_section_title
;
 Models of the iron-only hydrogenase: a comparison of chelate and bridge
 isomers of Fe2(CO)4{Ph2PN(R)PPh2}(\m-pdt) as proton-reduction catalysts.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6775
_journal_page_last               6792
_journal_paper_doi               10.1039/c3dt50147g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C36 H36 B Cl4 F4 Fe2 N O4 P2 S2'
_chemical_formula_weight         1013.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.751(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.321(3)
_cell_length_b                   31.564(9)
_cell_length_c                   13.987(4)
_cell_measurement_temperature    150(2)
_cell_volume                     4043(2)
_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 0.993
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker SMART 1K CCD 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  0.1001
_diffrn_reflns_av_sigmaI/netI    0.1699
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34315
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  0.7918
_exptl_absorpt_correction_T_min  0.6402
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.795
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         9563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.795
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0418P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                4650
_reflns_number_total             9563
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3dt50147g.txt
_cod_data_source_block           str0954
_cod_original_cell_volume        4042.9(19)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7021260