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_4078784
_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         'C66 H49 Cl4 Fe2 N4 O5 P S2'
_chemical_formula_sum            'C66 H49 Cl4 Fe2 N4 O5 P S2'
_chemical_formula_weight         1326.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 97.235(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0944(6)
_cell_length_b                   8.8897(3)
_cell_length_c                   46.427(2)
_cell_measurement_reflns_used    10224
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      1.4
_cell_volume                     6180.2(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_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 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            48749
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.9252
_exptl_absorpt_correction_T_min  0.7751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.980
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         14228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0734
_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^)+(0.0679P)^2^+12.3549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1773
_reflns_number_gt                12267
_reflns_number_total             14228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300418z_si_002.cif
_cod_data_source_block           3
_cod_original_cell_volume        6180.1(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4078784