Synthesis, Structural Characterization, and Properties of Some Functionalized Phosphine-Containing Diiron Complexes As Models for the Active Site of [FeFe]-Hydrogenases
Song, Li-Cheng; Wang, Liang-Xing; Jia, Guo-Jun; Li, Qian-Li; Ming, Jiang-Bo; Organometallics 31 (2012) 5081–; doi:10.1021/om300418z

data_4078785
_publ_section_title
;
 Synthesis, Structural Characterization, and Properties of Some
 Functionalized Phosphine-Containing Diiron Complexes As Models for the
 Active Site of [FeFe]-Hydrogenases
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              5081
_journal_paper_doi               10.1021/om300418z
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C71 H52 Fe2 N5 O7 P S2'
_chemical_formula_sum            'C71 H52 Fe2 N5 O7 P S2'
_chemical_formula_weight         1293.97
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.937(5)
_cell_angle_beta                 85.694(6)
_cell_angle_gamma                86.281(5)
_cell_formula_units_Z            2
_cell_length_a                   12.102(2)
_cell_length_b                   14.449(3)
_cell_length_c                   17.298(3)
_cell_measurement_reflns_used    6258
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.2
_cell_volume                     2956.2(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_av_sigmaI/netI    0.1387
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30573
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.8808
_exptl_absorpt_correction_T_min  0.8593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         10413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0742
_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^)+(0.0579P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1743
_reflns_number_gt                6622
_reflns_number_total             10413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300418z_si_002.cif
_cod_data_source_block           4
_cod_database_code               4078785